2419 lines
239 KiB
Plaintext
2419 lines
239 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_71.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 71 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 2150
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main_MD> Size of nv and nvoiz: 71 7100
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main_MD> Size of nv and nvoiz: 71 7100
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 71
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.15198188400999538 5.0303768912668863E-002 -7.4797630095376114E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32121315785715077 0.33330494473627298 0.26983115660865975 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.9942078268638903E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.90453 6.33992 1.11940
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force_rgl> df(natom) -1.84703 1.62814 6.26772
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preparo> THERMALIZATION PROCESS AT 1388.7322764537810
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -153.40618567950835 12.258127003581677 -165.66431268309003 6.9375980887651683E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 43
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FREEZING PROCESS: loop number 1 T-loop= 1359.0000000000000
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main_MD> interactions number 1 at Temperature= 1359.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.79597 -2.52737 0.50528
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force_rgl> df(natom) 0.84112 -3.55806 0.24725
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5.0000 -166.89627 -154.94360 11.95268 3.27654 -153.26925 1279.77491
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10.0000 -166.68313 -154.35300 12.33013 3.26186 -153.52096 1340.21319
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15.0000 -165.58624 -153.56698 12.01926 3.27636 -153.27233 1326.38817
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20.0000 -163.21129 -149.79469 13.41660 3.37766 -151.53532 1384.94134
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25.0000 -162.19540 -149.54411 12.65129 3.48384 -149.71480 1437.22169
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30.0000 -165.71604 -153.38146 12.33457 3.37397 -151.59860 1398.83184
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35.0000 -164.57382 -149.05201 15.52181 3.41657 -150.86824 1405.86866
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40.0000 -165.66162 -154.30234 11.35928 3.35722 -151.88590 1368.63234
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45.0000 -164.24891 -151.42715 12.82176 3.35610 -151.90511 1363.43827
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50.0000 -167.67105 -154.95872 12.71233 3.27092 -153.36567 1303.95633
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55.0000 -163.68177 -153.11484 10.56692 3.25937 -153.56368 1283.42752
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60.0000 -162.25200 -147.39545 14.85655 3.45751 -150.16626 1451.57911
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65.0000 -162.25079 -147.37043 14.88036 3.55016 -148.57767 1498.79554
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70.0000 -164.16629 -151.16555 13.00074 3.50706 -149.31669 1486.43600
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75.0000 -163.18877 -148.80640 14.38236 3.54847 -148.60661 1485.90883
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80.0000 -162.16096 -147.13583 15.02513 3.54027 -148.74727 1464.16604
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85.0000 -158.65413 -145.31228 13.34185 3.62611 -147.27536 1500.06829
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90.0000 -162.43676 -149.96733 12.46943 3.66708 -146.57282 1583.51520
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95.0000 -164.15128 -150.65451 13.49678 3.45222 -150.25690 1445.94005
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100.0000 -166.80295 -154.42371 12.37924 3.34160 -152.15370 1355.23487
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105.0000 -167.28939 -154.25006 13.03932 3.11497 -156.03957 1204.74030
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110.0000 -165.32845 -152.29146 13.03699 3.25728 -153.59938 1317.69984
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115.0000 -164.83602 -153.51552 11.32050 3.30880 -152.71615 1329.19873
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120.0000 -162.17559 -148.57467 13.60092 3.37221 -151.62882 1378.59828
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125.0000 -162.99038 -149.04526 13.94511 3.52060 -149.08447 1422.38216
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130.0000 -163.49359 -150.54786 12.94573 3.59131 -147.87202 1536.14073
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135.0000 -163.72644 -151.51133 12.21511 3.42059 -150.79935 1399.25132
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140.0000 -164.10021 -151.47530 12.62491 3.32801 -152.38679 1269.10187
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145.0000 -166.87906 -152.45692 14.42214 3.38405 -151.42587 1376.94269
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150.0000 -164.13747 -151.61194 12.52553 3.36718 -151.71514 1313.46351
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155.0000 -166.44338 -153.62973 12.81365 3.33126 -152.33093 1311.28484
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160.0000 -165.02350 -153.67635 11.34715 3.30486 -152.78356 1347.13652
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165.0000 -164.88030 -153.86919 11.01111 3.31319 -152.64079 1329.99146
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170.0000 -161.94636 -151.58537 10.36099 3.39446 -151.24733 1351.32442
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175.0000 -164.99082 -150.00781 14.98301 3.45956 -150.13109 1444.07708
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180.0000 -164.89745 -150.38945 14.50800 3.39002 -151.32351 1426.42547
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185.0000 -163.15415 -150.93378 12.22037 3.45435 -150.22039 1435.79423
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190.0000 -166.66808 -152.26739 14.40070 3.33990 -152.18288 1366.51743
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195.0000 -164.98088 -152.40536 12.57552 3.28786 -153.07509 1319.86801
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200.0000 -163.99261 -151.71730 12.27531 3.32627 -152.41659 1341.42915
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205.0000 -164.56279 -152.13069 12.43211 3.37894 -151.51348 1402.25834
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210.0000 -167.15465 -155.03946 12.11519 3.23280 -154.01921 1227.40144
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215.0000 -161.86374 -149.25149 12.61224 3.32851 -152.37813 1332.71603
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220.0000 -161.93241 -148.65014 13.28228 3.47638 -149.84264 1437.68519
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225.0000 -162.62904 -149.17993 13.44911 3.47412 -149.88149 1459.76746
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230.0000 -163.79755 -152.01467 11.78287 3.46238 -150.08268 1443.51699
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235.0000 -163.32222 -151.73271 11.58951 3.41212 -150.94456 1390.79996
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240.0000 -164.63599 -152.51848 12.11751 3.28361 -153.14793 1337.84970
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245.0000 -164.03064 -153.36790 10.66274 3.39618 -151.21785 1404.26250
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250.0000 -163.24963 -152.91723 10.33240 3.40773 -151.01983 1424.54131
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FREEZING PROCESS: loop number 2 T-loop= 1334.0000000000000
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main_MD> interactions number 2 at Temperature= 1334.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.40153 0.86893 -0.19244
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force_rgl> df(natom) 0.46506 2.19564 -0.47579
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255.0000 -164.88665 -150.47834 14.40831 3.36860 -151.69079 1389.83205
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260.0000 -164.47506 -150.45818 14.01688 3.43373 -150.57407 1401.31100
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265.0000 -162.47794 -151.96971 10.50823 3.37048 -151.65851 1328.04830
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270.0000 -164.14046 -153.20384 10.93663 3.31431 -152.62162 1306.74070
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275.0000 -164.48564 -150.98849 13.49715 3.33433 -152.27837 1354.48414
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280.0000 -167.12301 -154.20945 12.91357 3.35244 -151.96778 1359.10450
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285.0000 -164.63236 -155.13358 9.49878 3.19257 -154.70893 1284.54375
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290.0000 -165.48632 -154.42217 11.06415 3.18363 -154.86235 1210.18166
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295.0000 -163.56572 -151.42248 12.14324 3.35663 -151.89599 1341.42552
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300.0000 -165.39206 -154.03793 11.35413 3.30669 -152.75218 1280.72123
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305.0000 -166.44787 -154.31907 12.12880 3.22451 -154.16129 1276.39063
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310.0000 -165.29267 -151.96492 13.32774 3.30538 -152.77471 1322.57679
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315.0000 -161.61574 -149.93771 11.67803 3.35750 -151.88102 1370.12399
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320.0000 -161.76376 -149.02564 12.73812 3.48212 -149.74432 1417.79660
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325.0000 -166.10260 -151.83281 14.26979 3.46351 -150.06337 1427.87786
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330.0000 -165.97363 -155.47912 10.49451 3.21600 -154.30726 1266.62991
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335.0000 -164.59638 -153.14291 11.45347 3.18359 -154.86300 1231.55889
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340.0000 -165.07661 -152.90087 12.17575 3.22706 -154.11756 1307.54554
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345.0000 -165.07341 -152.64166 12.43175 3.22556 -154.14337 1252.14952
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350.0000 -165.47071 -152.78994 12.68077 3.42617 -150.70368 1403.90872
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355.0000 -163.98682 -152.42441 11.56241 3.28067 -153.19842 1272.35267
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360.0000 -161.79362 -150.45406 11.33957 3.46374 -150.05938 1394.58140
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365.0000 -161.97328 -148.55085 13.42243 3.54750 -148.62320 1442.53233
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370.0000 -164.80533 -151.08043 13.72490 3.47245 -149.91001 1414.16599
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375.0000 -163.75758 -150.41333 13.34425 3.39206 -151.28842 1356.03294
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380.0000 -165.27172 -150.68014 14.59158 3.43803 -150.50019 1411.29474
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385.0000 -163.70763 -153.60660 10.10102 3.30394 -152.79942 1316.24322
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390.0000 -165.31443 -153.81950 11.49493 3.23341 -154.00874 1253.06607
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395.0000 -163.42441 -150.02711 13.39731 3.34070 -152.16915 1333.92521
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400.0000 -163.82096 -150.79323 13.02773 3.38581 -151.39558 1414.32157
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405.0000 -165.28598 -150.49251 14.79347 3.42965 -150.64398 1412.05328
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410.0000 -161.70342 -147.71326 13.99015 3.42024 -150.80523 1421.20302
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415.0000 -163.74939 -152.19442 11.55496 3.40954 -150.98878 1385.75331
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420.0000 -164.17563 -151.36458 12.81105 3.37837 -151.52325 1337.17591
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425.0000 -164.99757 -153.40228 11.59528 3.35560 -151.91366 1338.32210
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430.0000 -161.87928 -150.85312 11.02616 3.31054 -152.68620 1272.19667
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435.0000 -162.90168 -148.82373 14.07795 3.51329 -149.20986 1521.98984
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440.0000 -164.33601 -151.27674 13.05928 3.43099 -150.62094 1381.77573
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445.0000 -164.10628 -151.37574 12.73054 3.34790 -152.04567 1359.63623
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450.0000 -165.37241 -153.26907 12.10334 3.36412 -151.76748 1373.71729
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455.0000 -162.98426 -152.54861 10.43565 3.26247 -153.51039 1297.62999
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460.0000 -164.63989 -153.71166 10.92824 3.36915 -151.68131 1339.51482
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465.0000 -161.26765 -151.29526 9.97240 3.28308 -153.15711 1294.94555
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470.0000 -163.31251 -150.90410 12.40841 3.41484 -150.89784 1388.08501
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475.0000 -164.84649 -151.53845 13.30804 3.40592 -151.05075 1367.62293
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480.0000 -165.35263 -152.68499 12.66764 3.46008 -150.12223 1444.00503
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485.0000 -164.57538 -151.99319 12.58219 3.34031 -152.17588 1323.97383
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490.0000 -164.44736 -152.29436 12.15300 3.30612 -152.76211 1354.10398
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495.0000 -166.16252 -154.01378 12.14874 3.33541 -152.25989 1351.93019
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500.0000 -163.44655 -150.55431 12.89224 3.35229 -151.97044 1364.29152
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FREEZING PROCESS: loop number 3 T-loop= 1309.0000000000000
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main_MD> interactions number 3 at Temperature= 1309.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.24756 0.63769 0.18017
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force_rgl> df(natom) 3.50112 0.77558 -0.22377
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505.0000 -167.43324 -152.11991 15.31333 3.46219 -150.08599 1431.83512
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510.0000 -163.47165 -150.60864 12.86301 3.47352 -149.89166 1450.49425
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515.0000 -162.89228 -148.18167 14.71061 3.43274 -150.59104 1387.77831
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520.0000 -162.63212 -149.91400 12.71812 3.56872 -148.25936 1463.03302
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525.0000 -162.33635 -150.24831 12.08804 3.46099 -150.10666 1452.53745
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530.0000 -165.83987 -152.32489 13.51499 3.42422 -150.73698 1412.84023
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535.0000 -165.88490 -154.59198 11.29292 3.23025 -154.06291 1300.20689
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540.0000 -165.93727 -155.47269 10.46457 3.18437 -154.84964 1234.54498
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545.0000 -166.00749 -154.71089 11.29661 3.14939 -155.44933 1155.20375
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550.0000 -166.62844 -155.40739 11.22105 3.16047 -155.25942 1243.51328
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555.0000 -166.33355 -155.30625 11.02730 3.13444 -155.70575 1178.88352
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560.0000 -165.92957 -156.32964 9.59993 3.13560 -155.68583 1219.83943
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|
565.0000 -166.72081 -156.03546 10.68535 3.06213 -156.94558 1165.59851
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|
570.0000 -165.30474 -153.84212 11.46262 3.17664 -154.98223 1233.60970
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575.0000 -166.92293 -153.88047 13.04246 3.18836 -154.78125 1252.21435
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|
580.0000 -167.60525 -155.95238 11.65287 3.20571 -154.48363 1278.62434
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585.0000 -164.44786 -153.41459 11.03326 3.15564 -155.34224 1220.23680
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|
590.0000 -163.13549 -151.08781 12.04768 3.35091 -151.99411 1367.50061
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|
595.0000 -164.47938 -154.33563 10.14375 3.31203 -152.66078 1295.53556
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|
600.0000 -162.99282 -152.21901 10.77381 3.31119 -152.67509 1344.60787
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|
605.0000 -165.78914 -152.98914 12.79999 3.31211 -152.65932 1295.45699
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|
610.0000 -167.66688 -154.74813 12.91875 3.33258 -152.30827 1350.62499
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|
615.0000 -166.36520 -157.61794 8.74726 3.08968 -156.47327 1174.29884
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|
620.0000 -164.43292 -154.04010 10.39282 3.13193 -155.74878 1184.39269
|
|
625.0000 -165.14888 -154.17646 10.97243 3.21255 -154.36638 1232.09464
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|
630.0000 -165.79624 -154.11267 11.68357 3.24147 -153.87054 1266.58899
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|
635.0000 -165.95377 -153.55490 12.39887 3.25034 -153.71841 1294.05380
|
|
640.0000 -163.88338 -150.58354 13.29984 3.40411 -151.08191 1356.55757
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|
645.0000 -164.61882 -152.20650 12.41232 3.37868 -151.51797 1364.63415
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|
650.0000 -164.73386 -151.08860 13.64526 3.30247 -152.82466 1318.37439
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|
655.0000 -166.06472 -152.97086 13.09386 3.32313 -152.47046 1343.78962
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|
660.0000 -164.40563 -154.97488 9.43075 3.18009 -154.92294 1206.74666
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|
665.0000 -166.42367 -154.01476 12.40891 3.24420 -153.82378 1306.43887
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|
670.0000 -165.49334 -155.07065 10.42269 3.17623 -154.98916 1203.55548
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|
675.0000 -164.35898 -151.62659 12.73238 3.17846 -154.95094 1221.43325
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|
680.0000 -162.19197 -151.39559 10.79638 3.43057 -150.62814 1367.73949
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|
685.0000 -165.42038 -153.56572 11.85466 3.33097 -152.33603 1343.70361
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|
690.0000 -165.82600 -151.96966 13.85634 3.33172 -152.32316 1374.84029
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|
695.0000 -163.55601 -151.46265 12.09336 3.34504 -152.09478 1330.47246
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|
700.0000 -163.45693 -150.94800 12.50894 3.36086 -151.82342 1340.14264
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|
705.0000 -162.79842 -150.26390 12.53452 3.44491 -150.38228 1442.01387
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|
710.0000 -165.37660 -152.29432 13.08228 3.44260 -150.42183 1457.59391
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|
715.0000 -165.34305 -153.44347 11.89959 3.29624 -152.93142 1286.12744
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|
720.0000 -162.82271 -151.45683 11.36587 3.35428 -151.93619 1346.91023
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|
725.0000 -164.03639 -152.40502 11.63138 3.43871 -150.48865 1430.91268
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|
730.0000 -165.10875 -153.07897 12.02978 3.22412 -154.16805 1286.31296
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|
735.0000 -166.82761 -154.20145 12.62616 3.28255 -153.16614 1303.33471
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|
740.0000 -162.22127 -149.79047 12.43080 3.34044 -152.17355 1341.73474
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745.0000 -164.79588 -153.24632 11.54955 3.39879 -151.17314 1377.27562
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750.0000 -164.82632 -153.93132 10.89500 3.28591 -153.10860 1299.56717
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FREEZING PROCESS: loop number 4 T-loop= 1284.0000000000000
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main_MD> interactions number 4 at Temperature= 1284.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.65388 1.37651 3.08177
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|
force_rgl> df(natom) -4.35620 2.60092 -1.00378
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|
755.0000 -169.11587 -156.96267 12.15320 3.21874 -154.26026 1261.33042
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|
760.0000 -165.80098 -152.94735 12.85362 3.14883 -155.45905 1223.52350
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|
765.0000 -164.27026 -152.26638 12.00388 3.29913 -152.88185 1300.21736
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|
770.0000 -166.59981 -154.41632 12.18349 3.16521 -155.17821 1203.22160
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|
775.0000 -165.96280 -154.69423 11.26857 3.26529 -153.46220 1281.38327
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|
780.0000 -167.65420 -154.27797 13.37623 3.18790 -154.78916 1239.27574
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|
785.0000 -166.50015 -151.39565 15.10450 3.34743 -152.05368 1387.47670
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|
790.0000 -165.43535 -153.16177 12.27358 3.32858 -152.37698 1370.96815
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|
795.0000 -167.39427 -155.80151 11.59276 3.15454 -155.36100 1214.10729
|
|
800.0000 -165.95988 -154.61113 11.34875 3.12476 -155.87168 1159.66001
|
|
805.0000 -166.61653 -155.25913 11.35740 3.11201 -156.09031 1195.64890
|
|
810.0000 -164.42338 -152.55941 11.86398 3.28191 -153.17714 1312.18047
|
|
815.0000 -167.14857 -153.57452 13.57406 3.31504 -152.60908 1305.35649
|
|
820.0000 -164.67404 -152.66083 12.01321 3.29428 -152.96506 1332.07943
|
|
825.0000 -164.75269 -153.96844 10.78425 3.27314 -153.32751 1315.05037
|
|
830.0000 -165.85828 -153.40254 12.45574 3.24459 -153.81711 1254.34347
|
|
835.0000 -164.89461 -155.33172 9.56289 3.21019 -154.40693 1258.01922
|
|
840.0000 -165.29219 -152.78977 12.50242 3.22764 -154.10766 1270.62024
|
|
845.0000 -168.68825 -155.50468 13.18357 3.18930 -154.76503 1255.13164
|
|
850.0000 -162.98532 -152.34928 10.63604 3.26737 -153.42641 1286.49247
|
|
855.0000 -165.67003 -152.81874 12.85129 3.28879 -153.05913 1294.23059
|
|
860.0000 -164.62608 -151.54568 13.08041 3.34038 -152.17452 1362.46578
|
|
865.0000 -165.45263 -154.38740 11.06524 3.30587 -152.76629 1317.71855
|
|
870.0000 -164.75879 -154.91400 9.84478 3.23601 -153.96409 1296.53596
|
|
875.0000 -164.47850 -152.57958 11.89891 3.22033 -154.23302 1283.09508
|
|
880.0000 -165.81453 -155.64070 10.17383 3.23415 -153.99603 1278.98233
|
|
885.0000 -165.37933 -155.07030 10.30904 3.09625 -156.36058 1160.38444
|
|
890.0000 -161.73521 -148.01362 13.72159 3.34158 -152.15411 1354.01825
|
|
895.0000 -162.56621 -150.20246 12.36374 3.51214 -149.22952 1482.57107
|
|
900.0000 -161.27928 -148.81781 12.46147 3.51737 -149.13992 1473.19402
|
|
905.0000 -163.45809 -148.93770 14.52039 3.48554 -149.68557 1418.49795
|
|
910.0000 -164.45711 -152.10786 12.34925 3.40625 -151.04518 1381.43577
|
|
915.0000 -161.69326 -150.72599 10.96727 3.40254 -151.10885 1348.11678
|
|
920.0000 -161.76144 -146.90273 14.85870 3.54266 -148.70619 1483.04658
|
|
925.0000 -164.45279 -152.74126 11.71153 3.41019 -150.97757 1383.68853
|
|
930.0000 -163.78793 -152.00001 11.78792 3.33550 -152.25835 1338.13171
|
|
935.0000 -165.58290 -153.17070 12.41220 3.30175 -152.83689 1319.13166
|
|
940.0000 -166.44402 -154.29732 12.14670 3.22481 -154.15620 1268.00236
|
|
945.0000 -166.38580 -152.42241 13.96339 3.32351 -152.46378 1356.63911
|
|
950.0000 -163.44421 -150.45428 12.98993 3.37189 -151.63436 1344.00351
|
|
955.0000 -166.58540 -155.93973 10.64567 3.26849 -153.40724 1303.33335
|
|
960.0000 -165.03583 -153.90114 11.13469 3.22907 -154.08313 1286.11402
|
|
965.0000 -165.24879 -154.22867 11.02012 3.30510 -152.77953 1285.61472
|
|
970.0000 -164.91878 -153.94530 10.97348 3.29960 -152.87378 1281.00226
|
|
975.0000 -166.99725 -155.30639 11.69086 3.20688 -154.46360 1244.68527
|
|
980.0000 -166.24513 -153.93216 12.31297 3.20983 -154.41305 1219.26282
|
|
985.0000 -164.57911 -152.99999 11.57912 3.24346 -153.83636 1285.32080
|
|
990.0000 -164.68939 -151.51232 13.17707 3.32492 -152.43965 1284.05882
|
|
995.0000 -164.90760 -153.04311 11.86449 3.38223 -151.45702 1406.46334
|
|
1000.0000 -165.38774 -152.95125 12.43649 3.33066 -152.34131 1363.09108
|
|
FREEZING PROCESS: loop number 5 T-loop= 1259.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1259.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.52083 2.35419 3.81850
|
|
force_rgl> df(natom) -1.52051 -0.86080 4.33894
|
|
1005.0000 -164.72293 -152.91718 11.80576 3.29016 -153.03565 1311.91708
|
|
1010.0000 -166.84476 -155.65283 11.19193 3.24113 -153.87641 1250.99007
|
|
1015.0000 -168.10656 -155.30531 12.80125 3.09071 -156.45555 1170.59807
|
|
1020.0000 -166.86180 -154.28424 12.57756 3.13982 -155.61344 1218.19001
|
|
1025.0000 -167.43757 -157.25672 10.18085 3.16965 -155.10205 1223.98970
|
|
1030.0000 -168.68742 -155.22814 13.45929 3.21106 -154.39192 1275.41593
|
|
1035.0000 -165.40819 -154.29019 11.11799 3.20204 -154.54655 1266.58788
|
|
1040.0000 -167.20193 -154.41365 12.78829 3.19900 -154.59868 1264.32770
|
|
1045.0000 -163.95201 -151.85548 12.09654 3.30967 -152.70114 1331.72488
|
|
1050.0000 -165.35420 -154.15531 11.19889 3.27208 -153.34573 1298.00347
|
|
1055.0000 -164.75724 -153.85496 10.90229 3.20869 -154.43257 1285.26723
|
|
1060.0000 -165.90649 -154.29210 11.61438 3.22852 -154.09259 1287.16842
|
|
1065.0000 -168.90090 -157.27424 11.62667 3.08691 -156.52076 1185.59871
|
|
1070.0000 -167.45339 -155.01135 12.44204 3.15546 -155.34530 1239.65576
|
|
1075.0000 -163.15501 -153.42456 9.73045 3.21364 -154.34770 1271.84401
|
|
1080.0000 -166.58259 -154.83026 11.75233 3.27378 -153.31658 1285.02386
|
|
1085.0000 -167.21073 -156.62852 10.58221 3.11740 -155.99792 1198.32966
|
|
1090.0000 -165.70904 -153.22063 12.48841 3.16109 -155.24871 1196.09622
|
|
1095.0000 -162.17094 -150.18406 11.98688 3.39693 -151.20496 1358.01079
|
|
1100.0000 -166.81561 -155.15689 11.65872 3.33537 -152.26047 1331.22070
|
|
1105.0000 -165.03867 -153.20030 11.83837 3.18438 -154.84940 1250.63560
|
|
1110.0000 -165.67640 -154.49273 11.18367 3.26743 -153.42548 1297.94849
|
|
1115.0000 -167.73564 -157.07347 10.66218 3.13990 -155.61208 1166.79734
|
|
1120.0000 -167.06501 -156.58660 10.47841 3.11019 -156.12160 1203.85059
|
|
1125.0000 -166.03874 -155.29637 10.74237 3.09276 -156.42031 1182.76351
|
|
1130.0000 -165.72773 -153.92449 11.80325 3.20144 -154.55695 1273.95248
|
|
1135.0000 -165.64748 -154.04628 11.60120 3.20125 -154.56025 1258.89768
|
|
1140.0000 -166.75668 -155.03421 11.72246 3.15582 -155.33913 1220.70847
|
|
1145.0000 -166.22531 -154.40036 11.82495 3.21542 -154.31728 1259.23035
|
|
1150.0000 -164.64278 -153.04187 11.60091 3.20227 -154.54261 1235.13511
|
|
1155.0000 -164.36886 -150.35690 14.01196 3.30205 -152.83186 1319.84224
|
|
1160.0000 -164.17322 -151.20829 12.96493 3.32418 -152.45238 1332.26095
|
|
1165.0000 -167.41239 -154.52966 12.88273 3.28049 -153.20154 1319.87906
|
|
1170.0000 -164.61527 -152.68376 11.93151 3.23177 -154.03689 1276.58889
|
|
1175.0000 -165.41764 -154.89263 10.52501 3.29491 -152.95421 1296.74320
|
|
1180.0000 -165.08804 -153.90369 11.18435 3.22341 -154.18020 1261.14245
|
|
1185.0000 -167.67503 -156.07174 11.60329 3.22167 -154.21010 1216.95579
|
|
1190.0000 -166.86972 -156.18231 10.68742 3.08638 -156.52980 1187.36892
|
|
1195.0000 -166.42708 -157.15683 9.27026 3.07484 -156.72761 1151.92884
|
|
1200.0000 -164.99233 -151.40076 13.59157 3.27171 -153.35210 1286.07628
|
|
1205.0000 -166.80927 -155.45894 11.35033 3.25105 -153.70635 1295.37156
|
|
1210.0000 -166.06495 -156.30138 9.76358 3.13105 -155.76383 1188.35656
|
|
1215.0000 -167.36471 -156.46607 10.89864 3.06597 -156.87977 1154.07560
|
|
1220.0000 -167.19570 -154.97760 12.21809 3.16440 -155.19201 1212.46772
|
|
1225.0000 -167.73612 -155.99086 11.74525 3.13974 -155.61489 1200.68769
|
|
1230.0000 -164.83066 -153.13888 11.69178 3.16749 -155.13899 1224.28998
|
|
1235.0000 -166.01889 -153.11735 12.90154 3.27612 -153.27637 1297.73085
|
|
1240.0000 -164.35103 -154.84015 9.51088 3.24461 -153.81678 1287.17915
|
|
1245.0000 -167.51202 -155.23534 12.27668 3.19365 -154.69056 1241.71937
|
|
1250.0000 -166.86213 -156.06654 10.79559 3.09863 -156.31981 1148.67200
|
|
FREEZING PROCESS: loop number 6 T-loop= 1234.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1234.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.80265 1.13266 1.94209
|
|
force_rgl> df(natom) -0.16294 -0.24289 1.14639
|
|
1255.0000 -167.29610 -155.56219 11.73391 3.10453 -156.21866 1143.05611
|
|
1260.0000 -165.86417 -156.13488 9.72929 3.20202 -154.54695 1270.69100
|
|
1265.0000 -165.22786 -154.62076 10.60710 3.13633 -155.67334 1180.62936
|
|
1270.0000 -164.99860 -153.74171 11.25690 3.21547 -154.31638 1234.98073
|
|
1275.0000 -166.12298 -154.06702 12.05596 3.22124 -154.21741 1249.56098
|
|
1280.0000 -168.10360 -155.32731 12.77629 3.15544 -155.34559 1252.23065
|
|
1285.0000 -166.59972 -156.04666 10.55306 3.20111 -154.56262 1242.44809
|
|
1290.0000 -168.47842 -157.62220 10.85623 3.04151 -157.29915 1152.37054
|
|
1295.0000 -168.26807 -155.47207 12.79600 3.00910 -157.85491 1143.51009
|
|
1300.0000 -166.22230 -155.99222 10.23009 3.12375 -155.88910 1216.36274
|
|
1305.0000 -163.92110 -154.01215 9.90895 3.23474 -153.98595 1245.87352
|
|
1310.0000 -165.96808 -154.32269 11.64539 3.27041 -153.37441 1285.99639
|
|
1315.0000 -165.87683 -153.73372 12.14311 3.21881 -154.25916 1285.03141
|
|
1320.0000 -165.56852 -155.36338 10.20513 3.20707 -154.46036 1248.89825
|
|
1325.0000 -166.59737 -155.22429 11.37308 3.16251 -155.22439 1218.14865
|
|
1330.0000 -167.42774 -155.58620 11.84155 3.05731 -157.02831 1148.53382
|
|
1335.0000 -164.97611 -156.34001 8.63611 3.11935 -155.96444 1199.33191
|
|
1340.0000 -167.06812 -154.33343 12.73469 3.14550 -155.51609 1198.91015
|
|
1345.0000 -165.28541 -155.44443 9.84098 3.23028 -154.06248 1262.23218
|
|
1350.0000 -168.96898 -157.10620 11.86278 3.16205 -155.23230 1198.98228
|
|
1355.0000 -166.60056 -153.76668 12.83388 3.12033 -155.94772 1224.79204
|
|
1360.0000 -166.99445 -154.20481 12.78964 3.16008 -155.26608 1246.04740
|
|
1365.0000 -165.89093 -155.85804 10.03289 3.12450 -155.87622 1229.53944
|
|
1370.0000 -168.65486 -156.78361 11.87126 3.11316 -156.07065 1195.68467
|
|
1375.0000 -169.12778 -159.57883 9.54895 2.89818 -159.75665 1072.41921
|
|
1380.0000 -166.92064 -155.15854 11.76209 3.07224 -156.77223 1195.01484
|
|
1385.0000 -165.25032 -153.71590 11.53442 3.17718 -154.97286 1261.02196
|
|
1390.0000 -165.76570 -155.35047 10.41523 3.15463 -155.35953 1220.26963
|
|
1395.0000 -166.66640 -156.18103 10.48538 3.05424 -157.08089 1178.23134
|
|
1400.0000 -164.64094 -154.01731 10.62363 3.14765 -155.47922 1189.91068
|
|
1405.0000 -166.87504 -156.69397 10.18107 3.18334 -154.86732 1242.44290
|
|
1410.0000 -167.63830 -155.58544 12.05286 3.02445 -157.59163 1130.90191
|
|
1415.0000 -166.71441 -154.69797 12.01644 3.18373 -154.86052 1267.70244
|
|
1420.0000 -167.32477 -154.82189 12.50288 3.20813 -154.44222 1285.74522
|
|
1425.0000 -164.89610 -154.39422 10.50187 3.16945 -155.10551 1227.35312
|
|
1430.0000 -165.64202 -154.24646 11.39556 3.24106 -153.87756 1270.61618
|
|
1435.0000 -165.43383 -156.49057 8.94326 3.21323 -154.35484 1246.08811
|
|
1440.0000 -165.80805 -154.79478 11.01326 3.22319 -154.18399 1281.77109
|
|
1445.0000 -167.41692 -155.97043 11.44649 3.13922 -155.62384 1195.57913
|
|
1450.0000 -166.37544 -153.38463 12.99081 3.15325 -155.38329 1205.27703
|
|
1455.0000 -165.38771 -154.51452 10.87320 3.20453 -154.50389 1247.85045
|
|
1460.0000 -167.52215 -156.37699 11.14516 3.15181 -155.40783 1222.16464
|
|
1465.0000 -166.79281 -157.53344 9.25937 3.01777 -157.70618 1101.54247
|
|
1470.0000 -167.47496 -156.02749 11.44747 3.08832 -156.49648 1176.50973
|
|
1475.0000 -165.67797 -155.14503 10.53294 3.14225 -155.57188 1206.21995
|
|
1480.0000 -166.24129 -154.68227 11.55902 3.18488 -154.84081 1250.38219
|
|
1485.0000 -167.30255 -154.52526 12.77729 3.20437 -154.50661 1257.89171
|
|
1490.0000 -167.14072 -155.53759 11.60313 3.17156 -155.06933 1236.83645
|
|
1495.0000 -167.32378 -155.50475 11.81903 3.15131 -155.41645 1182.16978
|
|
1500.0000 -165.66372 -153.73432 11.92940 3.23762 -153.93648 1297.22567
|
|
FREEZING PROCESS: loop number 7 T-loop= 1209.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1209.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.68288 3.14303 2.68144
|
|
force_rgl> df(natom) -2.92186 2.63474 -0.96938
|
|
1505.0000 -166.44017 -155.08195 11.35822 3.16930 -155.10806 1223.98890
|
|
1510.0000 -167.87994 -155.83439 12.04555 3.15710 -155.31715 1226.10078
|
|
1515.0000 -165.67375 -154.40802 11.26573 3.18295 -154.87387 1223.05936
|
|
1520.0000 -167.58463 -157.08447 10.50016 3.16598 -155.16488 1214.42078
|
|
1525.0000 -163.74735 -151.52687 12.22047 3.20599 -154.47887 1238.15099
|
|
1530.0000 -166.14424 -153.27876 12.86548 3.33953 -152.18914 1356.00061
|
|
1535.0000 -167.27039 -154.74207 12.52833 3.22335 -154.18132 1283.79897
|
|
1540.0000 -167.74881 -155.31790 12.43091 3.21031 -154.40487 1281.05537
|
|
1545.0000 -167.24278 -157.30559 9.93719 3.13645 -155.67131 1226.49940
|
|
1550.0000 -167.19951 -155.91958 11.27993 3.11025 -156.12046 1202.19271
|
|
1555.0000 -166.47909 -155.97081 10.50828 3.08626 -156.53191 1161.53923
|
|
1560.0000 -168.70896 -157.31837 11.39059 3.08582 -156.53942 1176.10566
|
|
1565.0000 -166.20811 -155.46783 10.74028 3.10147 -156.27101 1180.13675
|
|
1570.0000 -167.83243 -157.80818 10.02425 3.04612 -157.22004 1182.57244
|
|
1575.0000 -168.50916 -159.15611 9.35305 2.97531 -158.43416 1092.67811
|
|
1580.0000 -168.54119 -158.29970 10.24149 2.89142 -159.87256 1021.09156
|
|
1585.0000 -168.36317 -158.67727 9.68591 2.97268 -158.47928 1117.78351
|
|
1590.0000 -166.26968 -156.93312 9.33656 3.07056 -156.80098 1133.59137
|
|
1595.0000 -168.07211 -158.65250 9.41961 3.02973 -157.50119 1131.85216
|
|
1600.0000 -168.50558 -158.37364 10.13195 3.03735 -157.37052 1155.76738
|
|
1605.0000 -166.45305 -156.28537 10.16768 2.93800 -159.07393 1110.74396
|
|
1610.0000 -167.71676 -157.61943 10.09733 3.08178 -156.60863 1175.16739
|
|
1615.0000 -168.92869 -157.92684 11.00185 3.01091 -157.82377 1138.75212
|
|
1620.0000 -167.67266 -157.52440 10.14825 2.97811 -158.38621 1069.65347
|
|
1625.0000 -166.12601 -156.29576 9.83025 3.05349 -157.09373 1173.86136
|
|
1630.0000 -166.88709 -157.02953 9.85756 3.08176 -156.60896 1191.91370
|
|
1635.0000 -164.41609 -155.11975 9.29634 3.08742 -156.51201 1174.64031
|
|
1640.0000 -166.24102 -155.41413 10.82688 3.10233 -156.25622 1203.93687
|
|
1645.0000 -165.01985 -154.31342 10.70642 3.17418 -155.02431 1211.35640
|
|
1650.0000 -167.55397 -156.98011 10.57387 3.11710 -156.00303 1198.11628
|
|
1655.0000 -167.54414 -156.76083 10.78331 3.10803 -156.15856 1136.10637
|
|
1660.0000 -168.50774 -158.86322 9.64453 2.95445 -158.79191 1095.34822
|
|
1665.0000 -168.80144 -160.14525 8.65619 2.96401 -158.62795 1072.36625
|
|
1670.0000 -167.05861 -157.46089 9.59771 2.93979 -159.04334 1069.65753
|
|
1675.0000 -167.26001 -156.16722 11.09279 3.00070 -157.99893 1118.40718
|
|
1680.0000 -165.12599 -153.31756 11.80844 3.17031 -155.09071 1223.12632
|
|
1685.0000 -167.53568 -153.38161 14.15407 3.23796 -153.93078 1308.12319
|
|
1690.0000 -165.82467 -154.70288 11.12179 3.22819 -154.09830 1274.22568
|
|
1695.0000 -168.00216 -153.84233 14.15983 3.25942 -153.56281 1267.55336
|
|
1700.0000 -166.17402 -155.75166 10.42236 3.23686 -153.94959 1247.87980
|
|
1705.0000 -163.52595 -151.87068 11.65526 3.21860 -154.26269 1242.71244
|
|
1710.0000 -166.44506 -153.14201 13.30305 3.28014 -153.20752 1298.15002
|
|
1715.0000 -167.81285 -155.97023 11.84262 3.19761 -154.62254 1242.06998
|
|
1720.0000 -167.15528 -155.78049 11.37478 3.14445 -155.53414 1202.48016
|
|
1725.0000 -166.12371 -154.42464 11.69907 3.12505 -155.86675 1193.04048
|
|
1730.0000 -167.62984 -156.06389 11.56595 3.17849 -154.95038 1238.55219
|
|
1735.0000 -168.64212 -157.85318 10.78895 3.07053 -156.80160 1185.93846
|
|
1740.0000 -166.86644 -156.44808 10.41836 3.07193 -156.77754 1140.05361
|
|
1745.0000 -165.97460 -154.99829 10.97631 3.11867 -155.97620 1204.76369
|
|
1750.0000 -166.21628 -154.80088 11.41540 3.18443 -154.84854 1207.86777
|
|
FREEZING PROCESS: loop number 8 T-loop= 1184.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1184.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.24681 -2.19508 0.78712
|
|
force_rgl> df(natom) -0.72696 -1.78822 1.43710
|
|
1755.0000 -165.98031 -154.33502 11.64530 3.15687 -155.32109 1209.65276
|
|
1760.0000 -167.73960 -155.82712 11.91249 3.14197 -155.57655 1194.20762
|
|
1765.0000 -167.13867 -157.03519 10.10348 3.15557 -155.34342 1215.76500
|
|
1770.0000 -166.95368 -156.39822 10.55546 3.04252 -157.28185 1120.11950
|
|
1775.0000 -167.53986 -157.40263 10.13723 3.07906 -156.65521 1153.24373
|
|
1780.0000 -167.47574 -157.14902 10.32672 3.06572 -156.88411 1145.97682
|
|
1785.0000 -168.84076 -158.76157 10.07919 3.01831 -157.69696 1138.64536
|
|
1790.0000 -167.54563 -157.03700 10.50862 3.02916 -157.51086 1123.70144
|
|
1795.0000 -168.54562 -157.33074 11.21488 3.06666 -156.86786 1176.24140
|
|
1800.0000 -168.42858 -158.64226 9.78632 2.95363 -158.80597 1083.04343
|
|
1805.0000 -167.06867 -156.27108 10.79759 3.10884 -156.14471 1197.85644
|
|
1810.0000 -167.59088 -156.25141 11.33947 3.06344 -156.92304 1141.23098
|
|
1815.0000 -166.62651 -157.09722 9.52930 3.11814 -155.98517 1181.73333
|
|
1820.0000 -167.89086 -157.23799 10.65287 3.09030 -156.46250 1124.59527
|
|
1825.0000 -168.09206 -157.78502 10.30704 3.02420 -157.59592 1153.70826
|
|
1830.0000 -167.80050 -155.67959 12.12091 3.06812 -156.84295 1150.16268
|
|
1835.0000 -167.60957 -158.57034 9.03923 3.04825 -157.18351 1142.04750
|
|
1840.0000 -166.88462 -156.10126 10.78336 3.12312 -155.89982 1153.18937
|
|
1845.0000 -166.90952 -157.04795 9.86157 3.11861 -155.97723 1171.07833
|
|
1850.0000 -169.12708 -159.10979 10.01729 3.00468 -157.93060 1132.03390
|
|
1855.0000 -166.79128 -156.10891 10.68238 3.02231 -157.62833 1134.24905
|
|
1860.0000 -168.90465 -158.32479 10.57987 3.04318 -157.27054 1123.98479
|
|
1865.0000 -168.66555 -156.43655 12.22900 3.03839 -157.35271 1181.78651
|
|
1870.0000 -166.30791 -154.61846 11.68945 3.13907 -155.62628 1218.60435
|
|
1875.0000 -166.41112 -155.00903 11.40208 3.14710 -155.48872 1217.23306
|
|
1880.0000 -166.92984 -156.51627 10.41357 3.16353 -155.20698 1188.61045
|
|
1885.0000 -169.42195 -156.67913 12.74282 3.12658 -155.84057 1160.25229
|
|
1890.0000 -166.00980 -155.84912 10.16068 3.14454 -155.53247 1182.53590
|
|
1895.0000 -167.26334 -156.28130 10.98204 3.15189 -155.40654 1188.04581
|
|
1900.0000 -165.11992 -155.62958 9.49035 3.10065 -156.28502 1193.25518
|
|
1905.0000 -164.94403 -153.35460 11.58943 3.15773 -155.30640 1232.11933
|
|
1910.0000 -164.97452 -154.87602 10.09850 3.22419 -154.16685 1295.67720
|
|
1915.0000 -167.62813 -156.81897 10.80916 3.09502 -156.38167 1204.93038
|
|
1920.0000 -167.07070 -157.08758 9.98312 3.05151 -157.12761 1140.38771
|
|
1925.0000 -166.20848 -154.55751 11.65097 3.12764 -155.82240 1202.65677
|
|
1930.0000 -165.60671 -153.42220 12.18451 3.22310 -154.18547 1238.75877
|
|
1935.0000 -166.60164 -155.87002 10.73162 3.16111 -155.24839 1210.09272
|
|
1940.0000 -169.81523 -155.52838 14.28685 3.16785 -155.13283 1247.24620
|
|
1945.0000 -167.56062 -158.37079 9.18983 3.08448 -156.56231 1185.75346
|
|
1950.0000 -169.09309 -158.21185 10.88124 2.99596 -158.08024 1116.55080
|
|
1955.0000 -168.29658 -157.15751 11.13907 3.02384 -157.60219 1109.30696
|
|
1960.0000 -168.05168 -157.57006 10.48162 3.05320 -157.09872 1156.52768
|
|
1965.0000 -165.46943 -156.45830 9.01112 3.07369 -156.74737 1140.46764
|
|
1970.0000 -166.71956 -156.32765 10.39190 3.08594 -156.53736 1148.29141
|
|
1975.0000 -167.65198 -156.28733 11.36464 3.08343 -156.58032 1150.86099
|
|
1980.0000 -168.04765 -158.56406 9.48359 3.01039 -157.83267 1130.26522
|
|
1985.0000 -166.60663 -156.96893 9.63771 3.05608 -157.04936 1157.48077
|
|
1990.0000 -168.31588 -155.67707 12.63881 3.10714 -156.17386 1191.27648
|
|
1995.0000 -167.64934 -156.09135 11.55799 3.07605 -156.70686 1161.84193
|
|
2000.0000 -167.60883 -158.63408 8.97475 3.00573 -157.91262 1124.24389
|
|
FREEZING PROCESS: loop number 9 T-loop= 1159.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1159.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59077 -2.31740 -0.73794
|
|
force_rgl> df(natom) -0.34824 -2.71228 -2.20057
|
|
2005.0000 -169.07271 -160.58180 8.49090 2.96468 -158.61658 1084.85929
|
|
2010.0000 -167.30354 -155.76744 11.53610 2.98912 -158.19739 1135.77942
|
|
2015.0000 -167.44761 -155.91538 11.53223 3.12061 -155.94290 1230.96777
|
|
2020.0000 -169.94730 -158.21442 11.73287 3.02823 -157.52684 1149.48179
|
|
2025.0000 -167.35658 -157.10038 10.25620 3.10775 -156.16340 1222.20570
|
|
2030.0000 -166.79677 -156.67263 10.12414 3.05746 -157.02573 1137.94762
|
|
2035.0000 -170.84967 -158.52153 12.32815 3.00794 -157.87466 1108.34392
|
|
2040.0000 -165.24729 -154.19382 11.05347 3.05396 -157.08572 1134.28987
|
|
2045.0000 -168.67963 -156.41517 12.26446 3.15814 -155.29944 1220.29730
|
|
2050.0000 -168.67190 -157.52545 11.14645 3.07496 -156.72555 1183.06320
|
|
2055.0000 -169.45565 -160.10401 9.35164 2.97841 -158.38111 1107.91397
|
|
2060.0000 -171.06754 -161.39533 9.67221 2.82299 -161.04598 1011.78968
|
|
2065.0000 -169.34939 -159.76099 9.58840 2.83692 -160.80713 1016.97627
|
|
2070.0000 -166.81971 -158.67136 8.14836 2.93012 -159.20904 1069.49078
|
|
2075.0000 -167.10739 -156.33342 10.77397 2.99602 -158.07908 1151.89287
|
|
2080.0000 -167.32713 -157.01237 10.31476 3.07209 -156.77484 1156.91923
|
|
2085.0000 -165.74422 -156.78232 8.96190 3.09662 -156.35425 1188.78767
|
|
2090.0000 -167.67741 -157.76679 9.91062 3.02440 -157.59254 1094.41032
|
|
2095.0000 -167.99441 -156.96393 11.03048 3.05283 -157.10506 1141.12070
|
|
2100.0000 -166.90647 -157.18689 9.71958 3.05860 -157.00603 1146.33429
|
|
2105.0000 -167.26223 -158.57901 8.68322 3.09227 -156.42883 1157.98182
|
|
2110.0000 -168.04252 -158.45654 9.58598 2.99647 -158.07144 1101.86178
|
|
2115.0000 -169.46739 -159.23076 10.23663 2.89293 -159.84670 1032.97549
|
|
2120.0000 -169.58002 -158.51562 11.06440 2.99496 -158.09722 1145.49268
|
|
2125.0000 -168.82188 -158.72023 10.10166 3.02690 -157.54966 1114.98499
|
|
2130.0000 -169.19515 -159.14355 10.05159 2.89059 -159.88691 1013.24837
|
|
2135.0000 -167.41385 -157.63585 9.77800 3.02664 -157.55419 1119.24621
|
|
2140.0000 -168.53420 -158.51878 10.01542 3.03535 -157.40483 1153.53465
|
|
2145.0000 -168.33952 -159.29955 9.03998 2.92253 -159.33927 1056.73520
|
|
2150.0000 -166.34652 -156.47022 9.87630 3.04805 -157.18696 1190.66248
|
|
2155.0000 -165.89210 -156.31596 9.57614 3.10418 -156.22463 1175.33465
|
|
2160.0000 -167.70846 -155.75710 11.95135 3.09852 -156.32159 1166.39662
|
|
2165.0000 -165.74574 -155.85614 9.88961 3.15381 -155.37354 1231.88037
|
|
2170.0000 -169.94702 -158.77238 11.17464 2.94245 -158.99759 1072.24466
|
|
2175.0000 -168.95361 -159.00417 9.94944 2.93064 -159.20018 1048.88733
|
|
2180.0000 -168.27102 -159.57009 8.70093 2.94919 -158.88207 1064.48509
|
|
2185.0000 -168.90323 -159.23838 9.66485 2.92905 -159.22744 1080.74994
|
|
2190.0000 -168.65426 -157.18531 11.46895 2.93866 -159.06264 1100.29091
|
|
2195.0000 -167.59032 -158.88513 8.70519 2.95229 -158.82887 1085.40208
|
|
2200.0000 -169.11942 -158.88791 10.23151 2.91991 -159.38409 1062.93679
|
|
2205.0000 -166.63200 -155.25015 11.38185 3.03975 -157.32939 1128.79179
|
|
2210.0000 -166.49528 -156.16413 10.33115 3.17346 -155.03670 1228.08633
|
|
2215.0000 -167.23027 -155.84945 11.38082 3.03985 -157.32760 1135.83745
|
|
2220.0000 -168.17218 -157.74746 10.42472 3.00868 -157.86201 1140.85186
|
|
2225.0000 -169.97903 -159.61141 10.36761 2.96418 -158.62513 1087.97227
|
|
2230.0000 -169.52255 -159.20702 10.31553 2.93100 -159.19393 1066.27830
|
|
2235.0000 -167.41567 -157.54307 9.87261 2.93794 -159.07501 1086.01542
|
|
2240.0000 -169.67965 -160.04654 9.63310 2.97446 -158.44875 1123.48883
|
|
2245.0000 -168.84282 -156.90389 11.93893 3.02414 -157.59694 1135.25886
|
|
2250.0000 -166.09897 -154.15924 11.93973 3.08118 -156.61888 1167.13944
|
|
FREEZING PROCESS: loop number 10 T-loop= 1134.0000000000000
|
|
main_MD> interactions number 10 at Temperature= 1134.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38635 -2.82443 -2.58004
|
|
force_rgl> df(natom) 0.67272 -6.62507 -7.88938
|
|
2255.0000 -167.02414 -157.38724 9.63689 3.17988 -154.92658 1223.46393
|
|
2260.0000 -168.21696 -157.79796 10.41900 2.94807 -158.90134 1054.28871
|
|
2265.0000 -171.30915 -160.88903 10.42012 2.87866 -160.09137 1008.96481
|
|
2270.0000 -168.90373 -158.41266 10.49107 2.94235 -158.99940 1061.11421
|
|
2275.0000 -167.46533 -157.09290 10.37243 3.03812 -157.35730 1127.62856
|
|
2280.0000 -168.68723 -157.85965 10.82758 2.97750 -158.39664 1069.10482
|
|
2285.0000 -168.85533 -158.85760 9.99773 2.94417 -158.96810 1106.93484
|
|
2290.0000 -168.59111 -158.88370 9.70741 2.96089 -158.68145 1096.25473
|
|
2295.0000 -169.06878 -157.46692 11.60186 2.97635 -158.41648 1116.79044
|
|
2300.0000 -169.47927 -157.91691 11.56236 3.08056 -156.62960 1205.00905
|
|
2305.0000 -169.12915 -157.34769 11.78146 3.01305 -157.78716 1135.36490
|
|
2310.0000 -168.02150 -157.78884 10.23266 3.05728 -157.02881 1155.93641
|
|
2315.0000 -168.42296 -157.68022 10.74273 3.03132 -157.47381 1162.49021
|
|
2320.0000 -171.06984 -161.02806 10.04178 2.89063 -159.88611 1088.00180
|
|
2325.0000 -169.13905 -161.15349 7.98556 2.79472 -161.53064 992.42792
|
|
2330.0000 -169.23278 -158.02013 11.21265 2.90131 -159.70303 1067.31015
|
|
2335.0000 -167.74701 -156.73586 11.01115 3.08839 -156.49530 1198.84950
|
|
2340.0000 -166.89850 -156.76942 10.12908 3.04501 -157.23913 1120.54693
|
|
2345.0000 -168.40215 -158.80841 9.59374 2.98870 -158.20467 1096.04928
|
|
2350.0000 -170.07388 -159.58580 10.48808 2.96314 -158.64293 1107.69392
|
|
2355.0000 -166.49007 -155.92309 10.56699 3.02057 -157.65813 1110.23944
|
|
2360.0000 -167.04741 -156.92051 10.12690 3.05024 -157.14937 1110.95097
|
|
2365.0000 -166.68212 -157.06414 9.61798 3.04088 -157.30996 1121.40809
|
|
2370.0000 -165.98759 -153.28590 12.70168 3.06045 -156.97443 1160.76860
|
|
2375.0000 -167.45134 -156.41230 11.03905 3.22008 -154.23737 1279.28089
|
|
2380.0000 -169.13568 -160.05254 9.08314 3.01618 -157.73347 1115.77495
|
|
2385.0000 -167.77562 -157.80668 9.96894 2.97907 -158.36972 1105.81766
|
|
2390.0000 -166.52328 -155.15571 11.36757 3.09914 -156.31091 1163.14891
|
|
2395.0000 -168.22362 -157.17962 11.04400 3.03733 -157.37089 1111.41163
|
|
2400.0000 -169.13125 -157.52722 11.60403 3.01681 -157.72265 1130.80135
|
|
2405.0000 -169.05992 -157.71902 11.34090 3.03523 -157.40684 1139.89921
|
|
2410.0000 -165.07075 -154.74170 10.32905 3.10664 -156.18246 1155.83541
|
|
2415.0000 -163.53641 -152.18255 11.35387 3.28470 -153.12938 1316.46456
|
|
2420.0000 -166.88164 -156.37117 10.51046 3.16664 -155.15368 1195.29564
|
|
2425.0000 -166.59382 -156.38970 10.20412 3.06029 -156.97714 1153.38012
|
|
2430.0000 -166.95934 -157.60322 9.35612 3.06286 -156.93307 1139.18384
|
|
2435.0000 -165.63779 -156.53213 9.10567 3.00705 -157.89008 1138.49110
|
|
2440.0000 -166.17549 -153.45259 12.72290 3.13628 -155.67417 1203.41214
|
|
2445.0000 -165.81811 -155.32282 10.49529 3.22215 -154.20174 1279.31592
|
|
2450.0000 -168.58277 -159.07436 9.50841 3.06788 -156.84702 1096.79513
|
|
2455.0000 -168.90784 -156.35576 12.55209 2.97710 -158.40352 1120.27391
|
|
2460.0000 -169.53796 -157.40648 12.13148 3.07455 -156.73256 1148.29296
|
|
2465.0000 -167.61336 -158.39389 9.21947 3.00734 -157.88509 1130.21901
|
|
2470.0000 -166.38603 -155.24933 11.13670 3.07279 -156.76287 1155.15393
|
|
2475.0000 -170.31330 -160.92504 9.38826 2.98984 -158.18514 1094.58542
|
|
2480.0000 -168.49988 -157.95551 10.54437 2.98188 -158.32162 1107.68739
|
|
2485.0000 -164.91767 -155.55924 9.35843 3.05735 -157.02758 1171.40964
|
|
2490.0000 -167.62050 -156.48280 11.13770 3.10512 -156.20843 1218.09487
|
|
2495.0000 -165.25180 -154.98117 10.27063 3.07556 -156.71538 1142.10767
|
|
2500.0000 -168.68370 -157.28827 11.39543 3.07256 -156.76682 1161.05718
|
|
FREEZING PROCESS: loop number 11 T-loop= 1109.0000000000000
|
|
main_MD> interactions number 11 at Temperature= 1109.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.51762 0.90134 -4.75312
|
|
force_rgl> df(natom) 1.28275 -0.59208 -1.94117
|
|
2505.0000 -167.43551 -158.28903 9.14648 3.01235 -157.79918 1106.77493
|
|
2510.0000 -168.53293 -158.98058 9.55235 2.92099 -159.36558 1071.43854
|
|
2515.0000 -168.61452 -158.67459 9.93993 2.90887 -159.57347 1037.03685
|
|
2520.0000 -168.88519 -158.16123 10.72397 2.96632 -158.58831 1075.59780
|
|
2525.0000 -169.76785 -160.10497 9.66288 2.96373 -158.63276 1093.39481
|
|
2530.0000 -167.63273 -157.45940 10.17333 2.92761 -159.25210 1075.49823
|
|
2535.0000 -168.32592 -157.83415 10.49177 3.01278 -157.79175 1106.91931
|
|
2540.0000 -167.05942 -156.69787 10.36155 3.06169 -156.95308 1147.49969
|
|
2545.0000 -168.21283 -157.70209 10.51075 3.06171 -156.95270 1157.98802
|
|
2550.0000 -167.41040 -157.05373 10.35667 3.01311 -157.78614 1114.40181
|
|
2555.0000 -169.03780 -157.84605 11.19175 3.00115 -157.99116 1120.53280
|
|
2560.0000 -171.07912 -160.95029 10.12883 2.93836 -159.06784 1072.51531
|
|
2565.0000 -171.04908 -161.74094 9.30814 2.81871 -161.11942 989.88873
|
|
2570.0000 -169.61097 -159.04066 10.57030 2.85246 -160.54071 1018.03107
|
|
2575.0000 -167.97267 -157.25241 10.72026 3.01866 -157.69092 1155.95203
|
|
2580.0000 -169.00329 -156.43864 12.56465 3.10661 -156.18289 1163.59224
|
|
2585.0000 -169.42561 -159.30741 10.11819 2.98682 -158.23690 1128.05195
|
|
2590.0000 -167.78902 -159.00283 8.78619 2.91527 -159.46370 1053.32521
|
|
2595.0000 -170.57537 -160.60999 9.96538 2.95296 -158.81739 1080.14339
|
|
2600.0000 -168.56882 -160.02570 8.54312 2.85451 -160.50558 1019.60683
|
|
2605.0000 -167.55289 -155.37976 12.17313 2.95661 -158.75491 1083.47490
|
|
2610.0000 -166.90971 -157.00145 9.90826 3.09357 -156.40651 1177.69640
|
|
2615.0000 -168.17426 -157.59251 10.58175 3.02822 -157.52703 1115.00382
|
|
2620.0000 -169.51358 -158.80663 10.70695 2.99766 -158.05104 1119.12578
|
|
2625.0000 -167.70283 -156.93260 10.77023 3.00790 -157.87540 1096.70593
|
|
2630.0000 -169.76810 -160.01747 9.75063 2.94884 -158.88810 1062.79667
|
|
2635.0000 -169.60501 -159.99476 9.61025 2.84395 -160.68650 994.29926
|
|
2640.0000 -169.31005 -159.13975 10.17030 2.89879 -159.74631 1051.85712
|
|
2645.0000 -167.13439 -157.56967 9.56472 2.91075 -159.54114 1052.86512
|
|
2650.0000 -170.15966 -161.41720 8.74246 2.85936 -160.42238 1009.29173
|
|
2655.0000 -168.02706 -157.99204 10.03503 2.90263 -159.68043 1058.35039
|
|
2660.0000 -168.29343 -158.99321 9.30021 3.04378 -157.26013 1156.56473
|
|
2665.0000 -167.36202 -157.58218 9.77984 3.03695 -157.37737 1146.61312
|
|
2670.0000 -167.68380 -154.78324 12.90057 3.08404 -156.56984 1178.53348
|
|
2675.0000 -166.35904 -155.59973 10.75931 3.18636 -154.81557 1223.22708
|
|
2680.0000 -170.42837 -159.74892 10.67945 3.04538 -157.23281 1152.47773
|
|
2685.0000 -169.29477 -159.68286 9.61191 2.95127 -158.84638 1100.70495
|
|
2690.0000 -167.37229 -155.52591 11.84637 3.01211 -157.80328 1140.25343
|
|
2695.0000 -168.71247 -159.07983 9.63264 2.99274 -158.13532 1106.16864
|
|
2700.0000 -167.77467 -157.24662 10.52805 3.00445 -157.93451 1087.67017
|
|
2705.0000 -167.50025 -156.74550 10.75476 3.01115 -157.81977 1108.43154
|
|
2710.0000 -168.33005 -157.69606 10.63399 3.06302 -156.93026 1163.40839
|
|
2715.0000 -167.55631 -156.08326 11.47305 3.10068 -156.28456 1192.73708
|
|
2720.0000 -166.57616 -156.86130 9.71486 3.12758 -155.82334 1172.12385
|
|
2725.0000 -167.33871 -155.61462 11.72409 3.14352 -155.54997 1206.29418
|
|
2730.0000 -168.07208 -157.00634 11.06574 3.09741 -156.34061 1190.01479
|
|
2735.0000 -166.73924 -155.63085 11.10839 3.09655 -156.35543 1157.44639
|
|
2740.0000 -166.55794 -154.90159 11.65636 3.14044 -155.60278 1183.66966
|
|
2745.0000 -169.19195 -160.00670 9.18525 2.99624 -158.07536 1103.21335
|
|
2750.0000 -169.04855 -159.66802 9.38053 2.92648 -159.27157 1082.32900
|
|
FREEZING PROCESS: loop number 12 T-loop= 1084.0000000000000
|
|
main_MD> interactions number 12 at Temperature= 1084.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.32873 -0.12506 -1.26134
|
|
force_rgl> df(natom) 2.58305 -0.75720 1.08317
|
|
2755.0000 -167.58008 -157.58247 9.99761 2.97899 -158.37112 1109.58643
|
|
2760.0000 -168.51720 -158.19071 10.32649 3.01072 -157.82712 1135.23431
|
|
2765.0000 -170.02266 -159.09849 10.92417 2.94712 -158.91756 1075.32179
|
|
2770.0000 -168.61667 -158.43310 10.18357 2.97812 -158.38599 1097.57429
|
|
2775.0000 -168.36189 -156.86346 11.49843 2.97569 -158.42768 1107.02757
|
|
2780.0000 -166.00415 -157.26426 8.73990 3.04106 -157.30692 1142.42166
|
|
2785.0000 -167.33771 -157.52531 9.81240 3.01149 -157.81390 1130.52083
|
|
2790.0000 -169.01672 -160.46856 8.54815 2.99867 -158.03362 1115.25233
|
|
2795.0000 -170.31187 -159.81173 10.50014 2.82935 -160.93691 998.31716
|
|
2800.0000 -167.96915 -158.52749 9.44166 2.91260 -159.50951 1070.13392
|
|
2805.0000 -168.45413 -158.82716 9.62697 2.92595 -159.28064 1078.15274
|
|
2810.0000 -169.18495 -158.31875 10.86620 2.94098 -159.02288 1094.51627
|
|
2815.0000 -169.75052 -161.17832 8.57220 2.87640 -160.13011 1026.59084
|
|
2820.0000 -168.29301 -158.42152 9.87149 2.88621 -159.96198 1043.71335
|
|
2825.0000 -167.34510 -157.93838 9.40672 2.98892 -158.20085 1114.37638
|
|
2830.0000 -169.63788 -161.87451 7.76337 2.92776 -159.24960 1053.03230
|
|
2835.0000 -168.86175 -159.87635 8.98541 2.88523 -159.97877 1066.01717
|
|
2840.0000 -168.96679 -159.45175 9.51504 2.88982 -159.90004 1056.80923
|
|
2845.0000 -169.74063 -160.07719 9.66344 2.91999 -159.38284 1067.74122
|
|
2850.0000 -168.79852 -159.48048 9.31804 2.91334 -159.49686 1065.10607
|
|
2855.0000 -168.33375 -158.89519 9.43856 2.89782 -159.76298 1077.33980
|
|
2860.0000 -169.84762 -161.30920 8.53842 2.87065 -160.22885 1030.12298
|
|
2865.0000 -171.63311 -161.55554 10.07756 2.82436 -161.02240 989.80891
|
|
2870.0000 -171.48992 -162.49135 8.99857 2.71961 -162.81864 917.61862
|
|
2875.0000 -170.18202 -161.73152 8.45050 2.73925 -162.48188 928.13612
|
|
2880.0000 -168.04162 -157.35334 10.68828 2.87914 -160.08316 1014.88308
|
|
2885.0000 -169.88141 -159.91624 9.96517 2.96931 -158.53710 1088.95530
|
|
2890.0000 -169.81052 -158.09520 11.71532 2.97492 -158.44084 1103.54641
|
|
2895.0000 -166.56166 -156.68163 9.88003 3.03340 -157.43817 1137.07857
|
|
2900.0000 -168.29174 -157.08221 11.20953 3.04550 -157.23081 1163.43986
|
|
2905.0000 -167.34769 -158.29310 9.05459 3.02230 -157.62848 1135.80926
|
|
2910.0000 -166.99755 -157.38684 9.61070 2.96810 -158.55779 1069.66457
|
|
2915.0000 -169.00576 -159.48949 9.51627 2.96808 -158.55814 1073.66887
|
|
2920.0000 -167.15844 -157.41409 9.74435 2.97440 -158.44990 1110.81238
|
|
2925.0000 -167.71784 -157.24980 10.46804 3.07471 -156.72988 1173.77740
|
|
2930.0000 -167.61104 -157.82107 9.78997 3.04626 -157.21763 1148.98800
|
|
2935.0000 -169.22226 -156.79222 12.43005 3.05529 -157.06288 1142.83091
|
|
2940.0000 -168.55824 -159.20847 9.34977 2.98751 -158.22496 1110.27288
|
|
2945.0000 -168.65129 -159.29957 9.35172 2.90924 -159.56709 1049.72945
|
|
2950.0000 -166.90364 -156.66455 10.23908 2.97758 -158.39527 1119.45013
|
|
2955.0000 -167.41417 -157.84116 9.57301 3.04612 -157.22015 1140.96390
|
|
2960.0000 -169.81324 -157.69777 12.11548 3.05822 -157.01263 1141.07952
|
|
2965.0000 -168.48095 -159.64628 8.83467 2.95230 -158.82876 1036.60539
|
|
2970.0000 -169.34147 -161.09189 8.24958 2.83214 -160.88900 1007.95825
|
|
2975.0000 -168.41015 -160.50121 7.90894 2.86203 -160.37661 1019.65823
|
|
2980.0000 -170.84702 -160.86343 9.98360 2.84014 -160.75188 994.86474
|
|
2985.0000 -168.24458 -159.85083 8.39376 2.90180 -159.69472 1050.55917
|
|
2990.0000 -165.87696 -156.66613 9.21083 2.98992 -158.18374 1083.23822
|
|
2995.0000 -168.44203 -159.66232 8.77971 3.04130 -157.30272 1134.79620
|
|
3000.0000 -169.51832 -157.29453 12.22380 2.98006 -158.35281 1093.73807
|
|
FREEZING PROCESS: loop number 13 T-loop= 1059.0000000000000
|
|
main_MD> interactions number 13 at Temperature= 1059.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.32472 -2.12739 -0.76319
|
|
force_rgl> df(natom) 4.39301 1.92523 3.06551
|
|
3005.0000 -167.63063 -158.77769 8.85295 2.97986 -158.35620 1102.46586
|
|
3010.0000 -170.90826 -161.77556 9.13270 2.82213 -161.06079 966.86810
|
|
3015.0000 -170.13744 -159.09605 11.04139 2.90643 -159.61523 1057.40362
|
|
3020.0000 -168.33166 -158.12202 10.20964 2.91237 -159.51347 1053.12801
|
|
3025.0000 -168.17883 -158.36692 9.81191 2.94600 -158.93683 1056.21662
|
|
3030.0000 -169.08203 -159.34637 9.73567 2.95923 -158.70999 1087.04591
|
|
3035.0000 -168.00496 -157.73159 10.27337 2.92236 -159.34205 1051.56546
|
|
3040.0000 -169.18905 -159.50188 9.68717 2.98769 -158.22191 1102.72100
|
|
3045.0000 -169.18264 -159.17445 10.00819 2.90964 -159.56016 1078.46239
|
|
3050.0000 -170.00479 -160.31621 9.68858 2.89167 -159.86829 1055.85389
|
|
3055.0000 -169.75258 -159.90096 9.85161 2.91523 -159.46439 1049.58531
|
|
3060.0000 -169.29239 -161.39744 7.89495 2.85579 -160.48362 1034.91787
|
|
3065.0000 -171.09097 -160.11704 10.97392 2.79775 -161.47868 952.97458
|
|
3070.0000 -170.77498 -162.48104 8.29394 2.76107 -162.10769 975.68906
|
|
3075.0000 -171.54227 -163.17478 8.36749 2.74075 -162.45608 959.77316
|
|
3080.0000 -171.65574 -161.57111 10.08463 2.75016 -162.29479 977.97003
|
|
3085.0000 -169.73100 -159.02784 10.70315 2.84179 -160.72368 986.32583
|
|
3090.0000 -169.93650 -160.61947 9.31703 2.91323 -159.49863 1059.22654
|
|
3095.0000 -169.79423 -160.45074 9.34349 2.85208 -160.54722 997.93976
|
|
3100.0000 -168.85323 -158.50791 10.34531 2.90065 -159.71444 1070.66470
|
|
3105.0000 -167.59385 -157.34765 10.24620 3.03817 -157.35648 1141.19536
|
|
3110.0000 -169.76309 -159.65719 10.10589 2.96891 -158.54394 1073.43366
|
|
3115.0000 -170.30629 -160.12862 10.17767 2.95297 -158.81727 1101.77758
|
|
3120.0000 -169.62139 -159.49311 10.12828 2.88858 -159.92132 1047.24662
|
|
3125.0000 -167.08552 -157.70910 9.37642 2.90671 -159.61043 1014.05280
|
|
3130.0000 -166.82536 -155.07366 11.75170 3.13191 -155.74905 1200.80622
|
|
3135.0000 -166.50476 -156.29799 10.20677 3.20337 -154.52379 1224.52247
|
|
3140.0000 -167.59751 -158.35491 9.24261 3.03081 -157.48264 1164.68329
|
|
3145.0000 -168.98215 -160.82103 8.16111 2.88115 -160.04869 1012.77898
|
|
3150.0000 -168.86141 -159.27384 9.58757 2.88566 -159.97135 1037.43915
|
|
3155.0000 -168.81699 -159.16762 9.64937 2.97751 -158.39649 1083.59780
|
|
3160.0000 -168.98213 -159.12116 9.86097 2.91560 -159.45811 1074.19607
|
|
3165.0000 -168.84156 -160.28309 8.55847 2.85803 -160.44510 1020.92438
|
|
3170.0000 -168.20711 -158.20286 10.00425 2.92714 -159.26015 1099.78613
|
|
3175.0000 -168.98768 -158.90366 10.08402 2.92185 -159.35083 1035.51651
|
|
3180.0000 -169.64159 -160.48427 9.15732 2.92438 -159.30749 1047.42553
|
|
3185.0000 -169.05125 -159.41911 9.63214 2.80359 -161.37863 1005.27978
|
|
3190.0000 -166.35951 -157.14090 9.21861 2.99145 -158.15757 1137.47811
|
|
3195.0000 -169.54006 -160.79458 8.74548 2.89397 -159.82894 1024.57022
|
|
3200.0000 -169.80324 -160.62723 9.17601 2.94367 -158.97673 1055.51537
|
|
3205.0000 -170.33722 -159.52073 10.81649 2.88446 -159.99206 1004.24276
|
|
3210.0000 -169.06226 -158.85156 10.21070 2.94354 -158.97891 1073.21285
|
|
3215.0000 -168.18893 -158.73167 9.45725 2.95706 -158.74707 1084.60618
|
|
3220.0000 -167.21636 -158.00452 9.21184 2.97243 -158.48358 1090.67195
|
|
3225.0000 -170.43737 -161.99079 8.44658 2.92822 -159.24172 1043.06236
|
|
3230.0000 -171.16064 -161.48076 9.67988 2.80434 -161.36569 957.61858
|
|
3235.0000 -169.72599 -160.68708 9.03892 2.78603 -161.67977 985.85598
|
|
3240.0000 -170.78701 -160.31949 10.46752 2.93358 -159.14978 1108.88978
|
|
3245.0000 -169.29962 -160.32002 8.97960 2.89743 -159.76963 1042.55328
|
|
3250.0000 -171.16421 -162.85530 8.30891 2.90484 -159.64246 1048.01889
|
|
FREEZING PROCESS: loop number 14 T-loop= 1034.0000000000000
|
|
main_MD> interactions number 14 at Temperature= 1034.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.02437 0.14011 0.89245
|
|
force_rgl> df(natom) 1.28609 0.82611 1.49593
|
|
3255.0000 -170.55840 -162.97031 7.58808 2.73426 -162.56741 915.84986
|
|
3260.0000 -170.68985 -161.19476 9.49509 2.75276 -162.25010 953.56687
|
|
3265.0000 -169.03151 -157.89521 11.13631 2.91104 -159.53614 1048.24243
|
|
3270.0000 -168.44066 -157.66234 10.77832 2.96719 -158.57345 1096.19041
|
|
3275.0000 -169.69550 -158.65616 11.03934 3.05179 -157.12283 1179.90608
|
|
3280.0000 -169.24740 -158.87541 10.37200 2.96176 -158.66653 1092.96147
|
|
3285.0000 -168.21182 -160.18327 8.02856 2.86906 -160.25601 1007.24456
|
|
3290.0000 -168.34084 -160.68502 7.65582 2.84199 -160.72021 993.08737
|
|
3295.0000 -168.26158 -159.56019 8.70139 2.90178 -159.69502 1032.15669
|
|
3300.0000 -169.32018 -161.06658 8.25360 2.87060 -160.22961 987.25902
|
|
3305.0000 -170.14135 -159.58637 10.55498 2.87744 -160.11242 1026.71120
|
|
3310.0000 -168.65772 -159.33110 9.32661 2.94329 -158.98332 1038.28533
|
|
3315.0000 -169.08894 -160.11127 8.97767 2.91379 -159.48914 1067.30799
|
|
3320.0000 -169.36117 -159.32157 10.03960 2.86175 -160.38140 1015.26382
|
|
3325.0000 -167.07115 -156.51019 10.56096 2.95216 -158.83114 1083.01682
|
|
3330.0000 -169.44681 -157.57469 11.87213 3.01325 -157.78370 1121.95242
|
|
3335.0000 -169.90333 -158.62860 11.27473 2.94637 -158.93043 1111.80326
|
|
3340.0000 -169.58327 -159.45934 10.12394 2.92803 -159.24486 1060.03965
|
|
3345.0000 -169.44007 -160.35529 9.08479 2.88221 -160.03063 1036.94527
|
|
3350.0000 -169.13648 -159.36198 9.77450 2.85565 -160.48590 1034.03005
|
|
3355.0000 -167.28543 -159.02076 8.26467 2.96940 -158.53554 1070.14277
|
|
3360.0000 -170.19825 -160.77607 9.42218 2.94256 -158.99574 1075.32315
|
|
3365.0000 -166.73309 -155.20221 11.53088 2.94989 -158.87005 1082.43395
|
|
3370.0000 -169.47664 -158.01595 11.46069 3.05019 -157.15028 1122.75761
|
|
3375.0000 -169.25173 -157.18069 12.07104 3.05969 -156.98741 1141.35190
|
|
3380.0000 -170.90455 -162.19762 8.70693 2.81382 -161.20324 983.68224
|
|
3385.0000 -169.32733 -159.75758 9.56975 2.82024 -161.09306 982.78145
|
|
3390.0000 -169.87087 -161.39419 8.47668 2.81485 -161.18554 953.02104
|
|
3395.0000 -168.50083 -159.98434 8.51649 2.83246 -160.88357 957.84302
|
|
3400.0000 -170.59307 -160.87413 9.71894 2.87381 -160.17462 1034.08922
|
|
3405.0000 -170.26999 -161.91657 8.35343 2.80671 -161.32503 954.14575
|
|
3410.0000 -171.90278 -162.98159 8.92119 2.71677 -162.86721 911.43355
|
|
3415.0000 -172.77225 -163.62755 9.14470 2.75662 -162.18394 960.13912
|
|
3420.0000 -169.41652 -161.78562 7.63090 2.79627 -161.50410 979.56628
|
|
3425.0000 -169.79912 -161.10934 8.68977 2.85515 -160.49457 997.54520
|
|
3430.0000 -170.42083 -160.85432 9.56651 2.85763 -160.45204 1007.58953
|
|
3435.0000 -170.99337 -162.02877 8.96460 2.82796 -160.96080 1000.58511
|
|
3440.0000 -170.02176 -160.57271 9.44905 2.77237 -161.91389 917.42545
|
|
3445.0000 -168.06963 -158.50680 9.56284 2.87783 -160.10559 1039.39182
|
|
3450.0000 -168.58700 -158.35493 10.23207 2.98858 -158.20677 1068.44928
|
|
3455.0000 -168.24041 -160.30673 7.93368 2.98479 -158.27169 1093.82671
|
|
3460.0000 -166.39860 -157.46488 8.93373 2.91488 -159.47045 1048.45733
|
|
3465.0000 -168.92518 -158.52043 10.40475 2.97067 -158.51381 1063.60172
|
|
3470.0000 -169.68735 -160.34443 9.34293 2.87571 -160.14194 1038.73994
|
|
3475.0000 -169.63928 -160.80270 8.83659 2.80144 -161.41551 954.79446
|
|
3480.0000 -170.10990 -158.91722 11.19268 2.85863 -160.43485 979.73553
|
|
3485.0000 -168.93798 -159.35294 9.58504 2.95011 -158.86632 1101.35567
|
|
3490.0000 -168.70082 -159.31583 9.38499 2.86512 -160.32361 1044.22717
|
|
3495.0000 -168.70263 -160.25628 8.44635 2.93052 -159.20226 1070.78073
|
|
3500.0000 -172.04547 -163.31251 8.73296 2.76443 -162.04999 976.57855
|
|
FREEZING PROCESS: loop number 15 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 15 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.11344 7.36619 -6.07453
|
|
force_rgl> df(natom) -1.03271 -1.30411 -0.39920
|
|
3505.0000 -171.70222 -163.81403 7.88818 2.69233 -163.28638 912.43033
|
|
3510.0000 -169.79576 -159.93428 9.86148 2.77258 -161.91035 930.99015
|
|
3515.0000 -169.88654 -160.82543 9.06111 2.86651 -160.29971 1030.96055
|
|
3520.0000 -169.14289 -159.54158 9.60131 2.82990 -160.92744 1007.08438
|
|
3525.0000 -170.92771 -159.44670 11.48101 2.93276 -159.16387 1046.03544
|
|
3530.0000 -170.70662 -162.18085 8.52577 2.80580 -161.34079 960.43284
|
|
3535.0000 -169.89623 -161.24710 8.64913 2.76880 -161.97510 956.82593
|
|
3540.0000 -169.07269 -158.69041 10.38228 2.88854 -159.92199 1010.95589
|
|
3545.0000 -168.89044 -160.31343 8.57700 2.94455 -158.96165 1074.49529
|
|
3550.0000 -170.87138 -161.94091 8.93047 2.85341 -160.52436 1006.16077
|
|
3555.0000 -169.66965 -160.80632 8.86333 2.78237 -161.74251 959.86149
|
|
3560.0000 -170.93975 -162.20218 8.73757 2.77900 -161.80030 943.87204
|
|
3565.0000 -171.30483 -161.94076 9.36407 2.76466 -162.04605 962.72335
|
|
3570.0000 -171.37547 -162.80362 8.57186 2.73918 -162.48293 939.32374
|
|
3575.0000 -172.13027 -160.75649 11.37378 2.75073 -162.28501 956.32072
|
|
3580.0000 -170.49307 -160.04987 10.44320 2.91273 -159.50725 1060.93335
|
|
3585.0000 -170.99483 -162.72082 8.27401 2.82342 -161.03864 1013.71445
|
|
3590.0000 -168.87202 -160.72642 8.14560 2.78134 -161.76015 952.58697
|
|
3595.0000 -171.02712 -161.42057 9.60655 2.86202 -160.37674 1018.86431
|
|
3600.0000 -170.44520 -160.65017 9.79503 2.82677 -160.98109 1002.53329
|
|
3605.0000 -167.32159 -158.90880 8.41279 2.90480 -159.64330 1054.88696
|
|
3610.0000 -168.81211 -158.58211 10.23000 3.02926 -157.50922 1127.61988
|
|
3615.0000 -169.92366 -159.30108 10.62258 2.89415 -159.82589 1011.53126
|
|
3620.0000 -169.93991 -161.39832 8.54159 2.84445 -160.67806 1016.76741
|
|
3625.0000 -169.52832 -160.53887 8.98945 2.81826 -161.12699 1006.66514
|
|
3630.0000 -170.02783 -160.52230 9.50554 2.83609 -160.82137 1022.51535
|
|
3635.0000 -168.98179 -160.76526 8.21653 2.81235 -161.22836 1003.95092
|
|
3640.0000 -171.13802 -161.26639 9.87162 2.78803 -161.64546 960.25268
|
|
3645.0000 -169.72948 -160.40268 9.32680 2.86600 -160.30855 1027.80719
|
|
3650.0000 -169.46995 -160.65364 8.81631 2.88828 -159.92649 1038.62473
|
|
3655.0000 -168.30934 -159.25102 9.05832 2.91384 -159.48815 1015.15543
|
|
3660.0000 -169.88522 -161.38994 8.49527 2.82795 -160.96089 996.93249
|
|
3665.0000 -170.11438 -159.89892 10.21545 2.81441 -161.19302 957.71856
|
|
3670.0000 -173.15313 -164.09152 9.06162 2.74554 -162.37388 969.65265
|
|
3675.0000 -171.53449 -162.15419 9.38030 2.74537 -162.37679 970.84660
|
|
3680.0000 -170.30313 -161.13105 9.17208 2.83231 -160.88610 989.22519
|
|
3685.0000 -169.14843 -159.72338 9.42505 2.79701 -161.49141 958.45005
|
|
3690.0000 -169.11312 -158.94732 10.16580 2.89767 -159.76549 1042.08131
|
|
3695.0000 -169.29749 -160.02870 9.26879 2.92357 -159.32136 1060.66302
|
|
3700.0000 -170.89979 -160.97881 9.92098 2.84518 -160.66552 1024.02391
|
|
3705.0000 -169.57176 -161.18735 8.38442 2.79890 -161.45906 967.81952
|
|
3710.0000 -169.41077 -160.86991 8.54085 2.81428 -161.19539 993.66022
|
|
3715.0000 -168.91108 -159.92629 8.98479 2.86131 -160.38899 1032.01312
|
|
3720.0000 -167.75404 -157.84984 9.90420 2.94724 -158.91555 1100.72266
|
|
3725.0000 -166.95842 -156.20871 10.74971 3.00354 -157.95018 1108.46562
|
|
3730.0000 -168.98834 -159.85915 9.12919 2.98001 -158.35356 1076.11521
|
|
3735.0000 -169.58740 -159.84462 9.74278 2.83607 -160.82175 987.12192
|
|
3740.0000 -168.74179 -161.37019 7.37160 2.85873 -160.43312 1010.53748
|
|
3745.0000 -167.56433 -158.83238 8.73195 2.93978 -159.04338 1074.24042
|
|
3750.0000 -169.27862 -160.33313 8.94549 2.91225 -159.51553 1078.48263
|
|
FREEZING PROCESS: loop number 16 T-loop= 984.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 984.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81528 -0.24873 0.22278
|
|
force_rgl> df(natom) 3.35695 1.61447 1.07405
|
|
3755.0000 -169.11821 -161.89534 7.22287 2.79786 -161.47686 977.39349
|
|
3760.0000 -169.65029 -160.22688 9.42341 2.80099 -161.42311 984.17388
|
|
3765.0000 -171.50969 -162.90599 8.60370 2.79261 -161.56684 968.37100
|
|
3770.0000 -168.83229 -161.31262 7.51968 2.77648 -161.84351 941.34852
|
|
3775.0000 -171.63102 -160.66451 10.96651 2.85615 -160.47741 998.95110
|
|
3780.0000 -168.73999 -160.08752 8.65246 2.80760 -161.30988 981.18408
|
|
3785.0000 -171.35259 -163.24326 8.10933 2.78183 -161.75163 1004.26324
|
|
3790.0000 -171.33181 -163.74614 7.58567 2.65176 -163.98197 873.96065
|
|
3795.0000 -171.47224 -163.05188 8.42035 2.67911 -163.51296 893.86876
|
|
3800.0000 -172.75961 -165.22466 7.53495 2.69238 -163.28550 924.24968
|
|
3805.0000 -172.16259 -163.94594 8.21664 2.69393 -163.25889 926.64665
|
|
3810.0000 -169.74564 -160.60512 9.14053 2.77622 -161.84788 935.00720
|
|
3815.0000 -170.28640 -161.81279 8.47362 2.82543 -161.00408 988.73514
|
|
3820.0000 -171.29524 -161.83070 9.46453 2.74370 -162.40548 959.84970
|
|
3825.0000 -168.50052 -160.61347 7.88705 2.80124 -161.41883 974.52236
|
|
3830.0000 -170.03776 -160.15417 9.88360 2.85616 -160.47714 1019.25168
|
|
3835.0000 -169.72489 -161.01163 8.71326 2.84281 -160.70618 1009.37230
|
|
3840.0000 -171.86625 -163.64041 8.22584 2.72353 -162.75133 921.41603
|
|
3845.0000 -169.37837 -159.54785 9.83052 2.85977 -160.41525 1013.17240
|
|
3850.0000 -169.04535 -159.91362 9.13173 2.92387 -159.31623 1038.30111
|
|
3855.0000 -171.45987 -162.81044 8.64943 2.81971 -161.10217 998.19166
|
|
3860.0000 -170.05748 -161.45153 8.60594 2.76446 -162.04955 948.33374
|
|
3865.0000 -172.04447 -163.37043 8.67404 2.72018 -162.80873 925.05266
|
|
3870.0000 -171.98256 -162.77519 9.20738 2.69256 -163.28240 918.19139
|
|
3875.0000 -169.14856 -160.48543 8.66313 2.80145 -161.41535 954.24269
|
|
3880.0000 -169.25916 -159.12102 10.13813 2.84032 -160.74883 991.03636
|
|
3885.0000 -168.28076 -159.43745 8.84331 2.89626 -159.78972 1033.05608
|
|
3890.0000 -171.06688 -161.87882 9.18806 2.88206 -160.03310 1025.17313
|
|
3895.0000 -171.18131 -161.62055 9.56076 2.76878 -161.97544 963.12503
|
|
3900.0000 -170.61664 -162.54659 8.07005 2.74020 -162.46554 941.31099
|
|
3905.0000 -169.65148 -160.56851 9.08297 2.84593 -160.65271 1010.24944
|
|
3910.0000 -170.56449 -159.69258 10.87191 2.87621 -160.13342 1015.45878
|
|
3915.0000 -168.95063 -159.88756 9.06307 2.90036 -159.71934 1041.69245
|
|
3920.0000 -170.84582 -162.95207 7.89376 2.76677 -162.00994 982.75880
|
|
3925.0000 -171.21458 -162.85155 8.36302 2.74208 -162.43322 935.87922
|
|
3930.0000 -171.55616 -163.23033 8.32583 2.76047 -162.11798 959.63600
|
|
3935.0000 -171.56460 -162.19764 9.36696 2.71586 -162.88282 949.40315
|
|
3940.0000 -168.75364 -159.19711 9.55653 2.82768 -160.96558 967.47856
|
|
3945.0000 -169.29974 -159.75935 9.54039 2.89391 -159.83001 1017.43198
|
|
3950.0000 -171.06176 -163.37228 7.68948 2.74370 -162.40542 959.09794
|
|
3955.0000 -169.94122 -162.02603 7.91519 2.72384 -162.74601 928.70925
|
|
3960.0000 -169.52057 -160.54796 8.97261 2.81494 -161.18404 992.41640
|
|
3965.0000 -170.20293 -161.60469 8.59824 2.82776 -160.96413 1006.16682
|
|
3970.0000 -171.10775 -162.10113 9.00663 2.79689 -161.49342 974.09651
|
|
3975.0000 -170.54721 -161.37739 9.16982 2.76689 -162.00783 962.14652
|
|
3980.0000 -170.36102 -162.94744 7.41358 2.75455 -162.21948 951.43412
|
|
3985.0000 -171.85521 -164.26298 7.59224 2.64995 -164.01302 877.74473
|
|
3990.0000 -171.73152 -163.97161 7.75991 2.61458 -164.61942 854.92209
|
|
3995.0000 -170.37194 -162.10687 8.26507 2.70433 -163.08048 917.76719
|
|
4000.0000 -171.03534 -161.19353 9.84181 2.79473 -161.53047 996.06078
|
|
FREEZING PROCESS: loop number 17 T-loop= 959.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 959.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.82769 -1.67762 3.14141
|
|
force_rgl> df(natom) -5.12244 -1.82593 -1.96852
|
|
4005.0000 -171.09899 -161.36091 9.73808 2.81782 -161.13457 1013.10586
|
|
4010.0000 -171.78965 -161.81678 9.97287 2.77461 -161.87558 956.83561
|
|
4015.0000 -172.27421 -163.21138 9.06284 2.77489 -161.87073 965.80644
|
|
4020.0000 -168.21623 -159.13229 9.08394 2.76227 -162.08713 968.44270
|
|
4025.0000 -170.78503 -162.80193 7.98310 2.82111 -161.07818 992.42616
|
|
4030.0000 -171.93367 -163.53514 8.39853 2.67583 -163.56915 887.78086
|
|
4035.0000 -170.78879 -162.26311 8.52568 2.67123 -163.64805 912.04203
|
|
4040.0000 -170.55178 -162.89415 7.65763 2.75554 -162.20249 956.32813
|
|
4045.0000 -171.34594 -162.85958 8.48635 2.73733 -162.51479 925.71849
|
|
4050.0000 -169.69810 -160.68013 9.01797 2.73530 -162.54952 976.28119
|
|
4055.0000 -170.81399 -162.99697 7.81702 2.83985 -160.75692 1015.20997
|
|
4060.0000 -171.08926 -163.08256 8.00671 2.74198 -162.43501 943.80019
|
|
4065.0000 -169.26336 -160.42215 8.84121 2.77341 -161.89604 935.18781
|
|
4070.0000 -170.06694 -160.55022 9.51672 2.85716 -160.46015 1020.50521
|
|
4075.0000 -170.76610 -162.24755 8.51856 2.75801 -162.16011 975.28471
|
|
4080.0000 -170.66055 -161.17022 9.49033 2.76532 -162.03472 953.92155
|
|
4085.0000 -168.60488 -160.88768 7.71720 2.77688 -161.83655 973.79286
|
|
4090.0000 -168.84689 -160.90042 7.94647 2.81695 -161.14952 977.72548
|
|
4095.0000 -170.70026 -161.59301 9.10725 2.82864 -160.94916 996.75720
|
|
4100.0000 -170.78217 -162.29886 8.48331 2.75442 -162.22176 946.30717
|
|
4105.0000 -169.41731 -159.95883 9.45848 2.86710 -160.28959 1004.78358
|
|
4110.0000 -169.84068 -162.15120 7.68948 2.85224 -160.54449 1039.96685
|
|
4115.0000 -170.37467 -163.00250 7.37217 2.70002 -163.15451 909.22437
|
|
4120.0000 -170.08127 -160.69726 9.38402 2.76026 -162.12158 957.72641
|
|
4125.0000 -171.31460 -162.03280 9.28179 2.79627 -161.50406 970.58782
|
|
4130.0000 -171.61048 -163.03819 8.57230 2.76427 -162.05276 956.64568
|
|
4135.0000 -171.42018 -162.88165 8.53853 2.68122 -163.47676 885.81516
|
|
4140.0000 -169.64762 -159.67448 9.97314 2.81129 -161.24659 980.80906
|
|
4145.0000 -169.51942 -161.39196 8.12747 2.86614 -160.30608 1023.10851
|
|
4150.0000 -170.27632 -161.29073 8.98559 2.78395 -161.71533 990.91893
|
|
4155.0000 -170.75439 -161.39751 9.35688 2.79295 -161.56100 971.64071
|
|
4160.0000 -170.07757 -161.57030 8.50727 2.80464 -161.36067 999.85877
|
|
4165.0000 -170.19432 -161.28344 8.91088 2.75831 -162.15492 969.40903
|
|
4170.0000 -171.82191 -162.88268 8.93923 2.79740 -161.48476 988.58585
|
|
4175.0000 -172.24960 -163.57887 8.67073 2.71171 -162.95393 917.77177
|
|
4180.0000 -171.51418 -161.56259 9.95159 2.72130 -162.78956 945.69340
|
|
4185.0000 -169.68617 -160.76074 8.92543 2.77614 -161.84933 971.55429
|
|
4190.0000 -171.30825 -162.35736 8.95089 2.77838 -161.81081 950.56660
|
|
4195.0000 -170.40634 -161.58940 8.81695 2.85101 -160.56546 1014.86385
|
|
4200.0000 -170.90511 -161.56293 9.34218 2.73442 -162.56455 934.37134
|
|
4205.0000 -170.28692 -162.59199 7.69493 2.76646 -162.01520 939.51741
|
|
4210.0000 -171.94375 -161.44745 10.49630 2.75002 -162.29717 980.14027
|
|
4215.0000 -170.06069 -161.57031 8.49038 2.77769 -161.82262 1009.89264
|
|
4220.0000 -169.83898 -161.80979 8.02919 2.74409 -162.39887 951.86312
|
|
4225.0000 -170.76783 -161.08969 9.67815 2.75221 -162.25959 950.00439
|
|
4230.0000 -170.43866 -160.98731 9.45135 2.81952 -161.10540 964.10057
|
|
4235.0000 -171.63074 -162.97243 8.65831 2.76773 -161.99356 970.61850
|
|
4240.0000 -169.13742 -160.83118 8.30623 2.76583 -162.02606 955.74057
|
|
4245.0000 -170.70404 -162.48976 8.21428 2.77049 -161.94618 973.85835
|
|
4250.0000 -170.69008 -160.73332 9.95676 2.80299 -161.38892 967.46475
|
|
FREEZING PROCESS: loop number 18 T-loop= 934.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 934.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.21287 -0.67532 0.75371
|
|
force_rgl> df(natom) 0.21776 0.17349 -1.26798
|
|
4255.0000 -172.71356 -163.28611 9.42746 2.73800 -162.50317 967.92465
|
|
4260.0000 -172.61203 -165.27944 7.33259 2.62792 -164.39068 875.60611
|
|
4265.0000 -172.93784 -164.77918 8.15867 2.62037 -164.52025 875.55645
|
|
4270.0000 -172.15733 -165.01344 7.14389 2.60266 -164.82390 872.39054
|
|
4275.0000 -171.07049 -163.68923 7.38127 2.66681 -163.72380 910.18089
|
|
4280.0000 -171.81468 -163.00117 8.81350 2.67381 -163.60388 898.35753
|
|
4285.0000 -171.96616 -163.95414 8.01202 2.68139 -163.47392 891.67105
|
|
4290.0000 -170.34112 -162.35285 7.98827 2.70471 -163.07411 916.92836
|
|
4295.0000 -171.25088 -162.68756 8.56331 2.76981 -161.95784 950.05568
|
|
4300.0000 -172.80246 -163.57235 9.23011 2.64818 -164.04332 886.17328
|
|
4305.0000 -172.70066 -165.18996 7.51071 2.61485 -164.61489 824.83111
|
|
4310.0000 -172.33746 -162.33460 10.00286 2.64934 -164.02338 883.71088
|
|
4315.0000 -170.64958 -162.45753 8.19204 2.74261 -162.42427 927.17898
|
|
4320.0000 -171.21916 -162.90605 8.31311 2.71817 -162.84325 916.92899
|
|
4325.0000 -171.40247 -163.91148 7.49099 2.71143 -162.95887 891.77612
|
|
4330.0000 -169.95301 -162.50413 7.44888 2.67745 -163.54144 886.01128
|
|
4335.0000 -172.78008 -164.46299 8.31710 2.68053 -163.48863 900.40169
|
|
4340.0000 -171.22108 -164.56753 6.65356 2.62055 -164.51704 866.53055
|
|
4345.0000 -171.54476 -163.41940 8.12536 2.65847 -163.86686 880.56539
|
|
4350.0000 -171.04896 -163.91273 7.13624 2.70534 -163.06319 891.44278
|
|
4355.0000 -172.79645 -164.08236 8.71409 2.68314 -163.44396 859.96118
|
|
4360.0000 -172.55224 -163.26151 9.29073 2.67743 -163.54181 892.37775
|
|
4365.0000 -172.48146 -164.15751 8.32394 2.65073 -163.99961 864.35667
|
|
4370.0000 -171.40117 -163.46173 7.93944 2.69716 -163.20351 931.67577
|
|
4375.0000 -170.26868 -163.80928 6.45940 2.65817 -163.87196 872.24984
|
|
4380.0000 -172.67072 -162.60049 10.07022 2.72778 -162.67845 933.63611
|
|
4385.0000 -170.80128 -162.71188 8.08940 2.74379 -162.40395 954.37026
|
|
4390.0000 -171.47905 -163.30081 8.17824 2.68595 -163.39577 894.20338
|
|
4395.0000 -170.36807 -161.82680 8.54127 2.71155 -162.95680 906.59557
|
|
4400.0000 -172.97845 -163.75358 9.22487 2.70254 -163.11128 919.72887
|
|
4405.0000 -172.56244 -163.51522 9.04722 2.68779 -163.36412 932.66012
|
|
4410.0000 -171.11951 -162.58325 8.53626 2.73062 -162.62973 906.67494
|
|
4415.0000 -170.06551 -162.32522 7.74028 2.75011 -162.29560 920.21922
|
|
4420.0000 -171.50024 -164.50285 6.99739 2.70929 -162.99548 882.32506
|
|
4425.0000 -173.58673 -165.65217 7.93457 2.58030 -165.20729 802.67786
|
|
4430.0000 -170.99411 -163.72859 7.26552 2.63904 -164.20001 848.63091
|
|
4435.0000 -173.07351 -165.18255 7.89096 2.63205 -164.31985 867.22884
|
|
4440.0000 -172.82080 -163.92199 8.89881 2.59525 -164.95091 856.69254
|
|
4445.0000 -171.04506 -161.47701 9.56805 2.72174 -162.78204 931.77059
|
|
4450.0000 -171.88828 -163.07065 8.81763 2.78896 -161.62949 975.39693
|
|
4455.0000 -172.81786 -163.63434 9.18352 2.67001 -163.66906 882.98349
|
|
4460.0000 -171.05057 -161.91576 9.13481 2.73677 -162.52428 943.78532
|
|
4465.0000 -171.34236 -162.25086 9.09150 2.73893 -162.48725 959.80892
|
|
4470.0000 -170.89997 -162.02421 8.87576 2.75481 -162.21498 972.60164
|
|
4475.0000 -170.67324 -162.13474 8.53850 2.77676 -161.83863 982.29783
|
|
4480.0000 -171.31568 -162.92515 8.39053 2.72684 -162.69464 917.79424
|
|
4485.0000 -170.90407 -163.17274 7.73133 2.67967 -163.50331 895.70705
|
|
4490.0000 -172.58472 -165.02757 7.55715 2.61270 -164.65160 856.67592
|
|
4495.0000 -171.07275 -162.97165 8.10110 2.67505 -163.58261 827.00267
|
|
4500.0000 -169.26832 -160.11423 9.15409 2.76093 -162.11010 940.59723
|
|
FREEZING PROCESS: loop number 19 T-loop= 909.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.86996 3.69257 -0.20954
|
|
force_rgl> df(natom) 2.22551 3.50729 0.81804
|
|
4505.0000 -171.00445 -161.28461 9.71984 2.82515 -161.00897 1002.82052
|
|
4510.0000 -172.61474 -163.42279 9.19195 2.66853 -163.69444 922.53327
|
|
4515.0000 -171.31275 -164.03100 7.28174 2.66748 -163.71235 910.54716
|
|
4520.0000 -171.52670 -162.10588 9.42082 2.70669 -163.04009 902.67242
|
|
4525.0000 -171.14737 -162.65037 8.49700 2.72367 -162.74892 922.02430
|
|
4530.0000 -170.96784 -162.79895 8.16889 2.75913 -162.14089 957.73991
|
|
4535.0000 -169.76257 -161.83840 7.92418 2.77743 -161.82715 952.43430
|
|
4540.0000 -171.64120 -163.66920 7.97200 2.74437 -162.39400 950.43613
|
|
4545.0000 -173.84717 -165.76853 8.07864 2.59978 -164.87318 864.70961
|
|
4550.0000 -173.41707 -165.32692 8.09015 2.52601 -166.13807 803.65918
|
|
4555.0000 -171.09821 -163.56509 7.53312 2.63012 -164.35304 872.31185
|
|
4560.0000 -171.84107 -163.53298 8.30809 2.68191 -163.46499 897.28925
|
|
4565.0000 -171.31298 -161.39822 9.91476 2.69880 -163.17533 945.44122
|
|
4570.0000 -170.85761 -163.03047 7.82714 2.80817 -161.30000 990.21132
|
|
4575.0000 -170.76076 -162.47533 8.28543 2.71093 -162.96738 912.39644
|
|
4580.0000 -172.47222 -164.03190 8.44032 2.64486 -164.10025 877.85686
|
|
4585.0000 -171.10262 -162.55209 8.55052 2.68213 -163.46126 892.66897
|
|
4590.0000 -172.17895 -163.48645 8.69250 2.72182 -162.78070 944.38018
|
|
4595.0000 -171.25623 -164.29207 6.96416 2.64549 -164.08937 876.10085
|
|
4600.0000 -170.62032 -161.64771 8.97261 2.73703 -162.51983 918.39746
|
|
4605.0000 -171.79293 -163.45658 8.33634 2.67828 -163.52729 916.39445
|
|
4610.0000 -170.77459 -161.22767 9.54692 2.74943 -162.30733 941.01649
|
|
4615.0000 -172.13405 -164.74297 7.39108 2.75534 -162.20597 961.39542
|
|
4620.0000 -173.86451 -166.07956 7.78495 2.65271 -163.96560 876.69952
|
|
4625.0000 -172.28182 -164.14439 8.13744 2.57819 -165.24343 816.29624
|
|
4630.0000 -171.15618 -164.06728 7.08889 2.71601 -162.88023 906.47074
|
|
4635.0000 -171.49806 -162.75784 8.74022 2.72302 -162.76004 911.59612
|
|
4640.0000 -173.02556 -165.96909 7.05648 2.62933 -164.36650 877.10195
|
|
4645.0000 -172.33470 -165.31523 7.01947 2.58551 -165.11788 853.97480
|
|
4650.0000 -172.99521 -164.87015 8.12506 2.62734 -164.40070 877.08605
|
|
4655.0000 -172.08789 -163.44845 8.63944 2.68143 -163.47316 900.59205
|
|
4660.0000 -170.47017 -161.50218 8.96800 2.75145 -162.27263 935.91421
|
|
4665.0000 -171.69083 -163.35648 8.33434 2.74381 -162.40365 940.58829
|
|
4670.0000 -171.72554 -164.59651 7.12904 2.64528 -164.09312 886.56347
|
|
4675.0000 -172.68509 -164.12782 8.55727 2.62317 -164.47218 860.94626
|
|
4680.0000 -173.98604 -165.05264 8.93340 2.60678 -164.75318 853.38593
|
|
4685.0000 -172.98854 -164.68394 8.30460 2.66262 -163.79575 921.88628
|
|
4690.0000 -172.26002 -163.95392 8.30609 2.67122 -163.64835 901.55161
|
|
4695.0000 -172.85450 -164.50513 8.34937 2.62984 -164.35776 839.88380
|
|
4700.0000 -170.80935 -162.63752 8.17183 2.64725 -164.05923 865.79415
|
|
4705.0000 -171.64674 -163.84495 7.80179 2.66172 -163.81109 895.49501
|
|
4710.0000 -172.17043 -164.26063 7.90980 2.64676 -164.06761 865.37003
|
|
4715.0000 -170.78800 -163.56676 7.22124 2.63801 -164.21768 858.08589
|
|
4720.0000 -171.51047 -164.99637 6.51410 2.66948 -163.67802 865.11406
|
|
4725.0000 -173.13568 -166.28816 6.84751 2.55571 -165.62880 813.64633
|
|
4730.0000 -172.91712 -164.60992 8.30720 2.53996 -165.89886 806.12102
|
|
4735.0000 -173.30354 -164.93971 8.36382 2.61628 -164.59023 882.25796
|
|
4740.0000 -172.23527 -163.09741 9.13785 2.63274 -164.30810 880.14372
|
|
4745.0000 -172.56515 -165.47205 7.09310 2.62001 -164.52626 852.81721
|
|
4750.0000 -172.99940 -165.83057 7.16883 2.57989 -165.21424 851.67516
|
|
FREEZING PROCESS: loop number 20 T-loop= 884.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 884.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.42391 1.25624 -0.21390
|
|
force_rgl> df(natom) -0.11126 -1.37260 -1.66952
|
|
4755.0000 -172.36961 -164.88526 7.48435 2.57025 -165.37952 818.02630
|
|
4760.0000 -173.17553 -164.98387 8.19166 2.59409 -164.97077 838.08135
|
|
4765.0000 -170.62402 -162.50520 8.11882 2.67522 -163.57970 882.00884
|
|
4770.0000 -172.20018 -163.72150 8.47868 2.65098 -163.99526 874.84648
|
|
4775.0000 -171.78283 -163.30885 8.47398 2.62830 -164.38418 864.14134
|
|
4780.0000 -171.22726 -164.11259 7.11467 2.62401 -164.45768 867.51923
|
|
4785.0000 -173.99921 -166.27035 7.72886 2.52512 -166.15328 768.72663
|
|
4790.0000 -173.24491 -164.58929 8.65561 2.54465 -165.81843 809.83656
|
|
4795.0000 -171.96626 -163.95042 8.01584 2.63636 -164.24608 854.34104
|
|
4800.0000 -171.81515 -163.81989 7.99526 2.71249 -162.94056 897.84553
|
|
4805.0000 -172.60708 -164.71162 7.89546 2.62219 -164.48892 865.64399
|
|
4810.0000 -173.23138 -165.10609 8.12529 2.60328 -164.81319 847.50513
|
|
4815.0000 -171.86039 -163.14102 8.71936 2.68742 -163.37045 916.70679
|
|
4820.0000 -172.14494 -164.39894 7.74600 2.64522 -164.09406 867.25615
|
|
4825.0000 -172.30216 -163.74560 8.55656 2.61997 -164.52710 889.64948
|
|
4830.0000 -172.40657 -164.88572 7.52085 2.61708 -164.57654 865.89416
|
|
4835.0000 -173.12111 -164.08517 9.03594 2.67639 -163.55962 902.24443
|
|
4840.0000 -170.10273 -160.31073 9.79200 2.72122 -162.79100 900.94822
|
|
4845.0000 -170.12420 -161.29602 8.82818 2.83224 -160.88735 1015.98078
|
|
4850.0000 -172.30016 -163.48983 8.81033 2.75069 -162.28565 954.43998
|
|
4855.0000 -172.73729 -163.90378 8.83352 2.68276 -163.45047 901.99188
|
|
4860.0000 -172.99277 -164.27007 8.72270 2.66200 -163.80634 903.39864
|
|
4865.0000 -172.30375 -164.66226 7.64149 2.62801 -164.38923 896.33844
|
|
4870.0000 -172.88525 -164.30816 8.57709 2.63587 -164.25446 896.63417
|
|
4875.0000 -170.34363 -162.26566 8.07798 2.65521 -163.92276 899.21682
|
|
4880.0000 -170.54052 -162.65886 7.88166 2.74520 -162.37985 912.41743
|
|
4885.0000 -171.81252 -163.68395 8.12857 2.70452 -163.07723 880.35770
|
|
4890.0000 -172.37904 -164.02057 8.35847 2.65787 -163.87711 901.06770
|
|
4895.0000 -171.73392 -162.82316 8.91076 2.68190 -163.46521 928.17983
|
|
4900.0000 -172.40313 -164.95080 7.45233 2.67552 -163.57450 904.85834
|
|
4905.0000 -171.58778 -165.45500 6.13279 2.60288 -164.82004 849.51378
|
|
4910.0000 -172.44874 -164.09474 8.35400 2.58942 -165.05089 813.79405
|
|
4915.0000 -170.16951 -162.69389 7.47562 2.66413 -163.76975 873.50699
|
|
4920.0000 -171.83920 -163.58574 8.25346 2.73059 -162.63025 909.72972
|
|
4925.0000 -170.82430 -163.26895 7.55536 2.69911 -163.17001 866.11800
|
|
4930.0000 -170.90399 -163.28504 7.61895 2.68260 -163.45312 898.20876
|
|
4935.0000 -171.93103 -164.40983 7.52120 2.67199 -163.63501 892.69690
|
|
4940.0000 -172.54288 -165.47900 7.06388 2.63102 -164.33757 870.03393
|
|
4945.0000 -172.12264 -163.13987 8.98277 2.60430 -164.79563 827.91565
|
|
4950.0000 -172.67537 -163.34426 9.33111 2.69340 -163.26800 922.39054
|
|
4955.0000 -171.90734 -162.17487 9.73247 2.65482 -163.92947 893.79443
|
|
4960.0000 -171.80891 -162.88017 8.92874 2.73606 -162.53644 930.20765
|
|
4965.0000 -171.10322 -162.05128 9.05194 2.67982 -163.50086 907.96832
|
|
4970.0000 -172.36091 -163.82272 8.53818 2.73154 -162.61399 910.58206
|
|
4975.0000 -171.73076 -163.56139 8.16938 2.66195 -163.80725 882.65181
|
|
4980.0000 -172.84028 -164.27440 8.56588 2.67002 -163.66887 896.83822
|
|
4985.0000 -172.25869 -164.36240 7.89628 2.57132 -165.36116 836.90294
|
|
4990.0000 -172.13871 -164.14908 7.98964 2.62326 -164.47060 867.98501
|
|
4995.0000 -172.55147 -164.51115 8.04033 2.66918 -163.68320 869.46705
|
|
5000.0000 -172.41167 -163.93986 8.47181 2.62870 -164.37733 876.48317
|
|
FREEZING PROCESS: loop number 21 T-loop= 859.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 859.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.83162 0.53649 -3.96679
|
|
force_rgl> df(natom) 1.71734 -2.08455 0.76617
|
|
5005.0000 -171.23631 -162.55351 8.68280 2.69020 -163.32277 922.33307
|
|
5010.0000 -173.84021 -166.30593 7.53428 2.62032 -164.52098 885.36115
|
|
5015.0000 -173.34707 -165.68732 7.65975 2.53453 -165.99204 842.58598
|
|
5020.0000 -172.69748 -165.39049 7.30699 2.57326 -165.32786 827.27056
|
|
5025.0000 -173.23805 -166.12000 7.11805 2.57715 -165.26119 841.15432
|
|
5030.0000 -173.34665 -165.42321 7.92344 2.55745 -165.59905 815.86423
|
|
5035.0000 -172.67876 -164.32145 8.35731 2.59987 -164.87166 831.32408
|
|
5040.0000 -172.08159 -164.89698 7.18461 2.59400 -164.97236 823.32333
|
|
5045.0000 -173.09731 -164.78343 8.31388 2.59188 -165.00868 847.58953
|
|
5050.0000 -173.64400 -166.07460 7.56939 2.58652 -165.10061 862.87535
|
|
5055.0000 -172.14167 -165.27776 6.86391 2.59296 -164.99019 826.82215
|
|
5060.0000 -173.16775 -164.27994 8.88781 2.58865 -165.06400 828.11916
|
|
5065.0000 -169.88162 -161.51345 8.36816 2.68860 -163.35019 898.64538
|
|
5070.0000 -170.69669 -163.21553 7.48117 2.71866 -162.83478 913.39687
|
|
5075.0000 -171.86360 -164.51578 7.34782 2.65345 -163.95296 859.70700
|
|
5080.0000 -171.96468 -164.09174 7.87294 2.62922 -164.36842 879.77764
|
|
5085.0000 -172.73404 -164.35597 8.37807 2.61758 -164.56794 858.42024
|
|
5090.0000 -172.88458 -165.54306 7.34152 2.59408 -164.97091 845.82501
|
|
5095.0000 -173.72638 -165.62452 8.10186 2.55969 -165.56068 804.69880
|
|
5100.0000 -171.86350 -164.93985 6.92365 2.57569 -165.28619 820.71217
|
|
5105.0000 -173.27241 -165.39232 7.88008 2.56938 -165.39444 800.89231
|
|
5110.0000 -172.62013 -165.69981 6.92032 2.53097 -166.05303 815.93878
|
|
5115.0000 -172.04866 -165.14751 6.90115 2.55268 -165.68087 815.14938
|
|
5120.0000 -172.15705 -164.25922 7.89784 2.59789 -164.90564 867.73806
|
|
5125.0000 -173.34400 -165.30420 8.03981 2.62207 -164.49102 867.80522
|
|
5130.0000 -173.40618 -166.75917 6.64700 2.51599 -166.30992 795.67227
|
|
5135.0000 -174.94686 -166.77192 8.17494 2.49910 -166.59950 787.63702
|
|
5140.0000 -173.26214 -164.85830 8.40385 2.52435 -166.16652 794.63882
|
|
5145.0000 -170.99801 -162.58412 8.41389 2.63063 -164.34417 855.99776
|
|
5150.0000 -173.15454 -164.04509 9.10944 2.67632 -163.56075 896.38538
|
|
5155.0000 -171.15907 -161.84678 9.31229 2.71163 -162.95537 896.76276
|
|
5160.0000 -171.58048 -162.77015 8.81033 2.71747 -162.85525 904.55266
|
|
5165.0000 -172.20588 -164.42989 7.77599 2.69576 -163.22745 902.80114
|
|
5170.0000 -171.80085 -165.26848 6.53238 2.59279 -164.99305 821.32581
|
|
5175.0000 -172.54339 -164.92777 7.61562 2.62561 -164.43032 841.79291
|
|
5180.0000 -171.73861 -163.34104 8.39757 2.64113 -164.16421 867.76762
|
|
5185.0000 -173.72642 -164.40010 9.32632 2.64480 -164.10120 902.65689
|
|
5190.0000 -172.05819 -163.70209 8.35610 2.65054 -164.00291 881.08808
|
|
5195.0000 -170.46743 -163.35510 7.11233 2.69290 -163.27657 877.93004
|
|
5200.0000 -171.81665 -164.79373 7.02293 2.63801 -164.21776 856.97666
|
|
5205.0000 -174.47659 -166.80607 7.67051 2.54007 -165.89695 812.26585
|
|
5210.0000 -173.17857 -165.91217 7.26639 2.50909 -166.42824 808.82032
|
|
5215.0000 -173.51498 -165.59155 7.92343 2.51708 -166.29118 839.51388
|
|
5220.0000 -172.21321 -164.21074 8.00248 2.56593 -165.45366 827.73207
|
|
5225.0000 -172.57926 -165.23297 7.34628 2.59589 -164.93991 849.07753
|
|
5230.0000 -172.42812 -164.36329 8.06483 2.62609 -164.42211 856.86929
|
|
5235.0000 -171.88877 -164.22692 7.66185 2.70214 -163.11808 898.13631
|
|
5240.0000 -170.96799 -162.24136 8.72663 2.67195 -163.63583 905.62295
|
|
5245.0000 -172.84298 -164.89172 7.95126 2.65391 -163.94509 881.97240
|
|
5250.0000 -172.82759 -164.08374 8.74385 2.56804 -165.41739 801.33602
|
|
FREEZING PROCESS: loop number 22 T-loop= 834.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 834.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.43204 2.80495 -0.91781
|
|
force_rgl> df(natom) -1.50001 0.58984 1.27342
|
|
5255.0000 -173.78209 -166.11558 7.66651 2.59141 -165.01669 853.68297
|
|
5260.0000 -173.59135 -166.85290 6.73844 2.51598 -166.31006 812.70971
|
|
5265.0000 -175.42688 -169.55002 5.87686 2.40838 -168.15498 738.91738
|
|
5270.0000 -173.58773 -166.11785 7.46988 2.43646 -167.67349 751.29235
|
|
5275.0000 -175.07193 -167.54486 7.52707 2.48976 -166.75957 772.55442
|
|
5280.0000 -172.67307 -164.67410 7.99897 2.48127 -166.90524 771.13113
|
|
5285.0000 -171.52758 -163.26486 8.26272 2.65297 -163.96122 880.64801
|
|
5290.0000 -172.93937 -164.89458 8.04479 2.62418 -164.45487 867.29374
|
|
5295.0000 -171.02597 -164.28760 6.73837 2.65438 -163.93702 866.56546
|
|
5300.0000 -172.72806 -164.22785 8.50020 2.64189 -164.15119 870.72274
|
|
5305.0000 -174.30693 -165.61948 8.68745 2.60489 -164.78555 853.25979
|
|
5310.0000 -173.52887 -166.03351 7.49536 2.54075 -165.88529 830.99150
|
|
5315.0000 -172.44433 -164.14180 8.30253 2.55924 -165.56839 812.44078
|
|
5320.0000 -171.73522 -164.60467 7.13055 2.62942 -164.36492 860.74220
|
|
5325.0000 -171.83463 -165.32818 6.50645 2.63129 -164.33290 867.67005
|
|
5330.0000 -172.72135 -165.85732 6.86404 2.57153 -165.35752 805.14597
|
|
5335.0000 -174.01356 -165.28834 8.72521 2.52876 -166.09095 811.12120
|
|
5340.0000 -173.73366 -166.04133 7.69233 2.56080 -165.54160 831.56393
|
|
5345.0000 -174.95706 -167.28949 7.66757 2.50187 -166.55194 816.18008
|
|
5350.0000 -172.39807 -164.34598 8.05209 2.50711 -166.46221 785.94817
|
|
5355.0000 -172.15980 -164.34945 7.81035 2.59253 -164.99754 836.91154
|
|
5360.0000 -173.89159 -165.79483 8.09677 2.55356 -165.66577 829.10071
|
|
5365.0000 -172.40421 -164.66406 7.74015 2.51520 -166.32336 796.55455
|
|
5370.0000 -172.56907 -164.58564 7.98343 2.63396 -164.28706 904.19880
|
|
5375.0000 -172.19487 -164.64558 7.54930 2.57737 -165.25742 827.30115
|
|
5380.0000 -172.75823 -164.49059 8.26764 2.62397 -164.45837 849.15772
|
|
5385.0000 -173.85620 -166.73564 7.12056 2.56943 -165.39358 808.60939
|
|
5390.0000 -171.46140 -164.07044 7.39096 2.58277 -165.16481 825.60583
|
|
5395.0000 -172.31225 -164.20706 8.10519 2.71999 -162.81207 912.38728
|
|
5400.0000 -172.72030 -165.24981 7.47049 2.60404 -164.80011 829.64636
|
|
5405.0000 -173.07400 -164.18384 8.89017 2.63708 -164.23358 880.38964
|
|
5410.0000 -172.48703 -164.07606 8.41097 2.61233 -164.65794 844.23380
|
|
5415.0000 -172.40392 -164.04902 8.35490 2.69825 -163.18486 926.12163
|
|
5420.0000 -171.39596 -162.63941 8.75655 2.70584 -163.05472 912.29148
|
|
5425.0000 -170.83687 -163.33483 7.50204 2.71571 -162.88545 911.94690
|
|
5430.0000 -170.32556 -162.79528 7.53028 2.67117 -163.64919 889.46821
|
|
5435.0000 -171.48197 -162.60913 8.87284 2.71450 -162.90613 912.61312
|
|
5440.0000 -171.71508 -164.22599 7.48910 2.65750 -163.88347 870.73191
|
|
5445.0000 -171.52935 -162.81931 8.71005 2.65892 -163.85925 892.25455
|
|
5450.0000 -171.62605 -165.59804 6.02801 2.68537 -163.40568 888.80344
|
|
5455.0000 -173.71570 -165.76657 7.94912 2.53198 -166.03573 786.80025
|
|
5460.0000 -172.53032 -163.31717 9.21315 2.59489 -164.95708 860.29980
|
|
5465.0000 -172.76217 -163.77118 8.99099 2.59850 -164.89516 853.31181
|
|
5470.0000 -171.44880 -163.52579 7.92301 2.66085 -163.82613 884.01236
|
|
5475.0000 -170.76821 -163.66472 7.10349 2.69799 -163.18933 892.06970
|
|
5480.0000 -171.60752 -163.64279 7.96473 2.69093 -163.31029 868.12185
|
|
5485.0000 -172.56359 -165.23543 7.32816 2.60160 -164.84202 837.62462
|
|
5490.0000 -171.89188 -164.50132 7.39056 2.56857 -165.40835 837.90193
|
|
5495.0000 -172.66090 -165.00616 7.65474 2.60089 -164.85413 841.25317
|
|
5500.0000 -171.53050 -162.60821 8.92229 2.65188 -163.97981 907.42238
|
|
FREEZING PROCESS: loop number 23 T-loop= 809.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.35906 1.00140 -0.63648
|
|
force_rgl> df(natom) -1.22473 -4.42705 -4.02262
|
|
5505.0000 -174.90535 -166.73603 8.16932 2.57306 -165.33130 835.96111
|
|
5510.0000 -174.30032 -166.98614 7.31418 2.42806 -167.81761 746.29105
|
|
5515.0000 -174.01244 -165.93161 8.08083 2.48006 -166.92602 792.05307
|
|
5520.0000 -174.49843 -166.46504 8.03340 2.50612 -166.47908 795.91178
|
|
5525.0000 -173.23921 -165.45043 7.78878 2.52034 -166.23540 802.06736
|
|
5530.0000 -173.80910 -166.04937 7.75973 2.59442 -164.96519 838.05416
|
|
5535.0000 -173.36271 -166.39303 6.96968 2.49535 -166.66387 778.56386
|
|
5540.0000 -172.18571 -165.80256 6.38315 2.52033 -166.23552 775.42016
|
|
5545.0000 -173.05709 -167.05528 6.00181 2.51527 -166.32226 788.85320
|
|
5550.0000 -174.67907 -168.05873 6.62034 2.45828 -167.29936 742.04617
|
|
5555.0000 -175.17254 -168.15799 7.01455 2.36842 -168.84017 694.79387
|
|
5560.0000 -172.85303 -165.31685 7.53618 2.52236 -166.20067 790.56339
|
|
5565.0000 -173.71763 -167.38893 6.32870 2.47545 -167.00501 777.22332
|
|
5570.0000 -173.49343 -166.57790 6.91553 2.50236 -166.54354 794.66557
|
|
5575.0000 -174.18644 -166.35668 7.82976 2.45461 -167.36239 755.87398
|
|
5580.0000 -172.86057 -165.16375 7.69682 2.50103 -166.56633 785.89556
|
|
5585.0000 -174.60675 -167.18748 7.41927 2.49882 -166.60434 797.82451
|
|
5590.0000 -174.65787 -165.83074 8.82713 2.53621 -165.96317 782.16415
|
|
5595.0000 -174.56191 -166.59399 7.96792 2.56399 -165.48685 844.20959
|
|
5600.0000 -173.59319 -165.88411 7.70907 2.51947 -166.25029 807.76795
|
|
5605.0000 -172.52121 -165.19187 7.32934 2.55443 -165.65074 800.67784
|
|
5610.0000 -174.33308 -166.92179 7.41129 2.52156 -166.21438 797.50770
|
|
5615.0000 -174.33968 -168.60734 5.73234 2.40833 -168.15587 727.63416
|
|
5620.0000 -174.72483 -166.71288 8.01195 2.45299 -167.39014 750.74363
|
|
5625.0000 -172.34803 -164.52833 7.81970 2.49072 -166.74315 768.90355
|
|
5630.0000 -173.80710 -166.55205 7.25505 2.58886 -165.06046 843.97701
|
|
5635.0000 -173.59657 -166.77509 6.82148 2.52132 -166.21846 817.82165
|
|
5640.0000 -170.96955 -163.43251 7.53704 2.62926 -164.36766 895.99402
|
|
5645.0000 -171.51364 -162.94876 8.56488 2.73647 -162.52948 954.21805
|
|
5650.0000 -172.34623 -165.07839 7.26783 2.63479 -164.27285 862.38688
|
|
5655.0000 -173.78749 -165.76886 8.01863 2.56786 -165.42047 804.20291
|
|
5660.0000 -173.27177 -166.96351 6.30826 2.46210 -167.23388 759.21229
|
|
5665.0000 -173.89963 -166.60247 7.29717 2.53182 -166.03850 819.18743
|
|
5670.0000 -171.08723 -164.50204 6.58519 2.56064 -165.54440 803.15180
|
|
5675.0000 -172.97632 -165.46778 7.50855 2.59360 -164.97918 829.88376
|
|
5680.0000 -171.91553 -164.88666 7.02888 2.60578 -164.77028 828.42999
|
|
5685.0000 -172.18336 -164.03423 8.14913 2.62709 -164.40487 872.63334
|
|
5690.0000 -172.70140 -164.93403 7.76737 2.60422 -164.79714 869.20066
|
|
5695.0000 -171.51028 -163.81414 7.69615 2.63047 -164.34698 879.45706
|
|
5700.0000 -171.96849 -163.89730 8.07119 2.66116 -163.82082 876.91477
|
|
5705.0000 -172.12982 -164.59565 7.53417 2.63774 -164.22237 887.69900
|
|
5710.0000 -173.68744 -166.18542 7.50202 2.57532 -165.29254 830.36265
|
|
5715.0000 -173.09068 -165.02158 8.06910 2.54874 -165.74830 804.59925
|
|
5720.0000 -173.05541 -165.34706 7.70835 2.57237 -165.34310 836.99659
|
|
5725.0000 -173.78399 -166.58573 7.19827 2.49590 -166.65430 775.16718
|
|
5730.0000 -173.41845 -166.86853 6.54992 2.48676 -166.81103 759.41856
|
|
5735.0000 -173.87057 -165.53468 8.33588 2.51353 -166.35201 797.75440
|
|
5740.0000 -171.75702 -164.75504 7.00198 2.56660 -165.44216 818.04553
|
|
5745.0000 -175.23532 -168.16119 7.07412 2.54085 -165.88364 800.77376
|
|
5750.0000 -175.67279 -169.42816 6.24463 2.40275 -168.25147 737.88233
|
|
FREEZING PROCESS: loop number 24 T-loop= 784.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 784.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.95305 -0.05199 1.61229
|
|
force_rgl> df(natom) 0.49800 -2.53755 -3.06535
|
|
5755.0000 -175.13488 -169.16000 5.97488 2.34792 -169.19177 696.30374
|
|
5760.0000 -175.59963 -169.20787 6.39176 2.37152 -168.78699 717.75327
|
|
5765.0000 -174.39233 -167.32071 7.07162 2.41644 -168.01684 727.72730
|
|
5770.0000 -175.14645 -167.80514 7.34131 2.45963 -167.27634 764.82348
|
|
5775.0000 -174.13466 -167.49692 6.63774 2.42484 -167.87282 744.53144
|
|
5780.0000 -175.21476 -169.11783 6.09692 2.39002 -168.46983 733.42037
|
|
5785.0000 -174.09569 -167.46334 6.63235 2.40067 -168.28719 696.49619
|
|
5790.0000 -174.27582 -167.35669 6.91914 2.43164 -167.75622 742.59740
|
|
5795.0000 -176.37968 -169.60149 6.77819 2.41392 -168.06006 745.76701
|
|
5800.0000 -174.78724 -168.46056 6.32668 2.36193 -168.95144 686.82780
|
|
5805.0000 -174.94875 -168.40444 6.54431 2.39558 -168.37456 715.11011
|
|
5810.0000 -172.34909 -166.02662 6.32248 2.50950 -166.42121 802.24705
|
|
5815.0000 -173.37891 -166.49985 6.87905 2.49653 -166.64350 767.43085
|
|
5820.0000 -172.34360 -165.47523 6.86837 2.54066 -165.88688 794.52629
|
|
5825.0000 -173.33696 -165.60728 7.72968 2.55485 -165.64356 800.67089
|
|
5830.0000 -173.65913 -167.11294 6.54619 2.50879 -166.43329 803.81202
|
|
5835.0000 -173.32632 -166.19040 7.13592 2.52888 -166.08896 772.65850
|
|
5840.0000 -173.31835 -166.06984 7.24851 2.52234 -166.20097 793.21373
|
|
5845.0000 -171.70533 -164.33459 7.37075 2.60813 -164.73004 856.53699
|
|
5850.0000 -173.48870 -166.05749 7.43122 2.57676 -165.26796 815.31939
|
|
5855.0000 -174.04489 -167.46984 6.57505 2.51145 -166.38776 801.42347
|
|
5860.0000 -174.56460 -167.15731 7.40728 2.51083 -166.39837 776.09446
|
|
5865.0000 -174.72303 -167.19921 7.52382 2.46077 -167.25670 757.00035
|
|
5870.0000 -174.23153 -166.74136 7.49017 2.44534 -167.52136 725.67530
|
|
5875.0000 -174.13177 -167.22578 6.90599 2.45627 -167.33384 769.84733
|
|
5880.0000 -173.98882 -166.61409 7.37473 2.52873 -166.09152 801.01156
|
|
5885.0000 -174.08302 -167.47063 6.61239 2.47625 -166.99123 783.72999
|
|
5890.0000 -174.25465 -167.13846 7.11619 2.44996 -167.44213 770.30765
|
|
5895.0000 -174.63342 -166.52847 8.10494 2.46268 -167.22391 773.00910
|
|
5900.0000 -173.72893 -167.77016 5.95876 2.45004 -167.44076 749.10437
|
|
5905.0000 -173.93085 -166.53290 7.39795 2.45985 -167.27254 756.88637
|
|
5910.0000 -173.92661 -168.40124 5.52536 2.50769 -166.45224 780.36463
|
|
5915.0000 -175.19462 -168.40643 6.78819 2.40340 -168.24040 725.10734
|
|
5920.0000 -174.46216 -167.56598 6.89618 2.42758 -167.82589 729.29499
|
|
5925.0000 -173.99281 -167.27078 6.72204 2.44225 -167.57433 743.63567
|
|
5930.0000 -175.17902 -168.01127 7.16775 2.42938 -167.79500 751.39961
|
|
5935.0000 -175.22612 -168.06009 7.16603 2.44405 -167.54343 737.72946
|
|
5940.0000 -173.91756 -166.38780 7.52975 2.46284 -167.22125 738.07279
|
|
5945.0000 -174.81541 -167.41259 7.40282 2.43864 -167.63615 754.94026
|
|
5950.0000 -173.87169 -167.36251 6.50918 2.43907 -167.62875 753.85563
|
|
5955.0000 -176.03645 -169.45346 6.58299 2.48054 -166.91771 753.54650
|
|
5960.0000 -175.48930 -168.79816 6.69114 2.33963 -169.33381 679.22883
|
|
5965.0000 -173.40028 -167.22069 6.17959 2.45904 -167.28641 751.46577
|
|
5970.0000 -173.82527 -167.99244 5.83283 2.46030 -167.26480 762.34310
|
|
5975.0000 -175.72630 -168.22417 7.50213 2.46299 -167.21869 762.64755
|
|
5980.0000 -174.74614 -168.53157 6.21457 2.38259 -168.59714 704.14349
|
|
5985.0000 -175.03549 -167.77667 7.25882 2.43756 -167.65474 760.38636
|
|
5990.0000 -173.20230 -166.74465 6.45765 2.48011 -166.92504 760.88716
|
|
5995.0000 -174.06598 -166.54431 7.52167 2.45344 -167.38237 757.78945
|
|
6000.0000 -172.40610 -165.64535 6.76075 2.50587 -166.48345 773.57803
|
|
FREEZING PROCESS: loop number 25 T-loop= 759.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 759.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.09212 -0.53031 -2.88127
|
|
force_rgl> df(natom) -1.29998 3.64819 0.01352
|
|
6005.0000 -172.95235 -165.38328 7.56907 2.53488 -165.98599 786.37847
|
|
6010.0000 -174.22919 -167.90886 6.32032 2.46633 -167.16143 752.47893
|
|
6015.0000 -174.17714 -167.51690 6.66025 2.43898 -167.63042 738.46913
|
|
6020.0000 -174.01297 -166.84933 7.16364 2.51078 -166.39919 801.17239
|
|
6025.0000 -171.32436 -163.88994 7.43442 2.56462 -165.47610 806.20028
|
|
6030.0000 -173.65894 -166.54962 7.10932 2.55187 -165.69473 803.01655
|
|
6035.0000 -174.06357 -166.49883 7.56474 2.53440 -165.99428 810.58487
|
|
6040.0000 -172.03934 -164.65938 7.37996 2.57814 -165.24432 788.91055
|
|
6045.0000 -172.25025 -165.34959 6.90066 2.56430 -165.48150 811.57883
|
|
6050.0000 -173.95396 -165.62500 8.32896 2.55004 -165.72607 783.34161
|
|
6055.0000 -173.58612 -166.20431 7.38181 2.54966 -165.73253 827.55516
|
|
6060.0000 -173.59932 -165.50769 8.09162 2.53716 -165.94694 805.35844
|
|
6065.0000 -173.78134 -166.66793 7.11340 2.51428 -166.33923 766.01939
|
|
6070.0000 -174.15050 -166.97817 7.17233 2.50585 -166.48373 770.95462
|
|
6075.0000 -174.43759 -168.51916 5.91842 2.39817 -168.33001 703.04411
|
|
6080.0000 -175.49207 -168.97627 6.51581 2.33017 -169.49604 660.69114
|
|
6085.0000 -174.69118 -166.35342 8.33776 2.44311 -167.55953 740.26938
|
|
6090.0000 -172.57561 -165.85293 6.72268 2.54368 -165.83509 810.11275
|
|
6095.0000 -171.33722 -164.12388 7.21334 2.60696 -164.75001 836.25765
|
|
6100.0000 -173.82584 -166.70116 7.12468 2.58318 -165.15792 828.76892
|
|
6105.0000 -173.85190 -166.18379 7.66811 2.50582 -166.48424 825.28872
|
|
6110.0000 -172.97921 -165.39411 7.58511 2.50842 -166.43971 780.95060
|
|
6115.0000 -172.95207 -166.69389 6.25818 2.51095 -166.39624 767.91829
|
|
6120.0000 -172.86625 -165.18251 7.68374 2.48606 -166.82312 776.92041
|
|
6125.0000 -173.22257 -167.31554 5.90703 2.50866 -166.43563 812.26970
|
|
6130.0000 -174.86083 -168.15138 6.70945 2.48206 -166.89172 770.17172
|
|
6135.0000 -172.40769 -165.22559 7.18210 2.48984 -166.75828 794.65853
|
|
6140.0000 -173.08690 -165.69883 7.38807 2.52221 -166.20332 791.65647
|
|
6145.0000 -173.84028 -166.22075 7.61953 2.54114 -165.87863 805.13663
|
|
6150.0000 -174.02227 -167.56890 6.45337 2.48740 -166.80019 780.02558
|
|
6155.0000 -174.91792 -168.58792 6.33000 2.41192 -168.09441 717.23141
|
|
6160.0000 -173.97816 -167.41981 6.55834 2.46454 -167.19201 750.14058
|
|
6165.0000 -175.62796 -167.20908 8.41888 2.43834 -167.64133 733.02329
|
|
6170.0000 -173.90506 -167.46563 6.43944 2.42957 -167.79174 735.39985
|
|
6175.0000 -176.33949 -169.49688 6.84261 2.41146 -168.10223 716.81362
|
|
6180.0000 -174.55466 -167.33385 7.22081 2.42860 -167.80835 743.26369
|
|
6185.0000 -174.28614 -168.55751 5.72862 2.39112 -168.45093 722.05646
|
|
6190.0000 -174.71706 -167.79398 6.92308 2.40920 -168.14100 711.11197
|
|
6195.0000 -173.19049 -167.53325 5.65723 2.43298 -167.73327 725.50904
|
|
6200.0000 -173.78935 -165.74915 8.04020 2.49440 -166.68014 788.88456
|
|
6205.0000 -174.34580 -167.24679 7.09901 2.49605 -166.65178 764.68899
|
|
6210.0000 -175.72381 -168.53844 7.18537 2.38582 -168.54186 713.35806
|
|
6215.0000 -173.60698 -166.42857 7.17841 2.46511 -167.18222 769.54545
|
|
6220.0000 -173.69406 -166.62076 7.07330 2.47732 -166.97292 764.69978
|
|
6225.0000 -173.96407 -166.75744 7.20663 2.47998 -166.92738 764.33637
|
|
6230.0000 -173.53876 -166.03697 7.50179 2.48089 -166.91168 778.92144
|
|
6235.0000 -173.51227 -166.41140 7.10086 2.51863 -166.26457 786.44840
|
|
6240.0000 -174.40453 -167.94281 6.46172 2.47542 -167.00546 749.23101
|
|
6245.0000 -173.71274 -166.23774 7.47501 2.47653 -166.98646 761.52944
|
|
6250.0000 -174.94902 -167.94448 7.00454 2.46008 -167.26847 733.38505
|
|
FREEZING PROCESS: loop number 26 T-loop= 734.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 734.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59959 0.56603 -1.52183
|
|
force_rgl> df(natom) 0.67072 -0.26858 1.76933
|
|
6255.0000 -175.14149 -168.07208 7.06941 2.37741 -168.68603 701.32771
|
|
6260.0000 -174.33770 -167.03175 7.30595 2.44462 -167.53358 732.02203
|
|
6265.0000 -174.42718 -168.60739 5.81979 2.43244 -167.74252 724.23347
|
|
6270.0000 -174.89029 -167.69136 7.19892 2.39515 -168.38183 704.76991
|
|
6275.0000 -174.00424 -167.05839 6.94585 2.43742 -167.65716 766.10173
|
|
6280.0000 -175.57799 -169.11195 6.46605 2.39538 -168.37800 711.04402
|
|
6285.0000 -174.35903 -168.13062 6.22840 2.37246 -168.77100 704.82090
|
|
6290.0000 -174.70980 -169.43827 5.27152 2.39820 -168.32961 712.58617
|
|
6295.0000 -176.11601 -169.99828 6.11773 2.31363 -169.77959 658.80486
|
|
6300.0000 -174.86971 -168.90200 5.96771 2.32600 -169.56750 666.02448
|
|
6305.0000 -175.09294 -167.76784 7.32510 2.34605 -169.22370 667.52013
|
|
6310.0000 -174.11330 -167.36702 6.74628 2.43973 -167.61747 752.42171
|
|
6315.0000 -174.90166 -168.19194 6.70973 2.46633 -167.16145 778.28643
|
|
6320.0000 -174.39817 -168.26173 6.13643 2.39161 -168.44258 718.82673
|
|
6325.0000 -176.24351 -170.16051 6.08300 2.35763 -169.02516 726.10072
|
|
6330.0000 -175.55544 -168.71836 6.83708 2.34925 -169.16888 687.07435
|
|
6335.0000 -176.19675 -169.68092 6.51583 2.36647 -168.87367 692.15962
|
|
6340.0000 -176.14912 -169.11446 7.03466 2.38060 -168.63128 708.00562
|
|
6345.0000 -175.01328 -167.59515 7.41813 2.38836 -168.49825 714.62092
|
|
6350.0000 -175.68588 -168.44246 7.24341 2.45607 -167.33724 768.82331
|
|
6355.0000 -174.86162 -167.84105 7.02057 2.41889 -167.97477 735.75757
|
|
6360.0000 -175.06772 -168.26858 6.79914 2.42467 -167.87571 746.88302
|
|
6365.0000 -175.09215 -168.79441 6.29774 2.38074 -168.62893 697.66276
|
|
6370.0000 -174.97056 -167.67905 7.29151 2.42521 -167.86638 732.69661
|
|
6375.0000 -172.85113 -166.33576 6.51537 2.44218 -167.57544 765.35010
|
|
6380.0000 -173.52096 -166.64873 6.87223 2.49072 -166.74321 779.44531
|
|
6385.0000 -174.45958 -168.39028 6.06930 2.43912 -167.62802 720.40135
|
|
6390.0000 -173.46836 -167.59732 5.87104 2.42652 -167.84394 730.78080
|
|
6395.0000 -173.77489 -166.82961 6.94528 2.47177 -167.06819 743.24172
|
|
6400.0000 -174.28747 -167.43616 6.85131 2.45541 -167.34861 753.97230
|
|
6405.0000 -174.76648 -168.52944 6.23704 2.41802 -167.98977 731.47644
|
|
6410.0000 -173.88472 -167.57166 6.31306 2.40753 -168.16966 725.21602
|
|
6415.0000 -174.51789 -168.60376 5.91413 2.42540 -167.86312 755.14710
|
|
6420.0000 -174.50601 -168.14437 6.36165 2.39812 -168.33087 701.42188
|
|
6425.0000 -174.43738 -167.11604 7.32135 2.40590 -168.19751 725.16953
|
|
6430.0000 -172.64898 -165.67863 6.97036 2.48337 -166.86930 797.87610
|
|
6435.0000 -173.53808 -167.40434 6.13373 2.46856 -167.12307 744.26052
|
|
6440.0000 -175.14277 -167.18514 7.95763 2.46489 -167.18610 751.72863
|
|
6445.0000 -173.57977 -167.32426 6.25551 2.46908 -167.11422 763.01666
|
|
6450.0000 -172.16771 -165.25140 6.91631 2.49395 -166.68775 784.02662
|
|
6455.0000 -174.20742 -166.98708 7.22034 2.52108 -166.22262 808.42395
|
|
6460.0000 -175.30719 -168.71970 6.58749 2.41838 -167.98355 726.52551
|
|
6465.0000 -175.82888 -169.67333 6.15555 2.36609 -168.88017 688.73034
|
|
6470.0000 -175.06129 -168.86704 6.19425 2.35437 -169.08112 688.28506
|
|
6475.0000 -174.26764 -167.65220 6.61544 2.40295 -168.24809 714.65980
|
|
6480.0000 -175.65550 -169.15044 6.50507 2.42993 -167.78551 759.83953
|
|
6485.0000 -173.71107 -167.65641 6.05466 2.43626 -167.67705 744.12424
|
|
6490.0000 -173.78271 -167.23822 6.54449 2.44979 -167.44506 740.99803
|
|
6495.0000 -173.08161 -166.02316 7.05846 2.48417 -166.85541 776.02805
|
|
6500.0000 -172.37931 -166.75727 5.62204 2.53080 -166.05598 752.39230
|
|
FREEZING PROCESS: loop number 27 T-loop= 709.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 709.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.36469 3.04380 0.76036
|
|
force_rgl> df(natom) -0.52707 -3.61336 -0.92069
|
|
6505.0000 -174.84024 -167.52360 7.31664 2.48532 -166.83578 755.05262
|
|
6510.0000 -173.97013 -167.29951 6.67061 2.48300 -166.87559 761.90231
|
|
6515.0000 -174.62527 -168.37175 6.25352 2.44035 -167.60686 723.47552
|
|
6520.0000 -176.37541 -168.98252 7.39289 2.36841 -168.84032 674.31510
|
|
6525.0000 -175.33115 -167.42741 7.90375 2.43601 -167.68127 739.39778
|
|
6530.0000 -174.39359 -167.94933 6.44426 2.45141 -167.41721 724.56729
|
|
6535.0000 -174.63419 -167.92552 6.70868 2.40555 -168.20351 719.11608
|
|
6540.0000 -175.27242 -168.93580 6.33662 2.36394 -168.91702 679.78932
|
|
6545.0000 -175.15929 -168.52235 6.63694 2.35747 -169.02788 680.29503
|
|
6550.0000 -174.11658 -167.66089 6.45569 2.44835 -167.46970 755.18066
|
|
6555.0000 -174.47586 -166.01354 8.46232 2.49818 -166.61536 778.08350
|
|
6560.0000 -172.72621 -166.69538 6.03083 2.49505 -166.66888 771.83004
|
|
6565.0000 -174.69491 -168.07820 6.61671 2.44470 -167.53220 738.61938
|
|
6570.0000 -174.50958 -167.68649 6.82309 2.41566 -168.03015 710.75835
|
|
6575.0000 -175.05024 -167.90385 7.14639 2.44558 -167.51710 753.54493
|
|
6580.0000 -176.32272 -170.03928 6.28344 2.36494 -168.89980 683.77065
|
|
6585.0000 -175.56771 -168.38379 7.18392 2.32876 -169.52028 662.66591
|
|
6590.0000 -174.30741 -167.63381 6.67360 2.43129 -167.76227 741.59586
|
|
6595.0000 -173.87535 -166.90821 6.96714 2.48364 -166.86466 778.58073
|
|
6600.0000 -175.31978 -167.36649 7.95329 2.47209 -167.06255 758.80460
|
|
6605.0000 -175.43738 -168.36943 7.06795 2.41865 -167.97895 709.86311
|
|
6610.0000 -175.05862 -168.39696 6.66166 2.37298 -168.76198 702.98068
|
|
6615.0000 -173.27500 -166.48106 6.79394 2.38746 -168.51372 694.58074
|
|
6620.0000 -175.09969 -167.78925 7.31044 2.48918 -166.76960 757.44058
|
|
6625.0000 -173.80321 -167.63358 6.16963 2.45440 -167.36591 757.06134
|
|
6630.0000 -174.21003 -167.70415 6.50588 2.47742 -166.97121 763.58918
|
|
6635.0000 -174.36360 -168.01874 6.34486 2.45201 -167.40693 751.43107
|
|
6640.0000 -172.53081 -166.70428 5.82652 2.46571 -167.17204 742.73256
|
|
6645.0000 -174.70902 -168.08708 6.62194 2.45694 -167.32240 735.18039
|
|
6650.0000 -174.54345 -168.80299 5.74045 2.42235 -167.91544 739.06861
|
|
6655.0000 -173.90403 -168.14676 5.75727 2.34926 -169.16869 683.07882
|
|
6660.0000 -175.03214 -168.37917 6.65296 2.39078 -168.45684 714.91960
|
|
6665.0000 -175.95796 -169.78372 6.17424 2.36913 -168.82798 696.02257
|
|
6670.0000 -174.47220 -167.83606 6.63614 2.34670 -169.21264 681.89314
|
|
6675.0000 -174.92800 -169.20396 5.72404 2.36714 -168.86211 702.96074
|
|
6680.0000 -174.54292 -167.24952 7.29341 2.41754 -167.99788 725.96585
|
|
6685.0000 -175.06275 -168.53501 6.52774 2.44582 -167.51310 753.32991
|
|
6690.0000 -175.30355 -168.15261 7.15094 2.38796 -168.50508 715.68094
|
|
6695.0000 -175.38366 -169.23255 6.15111 2.37957 -168.64902 725.67780
|
|
6700.0000 -174.64430 -168.28992 6.35437 2.39545 -168.37664 718.23472
|
|
6705.0000 -175.57032 -169.05996 6.51036 2.34066 -169.31618 677.86483
|
|
6710.0000 -175.44720 -168.77663 6.67058 2.35327 -169.09996 696.42937
|
|
6715.0000 -176.46107 -169.64816 6.81291 2.34507 -169.24055 707.41128
|
|
6720.0000 -176.64477 -169.95398 6.69079 2.34299 -169.27627 676.32193
|
|
6725.0000 -175.55696 -169.29150 6.26546 2.31144 -169.81719 647.20872
|
|
6730.0000 -174.22247 -168.64461 5.57786 2.36910 -168.82847 677.06434
|
|
6735.0000 -174.65285 -168.20533 6.44752 2.41398 -168.05907 731.45146
|
|
6740.0000 -175.38689 -169.39801 5.98888 2.36780 -168.85086 690.72453
|
|
6745.0000 -176.97905 -170.77911 6.19994 2.28213 -170.31972 649.36284
|
|
6750.0000 -175.68680 -169.59029 6.09651 2.28727 -170.23164 631.21503
|
|
FREEZING PROCESS: loop number 28 T-loop= 684.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 684.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.28931 -3.13309 0.38621
|
|
force_rgl> df(natom) -0.78644 -2.01978 -0.60364
|
|
6755.0000 -173.97127 -167.69104 6.28022 2.35372 -169.09228 694.96614
|
|
6760.0000 -174.62218 -167.30193 7.32025 2.46258 -167.22564 764.99922
|
|
6765.0000 -174.11011 -167.97994 6.13017 2.40132 -168.27613 717.52144
|
|
6770.0000 -174.95086 -169.22832 5.72253 2.35472 -169.07511 674.12103
|
|
6775.0000 -174.98541 -168.56520 6.42020 2.35247 -169.11364 695.08110
|
|
6780.0000 -174.97154 -169.56001 5.41153 2.36611 -168.87983 685.04397
|
|
6785.0000 -175.08201 -169.25439 5.82763 2.33681 -169.38221 664.26073
|
|
6790.0000 -175.89410 -169.39277 6.50133 2.34207 -169.29196 676.40655
|
|
6795.0000 -175.30511 -168.53315 6.77196 2.33675 -169.38324 668.82841
|
|
6800.0000 -174.36238 -167.88733 6.47505 2.36347 -168.92504 702.36236
|
|
6805.0000 -172.60897 -164.56698 8.04199 2.53346 -166.01032 796.00252
|
|
6810.0000 -174.98377 -168.09801 6.88576 2.46984 -167.10112 757.37724
|
|
6815.0000 -174.79067 -168.90052 5.89015 2.38284 -168.59295 702.21325
|
|
6820.0000 -174.65366 -168.37628 6.27738 2.36831 -168.84216 657.51812
|
|
6825.0000 -176.00731 -169.58310 6.42421 2.38998 -168.47044 680.74717
|
|
6830.0000 -175.38533 -168.06340 7.32194 2.34971 -169.16106 689.65833
|
|
6835.0000 -176.64075 -170.91230 5.72845 2.35758 -169.02599 689.86027
|
|
6840.0000 -176.44158 -170.94805 5.49353 2.21555 -171.46143 622.55932
|
|
6845.0000 -177.11225 -170.57914 6.53311 2.23257 -171.16945 618.38245
|
|
6850.0000 -176.17419 -170.73385 5.44035 2.28783 -170.22197 667.79509
|
|
6855.0000 -175.97121 -169.79641 6.17480 2.32648 -169.55932 665.77107
|
|
6860.0000 -175.14654 -168.80923 6.33732 2.34875 -169.17752 678.04821
|
|
6865.0000 -174.05727 -167.41901 6.63827 2.41126 -168.10557 697.01082
|
|
6870.0000 -173.71652 -167.35680 6.35971 2.45174 -167.41155 724.26270
|
|
6875.0000 -174.48399 -168.30274 6.18125 2.41503 -168.04104 700.95612
|
|
6880.0000 -173.42235 -167.67666 5.74569 2.41163 -168.09937 719.09351
|
|
6885.0000 -175.04830 -168.36533 6.68297 2.41477 -168.04551 708.27829
|
|
6890.0000 -175.69695 -169.33708 6.35987 2.33792 -169.36309 693.45873
|
|
6895.0000 -175.60250 -169.36420 6.23830 2.35381 -169.09067 686.71352
|
|
6900.0000 -174.97746 -168.42358 6.55388 2.35350 -169.09605 695.12598
|
|
6905.0000 -176.75119 -170.72680 6.02439 2.33888 -169.34662 676.08808
|
|
6910.0000 -176.83019 -170.45073 6.37946 2.28297 -170.30528 609.95634
|
|
6915.0000 -175.33032 -168.35073 6.97959 2.33046 -169.49102 678.69920
|
|
6920.0000 -175.67202 -169.20369 6.46833 2.36166 -168.95606 696.35066
|
|
6925.0000 -175.13698 -169.04330 6.09368 2.34790 -169.19205 677.31717
|
|
6930.0000 -176.05858 -169.40490 6.65369 2.35455 -169.07793 700.99445
|
|
6935.0000 -175.58576 -169.31866 6.26710 2.32269 -169.62429 646.67114
|
|
6940.0000 -176.19434 -169.70616 6.48818 2.35506 -169.06928 670.70300
|
|
6945.0000 -175.39855 -168.60257 6.79597 2.33595 -169.39700 675.95424
|
|
6950.0000 -175.46747 -169.72935 5.73812 2.34760 -169.19720 684.19448
|
|
6955.0000 -175.26788 -168.77002 6.49786 2.32813 -169.53101 675.40673
|
|
6960.0000 -176.62325 -169.96937 6.65388 2.34718 -169.20443 687.72737
|
|
6965.0000 -175.27613 -169.77531 5.50082 2.30652 -169.90153 670.86885
|
|
6970.0000 -174.26358 -167.74259 6.52099 2.40023 -168.29485 712.63523
|
|
6975.0000 -176.12528 -170.54892 5.57637 2.36470 -168.90398 702.99181
|
|
6980.0000 -175.94003 -169.36026 6.57977 2.34690 -169.20914 715.11762
|
|
6985.0000 -175.77915 -168.98735 6.79179 2.32537 -169.57828 681.84502
|
|
6990.0000 -176.53318 -169.69824 6.83493 2.36108 -168.96602 690.97434
|
|
6995.0000 -174.47158 -168.39152 6.08006 2.36083 -168.97038 699.15321
|
|
7000.0000 -174.72670 -168.99987 5.72684 2.35078 -169.14259 666.83979
|
|
FREEZING PROCESS: loop number 29 T-loop= 659.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 659.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82642 0.53002 1.31024
|
|
force_rgl> df(natom) -1.79474 0.48440 -0.38058
|
|
7005.0000 -175.06076 -168.99173 6.06903 2.32991 -169.50054 673.20235
|
|
7010.0000 -176.39710 -170.14263 6.25447 2.31631 -169.73372 671.94371
|
|
7015.0000 -175.66861 -169.88385 5.78476 2.27748 -170.39955 642.24612
|
|
7020.0000 -175.97049 -170.43010 5.54039 2.30559 -169.91750 664.58003
|
|
7025.0000 -177.24164 -170.79434 6.44730 2.26360 -170.63739 625.78733
|
|
7030.0000 -176.19334 -170.40595 5.78739 2.27266 -170.48219 644.98829
|
|
7035.0000 -176.25987 -169.36414 6.89574 2.31214 -169.80517 644.76282
|
|
7040.0000 -174.44640 -168.19065 6.25575 2.33457 -169.42056 656.89843
|
|
7045.0000 -175.02249 -168.58918 6.43331 2.38230 -168.60217 689.79228
|
|
7050.0000 -175.93608 -169.41726 6.51882 2.33761 -169.36840 692.97620
|
|
7055.0000 -174.63663 -168.99930 5.63733 2.32574 -169.57200 655.18944
|
|
7060.0000 -176.66229 -170.47964 6.18266 2.32607 -169.56636 663.03696
|
|
7065.0000 -176.42977 -171.20074 5.22902 2.23485 -171.13046 599.21290
|
|
7070.0000 -176.24103 -170.62052 5.62052 2.27544 -170.43447 653.69479
|
|
7075.0000 -176.15495 -170.87588 5.27907 2.26246 -170.65709 644.03488
|
|
7080.0000 -176.73160 -170.92048 5.81113 2.29198 -170.15089 618.40580
|
|
7085.0000 -177.03776 -171.69248 5.34528 2.23791 -171.07791 619.15535
|
|
7090.0000 -176.15367 -170.40456 5.74911 2.22273 -171.33825 602.76801
|
|
7095.0000 -175.98759 -169.60192 6.38566 2.34285 -169.27861 682.62708
|
|
7100.0000 -175.63654 -170.17396 5.46258 2.33611 -169.39417 669.38612
|
|
7105.0000 -175.45051 -170.08446 5.36605 2.29431 -170.11088 626.61457
|
|
7110.0000 -176.50654 -170.31614 6.19040 2.31625 -169.73464 662.29714
|
|
7115.0000 -176.27168 -170.95964 5.31204 2.29406 -170.11518 637.29507
|
|
7120.0000 -177.08169 -170.93009 6.15160 2.24877 -170.89176 600.11802
|
|
7125.0000 -176.96985 -171.12004 5.84981 2.23446 -171.13710 612.28039
|
|
7130.0000 -176.80822 -170.64079 6.16743 2.23637 -171.10432 617.18650
|
|
7135.0000 -176.35676 -169.27876 7.07800 2.30712 -169.89125 677.60509
|
|
7140.0000 -175.37898 -169.64184 5.73714 2.36306 -168.93202 680.76160
|
|
7145.0000 -176.08152 -169.33690 6.74462 2.33037 -169.49266 687.39304
|
|
7150.0000 -174.88398 -169.24462 5.63935 2.32884 -169.51886 676.37832
|
|
7155.0000 -175.22704 -169.12283 6.10421 2.36366 -168.92185 698.58304
|
|
7160.0000 -174.42477 -168.06466 6.36011 2.33372 -169.43523 640.75353
|
|
7165.0000 -175.36257 -168.38835 6.97422 2.37925 -168.65452 672.60735
|
|
7170.0000 -174.64679 -169.42880 5.21799 2.37789 -168.67775 699.89263
|
|
7175.0000 -176.36660 -170.21914 6.14746 2.29603 -170.08144 635.46126
|
|
7180.0000 -176.89139 -169.91271 6.97869 2.31794 -169.70581 652.50530
|
|
7185.0000 -174.66461 -168.40752 6.25709 2.36504 -168.89813 675.80209
|
|
7190.0000 -175.92014 -169.33162 6.58852 2.37450 -168.73591 682.88952
|
|
7195.0000 -175.73422 -169.68565 6.04857 2.36911 -168.82836 676.19875
|
|
7200.0000 -175.60938 -169.21924 6.39014 2.34801 -169.19023 694.66644
|
|
7205.0000 -176.35490 -170.79430 5.56060 2.28785 -170.22160 634.65290
|
|
7210.0000 -176.15668 -169.53601 6.62068 2.29049 -170.17633 634.16981
|
|
7215.0000 -174.00675 -168.11109 5.89566 2.36743 -168.85721 683.20922
|
|
7220.0000 -175.35421 -169.22734 6.12687 2.38699 -168.52174 698.95607
|
|
7225.0000 -177.10530 -170.13163 6.97366 2.32814 -169.53083 676.21202
|
|
7230.0000 -175.20648 -170.08139 5.12509 2.31518 -169.75306 667.23167
|
|
7235.0000 -176.20139 -170.55657 5.64482 2.27995 -170.35715 609.31734
|
|
7240.0000 -175.81787 -170.43091 5.38696 2.30075 -170.00054 640.25937
|
|
7245.0000 -176.43666 -169.97948 6.45718 2.29089 -170.16961 661.61128
|
|
7250.0000 -175.39845 -170.02915 5.36930 2.31018 -169.83881 652.20474
|
|
FREEZING PROCESS: loop number 30 T-loop= 634.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 634.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44872 -0.24585 1.15372
|
|
force_rgl> df(natom) 0.18740 -1.33673 0.03321
|
|
7255.0000 -176.84828 -170.70597 6.14231 2.27780 -170.39404 627.58700
|
|
7260.0000 -176.75407 -171.82064 4.93343 2.24411 -170.97167 608.50118
|
|
7265.0000 -174.85653 -168.50620 6.35033 2.24798 -170.90525 620.03050
|
|
7270.0000 -174.93558 -169.37767 5.55791 2.35562 -169.05959 675.27626
|
|
7275.0000 -176.65216 -171.28649 5.36566 2.31509 -169.75464 675.69830
|
|
7280.0000 -176.79562 -171.68341 5.11221 2.22728 -171.26026 612.40127
|
|
7285.0000 -176.49236 -170.20992 6.28243 2.25108 -170.85215 605.37944
|
|
7290.0000 -175.25254 -169.56693 5.68561 2.29756 -170.05512 630.34233
|
|
7295.0000 -175.55227 -169.28426 6.26800 2.34959 -169.16305 675.40274
|
|
7300.0000 -176.56954 -169.99714 6.57240 2.29468 -170.10460 668.51887
|
|
7305.0000 -176.59772 -170.87093 5.72679 2.28210 -170.32027 643.03398
|
|
7310.0000 -176.07736 -170.28299 5.79437 2.29568 -170.08747 632.21005
|
|
7315.0000 -175.61871 -169.31687 6.30184 2.28193 -170.32321 613.23542
|
|
7320.0000 -176.00398 -169.58076 6.42322 2.37038 -168.80654 679.77229
|
|
7325.0000 -176.20272 -169.30439 6.89833 2.34331 -169.27079 686.99754
|
|
7330.0000 -176.80875 -171.67610 5.13266 2.27957 -170.36372 654.53163
|
|
7335.0000 -176.19939 -170.18039 6.01901 2.25796 -170.73411 601.35441
|
|
7340.0000 -176.30675 -169.71920 6.58755 2.32930 -169.51091 661.60935
|
|
7345.0000 -175.80052 -170.88432 4.91621 2.31568 -169.74444 656.00758
|
|
7350.0000 -176.51645 -169.01815 7.49831 2.32601 -169.56743 660.50291
|
|
7355.0000 -176.25071 -169.62360 6.62711 2.32832 -169.52778 660.11834
|
|
7360.0000 -176.41780 -170.03049 6.38732 2.29759 -170.05467 643.91899
|
|
7365.0000 -176.44672 -170.63042 5.81630 2.25664 -170.75685 648.13120
|
|
7370.0000 -176.59822 -170.38981 6.20842 2.25756 -170.74098 633.53550
|
|
7375.0000 -176.36696 -170.57649 5.79046 2.28562 -170.25992 680.81952
|
|
7380.0000 -176.47367 -171.30251 5.17117 2.23427 -171.14032 609.90652
|
|
7385.0000 -177.55792 -172.01706 5.54086 2.21034 -171.55075 596.86345
|
|
7390.0000 -176.89394 -171.30543 5.58851 2.17672 -172.12717 569.39847
|
|
7395.0000 -175.70461 -170.23213 5.47247 2.27346 -170.46835 637.68137
|
|
7400.0000 -176.37203 -170.89685 5.47518 2.25061 -170.86023 624.52581
|
|
7405.0000 -176.77341 -171.57963 5.19378 2.21493 -171.47202 601.55827
|
|
7410.0000 -175.90235 -170.04721 5.85514 2.27605 -170.42393 638.55695
|
|
7415.0000 -175.61463 -169.67087 5.94377 2.29427 -170.11153 649.69567
|
|
7420.0000 -176.07348 -170.25368 5.81980 2.28421 -170.28402 669.16848
|
|
7425.0000 -176.67058 -171.52020 5.15038 2.30144 -169.98857 665.02269
|
|
7430.0000 -176.41727 -170.34563 6.07165 2.25788 -170.73551 600.06829
|
|
7435.0000 -177.08238 -171.11106 5.97131 2.26141 -170.67496 613.94153
|
|
7440.0000 -176.04136 -170.93952 5.10184 2.25801 -170.73330 632.94167
|
|
7445.0000 -176.10266 -170.21686 5.88580 2.25786 -170.73582 605.54575
|
|
7450.0000 -177.01905 -171.36131 5.65774 2.27669 -170.41298 641.52116
|
|
7455.0000 -176.70280 -171.67790 5.02489 2.20571 -171.63012 593.68569
|
|
7460.0000 -177.62318 -172.43104 5.19214 2.15461 -172.50634 552.40150
|
|
7465.0000 -176.57364 -171.98453 4.58910 2.16045 -172.40612 562.56272
|
|
7470.0000 -175.08034 -170.25116 4.82917 2.23812 -171.07435 616.62094
|
|
7475.0000 -176.09236 -169.90165 6.19072 2.30285 -169.96450 669.77936
|
|
7480.0000 -175.03350 -169.04566 5.98784 2.32725 -169.54615 679.13437
|
|
7485.0000 -174.95782 -168.88349 6.07433 2.32190 -169.63783 674.39192
|
|
7490.0000 -176.11814 -169.87974 6.23840 2.36247 -168.94221 692.77112
|
|
7495.0000 -175.74606 -170.19636 5.54970 2.30260 -169.96874 639.79120
|
|
7500.0000 -176.21962 -170.86560 5.35402 2.26312 -170.64573 622.95366
|
|
FREEZING PROCESS: loop number 31 T-loop= 609.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 609.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.60232 1.76250 0.24513
|
|
force_rgl> df(natom) -0.77880 -3.13208 -1.42052
|
|
7505.0000 -176.68922 -171.51208 5.17714 2.25950 -170.70774 620.81353
|
|
7510.0000 -176.30725 -170.03601 6.27124 2.26649 -170.58791 631.98724
|
|
7515.0000 -177.51086 -171.01965 6.49121 2.29817 -170.04469 666.17261
|
|
7520.0000 -176.80799 -171.96500 4.84299 2.20744 -171.60040 596.38204
|
|
7525.0000 -176.74062 -171.57318 5.16744 2.22384 -171.31916 592.41045
|
|
7530.0000 -176.68984 -170.35131 6.33853 2.28169 -170.32727 639.50556
|
|
7535.0000 -177.06332 -171.23761 5.82571 2.26225 -170.66058 610.59784
|
|
7540.0000 -176.64737 -170.45073 6.19664 2.23247 -171.17121 607.80785
|
|
7545.0000 -175.07373 -169.79156 5.28217 2.27985 -170.35883 645.07959
|
|
7550.0000 -175.84824 -169.34594 6.50230 2.33522 -169.40939 667.94569
|
|
7555.0000 -177.32433 -170.57038 6.75395 2.32925 -169.51185 678.83885
|
|
7560.0000 -176.80886 -170.42875 6.38011 2.24297 -170.99119 615.63317
|
|
7565.0000 -176.12318 -171.40009 4.72309 2.24856 -170.89540 598.24333
|
|
7570.0000 -176.09111 -171.35270 4.73842 2.19982 -171.73110 601.62554
|
|
7575.0000 -175.93579 -170.54766 5.38813 2.27186 -170.49588 625.36151
|
|
7580.0000 -176.86454 -171.20967 5.65486 2.25217 -170.83343 614.68182
|
|
7585.0000 -176.30848 -170.46909 5.83939 2.27562 -170.43139 618.17874
|
|
7590.0000 -175.67685 -170.10821 5.56865 2.30772 -169.88098 640.85893
|
|
7595.0000 -176.49714 -171.49309 5.00405 2.28930 -170.19688 655.38783
|
|
7600.0000 -177.77193 -171.89704 5.87489 2.19194 -171.86610 605.21734
|
|
7605.0000 -177.87132 -172.77683 5.09448 2.18268 -172.02489 574.45535
|
|
7610.0000 -176.75069 -171.72987 5.02082 2.15255 -172.54164 559.88768
|
|
7615.0000 -175.30157 -170.60232 4.69924 2.19475 -171.81808 594.89676
|
|
7620.0000 -176.54555 -171.13698 5.40857 2.26909 -170.54332 636.44769
|
|
7625.0000 -176.68088 -172.22469 4.45619 2.20686 -171.61044 589.47829
|
|
7630.0000 -177.93755 -172.88322 5.05433 2.15780 -172.45149 544.50827
|
|
7635.0000 -176.70912 -171.62013 5.08899 2.16467 -172.33377 572.30980
|
|
7640.0000 -176.86757 -171.30882 5.55875 2.21758 -171.42649 583.63411
|
|
7645.0000 -175.86408 -169.34986 6.51422 2.27359 -170.46621 632.06502
|
|
7650.0000 -176.71947 -170.46157 6.25790 2.30046 -170.00550 645.94296
|
|
7655.0000 -176.56234 -171.44927 5.11307 2.26403 -170.63003 651.78274
|
|
7660.0000 -176.83269 -170.40318 6.42952 2.23713 -171.09139 600.80902
|
|
7665.0000 -176.94254 -170.84283 6.09971 2.24328 -170.98596 617.91880
|
|
7670.0000 -175.91904 -169.23697 6.68207 2.28680 -170.23960 647.72232
|
|
7675.0000 -175.11542 -169.51147 5.60394 2.33819 -169.35856 641.33748
|
|
7680.0000 -176.03923 -169.95471 6.08452 2.32212 -169.63410 658.79376
|
|
7685.0000 -176.16123 -170.78515 5.37608 2.29030 -170.17974 645.87451
|
|
7690.0000 -176.20077 -170.89165 5.30912 2.24291 -170.99221 611.53048
|
|
7695.0000 -176.69054 -170.76157 5.92897 2.24949 -170.87947 614.76912
|
|
7700.0000 -176.21711 -170.30933 5.90778 2.26473 -170.61806 641.59727
|
|
7705.0000 -176.11592 -171.13034 4.98557 2.26077 -170.68602 621.57934
|
|
7710.0000 -175.91650 -169.86949 6.04702 2.26282 -170.65083 613.59756
|
|
7715.0000 -175.80425 -170.71799 5.08626 2.32059 -169.66024 653.79725
|
|
7720.0000 -175.81163 -169.12334 6.68829 2.32034 -169.66462 646.14231
|
|
7725.0000 -175.43480 -169.79936 5.63543 2.32346 -169.61110 666.21599
|
|
7730.0000 -175.91677 -169.83458 6.08220 2.31304 -169.78970 659.62786
|
|
7735.0000 -176.08516 -169.03271 7.05245 2.29469 -170.10439 658.41394
|
|
7740.0000 -176.68101 -171.33212 5.34888 2.30152 -169.98728 654.37008
|
|
7745.0000 -176.83923 -170.75048 6.08874 2.28197 -170.32253 620.30794
|
|
7750.0000 -175.41048 -169.90222 5.50826 2.25786 -170.73590 613.12778
|
|
FREEZING PROCESS: loop number 32 T-loop= 584.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 584.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.54232 -1.00938 3.28290
|
|
force_rgl> df(natom) 0.95149 -2.06910 2.53895
|
|
7755.0000 -176.66912 -171.11516 5.55396 2.23353 -171.15299 604.68736
|
|
7760.0000 -176.09223 -170.78387 5.30836 2.21113 -171.53722 561.52184
|
|
7765.0000 -176.17271 -171.65324 4.51947 2.21940 -171.39532 596.59117
|
|
7770.0000 -177.16849 -171.66193 5.50656 2.21217 -171.51923 580.39484
|
|
7775.0000 -177.53861 -172.23419 5.30441 2.18826 -171.92921 584.71342
|
|
7780.0000 -176.88022 -171.41273 5.46749 2.21636 -171.44747 614.71873
|
|
7785.0000 -177.38027 -171.64959 5.73068 2.23255 -171.16979 628.50938
|
|
7790.0000 -178.11434 -173.07712 5.03722 2.13244 -172.88641 538.09847
|
|
7795.0000 -177.07187 -171.73019 5.34168 2.15886 -172.43335 555.81682
|
|
7800.0000 -177.49412 -172.83345 4.66067 2.16968 -172.24785 574.51111
|
|
7805.0000 -177.59043 -172.61297 4.97746 2.11019 -173.26782 532.12258
|
|
7810.0000 -177.48375 -171.79800 5.68574 2.18642 -171.96086 555.34062
|
|
7815.0000 -175.62369 -171.00635 4.61734 2.23033 -171.20793 590.27046
|
|
7820.0000 -177.95731 -172.56860 5.38871 2.20111 -171.70889 566.34138
|
|
7825.0000 -176.95286 -171.41516 5.53769 2.14704 -172.63608 538.43150
|
|
7830.0000 -177.53844 -172.28375 5.25468 2.18683 -171.95382 584.06622
|
|
7835.0000 -177.59961 -173.11643 4.48318 2.15754 -172.45594 585.97408
|
|
7840.0000 -178.10623 -172.42971 5.67652 2.15818 -172.44497 596.61017
|
|
7845.0000 -177.92279 -172.05221 5.87058 2.15425 -172.51250 585.99224
|
|
7850.0000 -176.71738 -171.05808 5.65930 2.22617 -171.27923 631.15997
|
|
7855.0000 -175.61179 -170.92893 4.68286 2.25010 -170.86898 646.29011
|
|
7860.0000 -177.97403 -172.34684 5.62719 2.16130 -172.39152 581.01976
|
|
7865.0000 -177.41858 -172.19599 5.22259 2.17307 -172.18975 581.49509
|
|
7870.0000 -177.11263 -171.85690 5.25573 2.15695 -172.46617 564.49226
|
|
7875.0000 -177.34335 -170.79998 6.54337 2.20970 -171.56173 616.70354
|
|
7880.0000 -177.23976 -171.84634 5.39341 2.22793 -171.24912 634.46002
|
|
7885.0000 -177.58698 -172.98812 4.59885 2.15755 -172.45590 571.09391
|
|
7890.0000 -177.40398 -172.25476 5.14921 2.12782 -172.96554 545.30282
|
|
7895.0000 -176.85873 -171.87324 4.98549 2.21088 -171.54142 589.52619
|
|
7900.0000 -176.27840 -170.33450 5.94389 2.23448 -171.13685 586.10501
|
|
7905.0000 -175.70659 -170.01118 5.69542 2.29529 -170.09404 630.27700
|
|
7910.0000 -176.88175 -171.25779 5.62396 2.27311 -170.47445 617.58503
|
|
7915.0000 -176.58623 -171.57811 5.00813 2.21435 -171.48185 574.96692
|
|
7920.0000 -177.83736 -172.67547 5.16189 2.17828 -172.10043 563.02315
|
|
7925.0000 -177.49745 -172.85065 4.64680 2.13493 -172.84371 552.24341
|
|
7930.0000 -177.42785 -172.60027 4.82758 2.12689 -172.98154 545.52211
|
|
7935.0000 -176.25425 -170.77713 5.47713 2.18777 -171.93776 586.00568
|
|
7940.0000 -175.97985 -171.02749 4.95236 2.23923 -171.05527 609.39576
|
|
7945.0000 -176.74869 -172.27534 4.47335 2.21632 -171.44816 585.05985
|
|
7950.0000 -177.06319 -172.19288 4.87032 2.19679 -171.78300 586.47119
|
|
7955.0000 -177.05738 -172.02553 5.03185 2.18895 -171.91751 574.04230
|
|
7960.0000 -177.47034 -172.29635 5.17399 2.20358 -171.66661 584.43637
|
|
7965.0000 -177.29422 -173.04626 4.24797 2.14848 -172.61141 549.69603
|
|
7970.0000 -176.76278 -171.71257 5.05020 2.14839 -172.61283 552.03921
|
|
7975.0000 -176.45904 -171.01188 5.44716 2.19527 -171.80916 565.64862
|
|
7980.0000 -176.90058 -172.68891 4.21166 2.18177 -172.04057 567.44703
|
|
7985.0000 -177.57070 -172.35552 5.21518 2.16242 -172.37239 549.56451
|
|
7990.0000 -177.15993 -172.47948 4.68045 2.13013 -172.92604 553.45712
|
|
7995.0000 -177.83062 -172.30802 5.52260 2.14672 -172.64146 576.29811
|
|
8000.0000 -177.23852 -171.47860 5.75993 2.20609 -171.62354 596.83271
|
|
FREEZING PROCESS: loop number 33 T-loop= 559.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 559.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01950 2.12368 -2.63210
|
|
force_rgl> df(natom) 3.21999 -2.09354 2.88083
|
|
8005.0000 -178.81905 -172.46989 6.34916 2.15144 -172.56055 582.05129
|
|
8010.0000 -178.57558 -173.22864 5.34694 2.10597 -173.34017 577.14952
|
|
8015.0000 -178.24864 -172.23811 6.01053 2.15569 -172.48775 587.57528
|
|
8020.0000 -178.30091 -173.31797 4.98295 2.14868 -172.60790 590.74568
|
|
8025.0000 -178.41617 -172.78791 5.62826 2.13248 -172.88569 569.83241
|
|
8030.0000 -178.41743 -173.24166 5.17576 2.12555 -173.00460 567.63621
|
|
8035.0000 -177.94835 -173.22073 4.72762 2.09241 -173.57273 520.79226
|
|
8040.0000 -176.31403 -172.33580 3.97823 2.17819 -172.10192 595.64356
|
|
8045.0000 -178.90869 -172.71993 6.18875 2.15419 -172.51346 580.76344
|
|
8050.0000 -178.24886 -172.71028 5.53859 2.15327 -172.52926 590.60796
|
|
8055.0000 -178.25385 -173.32241 4.93144 2.09950 -173.45113 557.27224
|
|
8060.0000 -179.45145 -174.23258 5.21887 2.08837 -173.64204 535.04936
|
|
8065.0000 -178.24480 -173.21877 5.02603 2.07593 -173.85531 526.22591
|
|
8070.0000 -178.63099 -173.71585 4.91514 2.11069 -173.25937 546.58924
|
|
8075.0000 -178.47011 -173.70359 4.76652 2.08539 -173.69307 523.08453
|
|
8080.0000 -178.45606 -172.46822 5.98783 2.14449 -172.67984 573.93425
|
|
8085.0000 -177.41960 -172.25441 5.16519 2.19567 -171.80217 615.33796
|
|
8090.0000 -177.03240 -172.02155 5.01084 2.16779 -172.28029 580.68512
|
|
8095.0000 -176.51910 -171.59884 4.92025 2.21623 -171.44961 587.59457
|
|
8100.0000 -177.91084 -173.11753 4.79331 2.13392 -172.86104 520.56943
|
|
8105.0000 -177.65577 -172.97815 4.67762 2.12383 -173.03409 531.52184
|
|
8110.0000 -177.00416 -172.11352 4.89064 2.15912 -172.42887 558.88451
|
|
8115.0000 -176.78362 -171.31752 5.46610 2.22257 -171.34103 585.97547
|
|
8120.0000 -177.92246 -173.50785 4.41461 2.15937 -172.42465 538.71385
|
|
8125.0000 -177.63602 -172.79777 4.83824 2.11707 -173.14991 521.43249
|
|
8130.0000 -178.01530 -172.54952 5.46579 2.15376 -172.52083 541.77745
|
|
8135.0000 -177.80022 -172.90488 4.89534 2.15278 -172.53766 551.22791
|
|
8140.0000 -177.46098 -172.67868 4.78230 2.13206 -172.89288 540.40035
|
|
8145.0000 -178.60264 -173.67439 4.92824 2.13680 -172.81157 551.29803
|
|
8150.0000 -177.41325 -172.58752 4.82572 2.12327 -173.04358 548.99239
|
|
8155.0000 -178.00742 -172.94124 5.06618 2.13207 -172.89281 564.33263
|
|
8160.0000 -177.58134 -172.56723 5.01411 2.12956 -172.93579 550.48243
|
|
8165.0000 -177.46190 -172.45746 5.00444 2.15224 -172.54686 555.60591
|
|
8170.0000 -178.24827 -173.07838 5.16989 2.12759 -172.96958 532.12401
|
|
8175.0000 -178.69163 -173.43812 5.25351 2.13786 -172.79352 560.92431
|
|
8180.0000 -177.75356 -173.06078 4.69278 2.11243 -173.22949 532.84030
|
|
8185.0000 -178.21831 -173.02154 5.19678 2.13887 -172.77617 548.78588
|
|
8190.0000 -177.36866 -171.99085 5.37781 2.18073 -172.05841 584.19136
|
|
8195.0000 -177.11322 -171.40802 5.70520 2.18783 -171.93657 585.12361
|
|
8200.0000 -178.19856 -173.12136 5.07720 2.15711 -172.46345 549.31357
|
|
8205.0000 -177.92958 -172.60810 5.32148 2.10406 -173.37297 511.06395
|
|
8210.0000 -177.21676 -171.93473 5.28203 2.15968 -172.41934 569.69088
|
|
8215.0000 -177.96510 -172.25316 5.71194 2.17732 -172.11681 564.09430
|
|
8220.0000 -177.97176 -172.61752 5.35424 2.18748 -171.94269 574.77953
|
|
8225.0000 -177.85879 -172.41514 5.44365 2.17339 -172.18429 587.66105
|
|
8230.0000 -179.09514 -173.61689 5.47825 2.12042 -173.09242 565.57508
|
|
8235.0000 -178.73950 -173.77374 4.96575 2.08996 -173.61470 535.84209
|
|
8240.0000 -177.27108 -171.85277 5.41832 2.11749 -173.14271 548.34137
|
|
8245.0000 -176.28324 -170.94230 5.34094 2.20776 -171.59489 588.50676
|
|
8250.0000 -177.03041 -171.24845 5.78196 2.26885 -170.54748 642.92198
|
|
FREEZING PROCESS: loop number 34 T-loop= 534.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 534.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70045 -1.28214 -0.72687
|
|
force_rgl> df(natom) 1.19647 0.27892 2.31496
|
|
8255.0000 -177.43705 -170.61060 6.82645 2.23004 -171.21283 605.91873
|
|
8260.0000 -176.40460 -170.56449 5.84011 2.27535 -170.43604 650.38376
|
|
8265.0000 -177.00975 -172.09129 4.91846 2.21187 -171.52446 596.71475
|
|
8270.0000 -176.87524 -172.23940 4.63584 2.15939 -172.42424 531.09964
|
|
8275.0000 -176.65806 -171.76256 4.89550 2.17241 -172.20108 542.10229
|
|
8280.0000 -177.47286 -172.72241 4.75045 2.18091 -172.05522 555.72428
|
|
8285.0000 -178.03917 -173.22148 4.81769 2.12917 -172.94244 532.71884
|
|
8290.0000 -177.67008 -172.57777 5.09231 2.15831 -172.44276 548.89786
|
|
8295.0000 -177.91275 -172.48043 5.43232 2.13978 -172.76050 538.42168
|
|
8300.0000 -177.28798 -172.31255 4.97544 2.15775 -172.45239 563.70159
|
|
8305.0000 -177.41501 -173.05586 4.35914 2.13026 -172.92383 538.06274
|
|
8310.0000 -178.31567 -173.75702 4.55865 2.09590 -173.51284 506.01424
|
|
8315.0000 -176.77536 -172.47996 4.29541 2.10270 -173.39640 498.95178
|
|
8320.0000 -177.40693 -171.97356 5.43337 2.16911 -172.25760 545.65578
|
|
8325.0000 -177.93949 -173.03557 4.90392 2.12010 -173.09805 547.68003
|
|
8330.0000 -177.97858 -172.89475 5.08383 2.12063 -173.08896 508.98079
|
|
8335.0000 -178.17903 -172.84115 5.33788 2.14055 -172.74737 541.26357
|
|
8340.0000 -178.53359 -174.04579 4.48780 2.11063 -173.26043 502.21974
|
|
8345.0000 -177.66831 -172.71860 4.94971 2.10843 -173.29799 514.72681
|
|
8350.0000 -177.38811 -172.35289 5.03522 2.19176 -171.86927 586.91415
|
|
8355.0000 -176.09786 -171.06281 5.03505 2.20792 -171.59214 594.91681
|
|
8360.0000 -177.14608 -172.23552 4.91056 2.21618 -171.45051 610.07311
|
|
8365.0000 -177.78152 -173.15403 4.62750 2.12459 -173.02102 545.31011
|
|
8370.0000 -176.43035 -170.97468 5.45567 2.17294 -172.19204 557.25901
|
|
8375.0000 -177.56294 -172.07643 5.48651 2.18315 -172.01697 558.61627
|
|
8380.0000 -177.80834 -172.83881 4.96953 2.18458 -171.99241 576.58895
|
|
8385.0000 -177.56715 -172.76390 4.80325 2.13951 -172.76511 544.53545
|
|
8390.0000 -177.98028 -173.19988 4.78040 2.14217 -172.71951 548.08048
|
|
8395.0000 -178.06671 -173.89433 4.17238 2.07736 -173.83081 499.23999
|
|
8400.0000 -178.99258 -173.48289 5.50969 2.12193 -173.06662 548.23590
|
|
8405.0000 -178.73385 -174.19216 4.54168 2.07929 -173.79778 511.11775
|
|
8410.0000 -179.18910 -173.75338 5.43572 2.07235 -173.91673 500.64411
|
|
8415.0000 -178.71658 -173.65813 5.05845 2.08221 -173.74769 521.73465
|
|
8420.0000 -178.19307 -172.82423 5.36884 2.10130 -173.42037 525.53092
|
|
8425.0000 -177.61830 -172.31108 5.30722 2.14520 -172.66767 559.53062
|
|
8430.0000 -177.66930 -172.54180 5.12750 2.15022 -172.58156 544.81645
|
|
8435.0000 -178.47249 -174.11027 4.36221 2.12034 -173.09393 529.52301
|
|
8440.0000 -178.83653 -174.19108 4.64545 2.06144 -174.10379 500.30221
|
|
8445.0000 -178.91091 -174.37302 4.53789 2.07263 -173.91188 501.89288
|
|
8450.0000 -179.60640 -174.31110 5.29530 2.03775 -174.51000 478.21488
|
|
8455.0000 -179.25842 -174.01401 5.24441 2.10204 -173.40767 559.42574
|
|
8460.0000 -178.89336 -174.32419 4.56917 2.03690 -174.52453 522.80921
|
|
8465.0000 -179.15633 -174.81603 4.34030 2.02367 -174.75140 502.68869
|
|
8470.0000 -178.89278 -173.80519 5.08760 2.04914 -174.31470 505.88224
|
|
8475.0000 -178.87780 -172.86499 6.01280 2.10571 -173.34464 553.58356
|
|
8480.0000 -178.37934 -173.91081 4.46853 2.11486 -173.18785 564.81327
|
|
8485.0000 -178.98311 -173.24679 5.73632 2.10297 -173.39175 548.39927
|
|
8490.0000 -177.01352 -172.02714 4.98639 2.15919 -172.42766 564.93333
|
|
8495.0000 -179.27933 -173.90928 5.37004 2.12946 -172.93752 536.14431
|
|
8500.0000 -178.04219 -173.26813 4.77406 2.10727 -173.31792 571.04733
|
|
FREEZING PROCESS: loop number 35 T-loop= 509.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 509.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.17173 0.33695 -0.99700
|
|
force_rgl> df(natom) 2.08456 1.93996 -1.50859
|
|
8505.0000 -177.53082 -172.58371 4.94710 2.10530 -173.35179 559.42631
|
|
8510.0000 -178.64980 -173.01916 5.63064 2.14584 -172.65662 586.90906
|
|
8515.0000 -177.67575 -173.49156 4.18419 2.09021 -173.61050 533.07508
|
|
8520.0000 -179.52695 -173.98895 5.53800 2.08753 -173.65648 531.92402
|
|
8525.0000 -179.39392 -174.87476 4.51916 2.02665 -174.70032 488.64152
|
|
8530.0000 -178.65884 -174.58532 4.07352 2.02172 -174.78489 487.46720
|
|
8535.0000 -178.54675 -174.00934 4.53741 2.05130 -174.27768 517.86636
|
|
8540.0000 -178.69290 -173.97139 4.72151 2.07886 -173.80508 538.08980
|
|
8545.0000 -179.14214 -174.18556 4.95657 2.03589 -174.54195 505.74342
|
|
8550.0000 -179.23236 -174.37483 4.85752 2.01988 -174.81645 483.86323
|
|
8555.0000 -179.18390 -174.92329 4.26062 2.01956 -174.82179 501.56374
|
|
8560.0000 -180.03493 -175.80423 4.23070 1.99767 -175.19727 477.83485
|
|
8565.0000 -179.52901 -175.53157 3.99744 1.98681 -175.38347 450.33030
|
|
8570.0000 -178.97289 -174.78743 4.18545 2.00969 -174.99104 453.36883
|
|
8575.0000 -178.47154 -173.37168 5.09986 2.04329 -174.41491 510.35157
|
|
8580.0000 -178.35770 -173.44018 4.91752 2.13805 -172.79022 570.28373
|
|
8585.0000 -178.43825 -173.32460 5.11365 2.11975 -173.10391 549.88462
|
|
8590.0000 -178.93013 -173.89035 5.03977 2.09274 -173.56702 532.07618
|
|
8595.0000 -178.02619 -174.52497 3.50122 2.05548 -174.20594 491.52261
|
|
8600.0000 -178.74597 -174.46045 4.28552 2.06113 -174.10910 494.60235
|
|
8605.0000 -178.90462 -174.82720 4.07742 2.02899 -174.66026 465.91468
|
|
8610.0000 -178.12275 -173.29784 4.82491 2.05338 -174.24206 489.35542
|
|
8615.0000 -178.42557 -173.91134 4.51423 2.05818 -174.15962 481.20018
|
|
8620.0000 -177.79007 -172.23615 5.55392 2.10840 -173.29864 535.63464
|
|
8625.0000 -178.40700 -173.38785 5.01915 2.14796 -172.62025 565.19320
|
|
8630.0000 -178.09146 -173.73366 4.35780 2.10045 -173.43495 518.41241
|
|
8635.0000 -178.45067 -173.30183 5.14884 2.07535 -173.86535 517.47923
|
|
8640.0000 -177.42848 -172.68050 4.74799 2.12527 -173.00933 548.36856
|
|
8645.0000 -177.90301 -173.24911 4.65390 2.13130 -172.90597 541.79653
|
|
8650.0000 -176.71850 -172.48772 4.23078 2.13755 -172.79871 519.29805
|
|
8655.0000 -177.93917 -173.70502 4.23415 2.10532 -173.35134 496.77796
|
|
8660.0000 -177.87625 -172.97562 4.90062 2.09306 -173.56156 501.01611
|
|
8665.0000 -177.44360 -172.76978 4.67382 2.14546 -172.66308 547.38506
|
|
8670.0000 -178.14762 -172.97144 5.17618 2.14035 -172.75081 542.76501
|
|
8675.0000 -178.47520 -173.71549 4.75971 2.09783 -173.47981 515.44352
|
|
8680.0000 -177.55190 -173.62725 3.92465 2.09045 -173.60644 520.53724
|
|
8685.0000 -177.45742 -172.13059 5.32683 2.10062 -173.43205 503.77010
|
|
8690.0000 -177.55363 -172.53768 5.01595 2.17944 -172.08049 583.16081
|
|
8695.0000 -177.96471 -172.74577 5.21894 2.14046 -172.74890 560.31641
|
|
8700.0000 -178.61661 -173.22865 5.38796 2.11743 -173.14373 548.54209
|
|
8705.0000 -178.71151 -174.29381 4.41770 2.09075 -173.60114 531.74594
|
|
8710.0000 -178.33414 -174.35775 3.97639 2.01242 -174.94427 472.17647
|
|
8715.0000 -178.76832 -174.56638 4.20194 2.03243 -174.60126 497.82019
|
|
8720.0000 -178.71484 -173.58157 5.13328 2.09295 -173.56342 545.78274
|
|
8725.0000 -179.27465 -173.98253 5.29212 2.07934 -173.79683 539.59953
|
|
8730.0000 -178.61598 -173.09088 5.52511 2.10396 -173.37480 543.69624
|
|
8735.0000 -178.49287 -173.96228 4.53060 2.13250 -172.88531 552.52029
|
|
8740.0000 -178.75492 -174.41064 4.34429 2.07176 -173.92680 521.98955
|
|
8745.0000 -179.10881 -174.11950 4.98931 2.02930 -174.65481 490.84151
|
|
8750.0000 -177.49312 -173.33710 4.15602 2.08318 -173.73098 531.80923
|
|
FREEZING PROCESS: loop number 36 T-loop= 484.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 484.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20906 -1.54301 -0.86257
|
|
force_rgl> df(natom) 6.72144 3.90505 0.07741
|
|
8755.0000 -179.89274 -175.31547 4.57727 2.04358 -174.40996 495.09096
|
|
8760.0000 -179.50243 -174.98609 4.51633 2.00116 -175.13730 469.12122
|
|
8765.0000 -179.06503 -174.60848 4.45655 2.03059 -174.63267 481.62069
|
|
8770.0000 -179.52637 -174.56679 4.95957 2.01921 -174.82794 473.99626
|
|
8775.0000 -179.95260 -174.96856 4.98404 2.03890 -174.49027 519.11023
|
|
8780.0000 -179.83269 -174.70896 5.12373 2.02086 -174.79960 506.89187
|
|
8785.0000 -180.45437 -175.40433 5.05004 1.99023 -175.32480 490.69421
|
|
8790.0000 -179.55447 -175.50812 4.04635 1.99129 -175.30654 469.79746
|
|
8795.0000 -178.46452 -173.78272 4.68180 2.02916 -174.65732 490.27642
|
|
8800.0000 -179.17752 -174.63155 4.54597 2.04583 -174.37149 496.15211
|
|
8805.0000 -178.90012 -174.18833 4.71180 2.02916 -174.65730 475.82766
|
|
8810.0000 -178.40299 -173.86686 4.53613 2.07656 -173.84459 515.45179
|
|
8815.0000 -178.58476 -174.53229 4.05247 2.06095 -174.11210 507.60756
|
|
8820.0000 -178.73294 -174.69479 4.03816 2.02732 -174.68879 481.79138
|
|
8825.0000 -178.56804 -174.19214 4.37590 2.03380 -174.57769 479.45098
|
|
8830.0000 -179.07093 -174.95044 4.12048 2.01939 -174.82484 458.90442
|
|
8835.0000 -179.03095 -174.36196 4.66899 2.05642 -174.18983 490.48316
|
|
8840.0000 -178.42009 -173.73722 4.68287 2.06585 -174.02814 498.49360
|
|
8845.0000 -177.80909 -172.39072 5.41837 2.11662 -173.15773 537.98528
|
|
8850.0000 -178.76438 -173.90857 4.85581 2.12471 -173.01892 532.02015
|
|
8855.0000 -178.05235 -173.54959 4.50276 2.09080 -173.60036 517.46056
|
|
8860.0000 -179.74951 -175.78243 3.96708 2.00776 -175.02422 454.73803
|
|
8865.0000 -178.67446 -174.06661 4.60785 2.01954 -174.82217 463.26648
|
|
8870.0000 -179.23540 -174.80513 4.43027 2.04100 -174.45420 493.53253
|
|
8875.0000 -178.56099 -173.78404 4.77695 2.06448 -174.05164 502.88866
|
|
8880.0000 -178.75960 -173.92908 4.83051 2.04950 -174.30846 506.32579
|
|
8885.0000 -178.99328 -174.11202 4.88126 2.06168 -174.09969 501.29654
|
|
8890.0000 -179.27951 -176.20858 3.07093 1.99864 -175.18057 445.62652
|
|
8895.0000 -179.35546 -175.09380 4.26166 1.97724 -175.54758 438.84270
|
|
8900.0000 -179.42321 -174.47702 4.94619 2.01499 -174.90022 469.66534
|
|
8905.0000 -178.46410 -174.11903 4.34507 2.04162 -174.44354 505.24845
|
|
8910.0000 -179.55342 -175.74009 3.81333 2.03282 -174.59450 496.26765
|
|
8915.0000 -179.20102 -174.45046 4.75056 1.99999 -175.15742 478.36177
|
|
8920.0000 -178.58773 -174.40865 4.17908 2.04637 -174.36221 503.86940
|
|
8925.0000 -178.90453 -173.59213 5.31241 2.04382 -174.40597 487.30303
|
|
8930.0000 -178.80116 -174.94146 3.85970 2.04982 -174.30299 484.48339
|
|
8935.0000 -177.98553 -173.32555 4.65999 2.04448 -174.39460 496.30958
|
|
8940.0000 -178.56961 -173.50616 5.06346 2.11082 -173.25710 553.44624
|
|
8945.0000 -178.14966 -173.31908 4.83059 2.12031 -173.09445 555.50105
|
|
8950.0000 -178.64357 -174.16692 4.47665 2.06007 -174.12730 513.28359
|
|
8955.0000 -178.51381 -174.61322 3.90059 2.00405 -175.08782 467.14269
|
|
8960.0000 -178.51524 -173.18014 5.33510 2.07954 -173.79339 507.75884
|
|
8965.0000 -177.73724 -173.21614 4.52109 2.10364 -173.38012 512.30275
|
|
8970.0000 -179.25842 -174.92692 4.33150 2.06905 -173.97337 488.08901
|
|
8975.0000 -178.91689 -174.75267 4.16422 1.99337 -175.27095 432.61652
|
|
8980.0000 -178.88140 -174.29134 4.59006 2.04811 -174.33228 483.30788
|
|
8985.0000 -177.01479 -173.31355 3.70125 2.08438 -173.71040 491.26649
|
|
8990.0000 -178.98270 -175.11080 3.87189 2.06981 -173.96025 481.43666
|
|
8995.0000 -179.13891 -174.54358 4.59533 2.02371 -174.75075 456.05139
|
|
9000.0000 -179.30463 -174.29543 5.00920 2.03414 -174.57185 481.15668
|
|
FREEZING PROCESS: loop number 37 T-loop= 459.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 459.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.44979 0.15777 0.30106
|
|
force_rgl> df(natom) -1.67207 0.85137 -3.01242
|
|
9005.0000 -180.16148 -175.26031 4.90117 2.01769 -174.85386 490.24599
|
|
9010.0000 -180.69324 -176.02868 4.66456 1.95743 -175.88724 442.62322
|
|
9015.0000 -179.85016 -175.91635 3.93381 1.93983 -176.18889 437.51916
|
|
9020.0000 -180.16231 -176.26240 3.89991 1.93030 -176.35231 432.37891
|
|
9025.0000 -180.62167 -176.85747 3.76420 1.90413 -176.80101 399.47632
|
|
9030.0000 -180.03635 -175.90466 4.13170 1.94047 -176.17799 426.78333
|
|
9035.0000 -179.70658 -175.30877 4.39782 1.96858 -175.69592 448.28695
|
|
9040.0000 -180.05022 -175.98060 4.06962 1.96498 -175.75773 442.31885
|
|
9045.0000 -180.17851 -176.28683 3.89168 1.94822 -176.04502 434.32377
|
|
9050.0000 -180.53810 -176.42394 4.11416 1.91311 -176.64715 403.68183
|
|
9055.0000 -180.41858 -176.17746 4.24112 1.91951 -176.53730 417.80304
|
|
9060.0000 -178.99600 -175.09302 3.90298 1.97512 -175.58387 465.24283
|
|
9065.0000 -180.55454 -176.48336 4.07118 1.95242 -175.97314 438.10194
|
|
9070.0000 -180.02304 -176.05784 3.96519 1.94467 -176.10601 427.38722
|
|
9075.0000 -179.97857 -175.39825 4.58032 1.97357 -175.61040 459.01876
|
|
9080.0000 -179.39850 -174.94238 4.45612 2.01951 -174.82278 478.05294
|
|
9085.0000 -178.97105 -174.37047 4.60059 2.04448 -174.39467 490.56132
|
|
9090.0000 -179.82341 -174.97064 4.85277 1.98844 -175.35553 466.26819
|
|
9095.0000 -179.18416 -175.23877 3.94539 2.00120 -175.13664 483.30085
|
|
9100.0000 -178.80740 -174.01137 4.79603 2.01975 -174.81868 471.87749
|
|
9105.0000 -177.96424 -173.69609 4.26815 2.08941 -173.62426 514.03723
|
|
9110.0000 -179.78201 -174.89308 4.88893 2.04537 -174.37924 493.54580
|
|
9115.0000 -180.05637 -175.61516 4.44121 1.99740 -175.20192 475.76522
|
|
9120.0000 -180.23310 -175.98430 4.24880 1.94686 -176.06843 451.63166
|
|
9125.0000 -181.02613 -176.74437 4.28177 1.91959 -176.53607 440.69975
|
|
9130.0000 -181.07477 -176.65865 4.41612 1.90257 -176.82785 424.71282
|
|
9135.0000 -179.97275 -176.51964 3.45312 1.90466 -176.79198 425.53516
|
|
9140.0000 -181.07400 -177.30271 3.77129 1.89437 -176.96840 417.64602
|
|
9145.0000 -180.28056 -176.17933 4.10123 1.89600 -176.94054 421.68252
|
|
9150.0000 -180.75622 -176.31164 4.44458 1.93331 -176.30078 454.86287
|
|
9155.0000 -179.99755 -176.01543 3.98211 1.91340 -176.64216 422.26499
|
|
9160.0000 -179.54997 -175.38199 4.16798 1.95834 -175.87157 443.21753
|
|
9165.0000 -179.86905 -175.49304 4.37601 1.96245 -175.80102 450.57098
|
|
9170.0000 -179.78962 -175.12217 4.66745 1.96054 -175.83387 458.55054
|
|
9175.0000 -180.38721 -175.94111 4.44610 1.98523 -175.41057 479.01674
|
|
9180.0000 -179.74468 -175.84038 3.90430 1.94715 -176.06348 446.99627
|
|
9185.0000 -180.08130 -175.75477 4.32653 1.95490 -175.93063 463.04700
|
|
9190.0000 -180.49794 -176.05655 4.44138 1.94820 -176.04546 446.33367
|
|
9195.0000 -180.64107 -176.40253 4.23854 1.92407 -176.45920 434.80442
|
|
9200.0000 -179.88820 -176.05923 3.82897 1.94219 -176.14850 439.97677
|
|
9205.0000 -179.47405 -175.63149 3.84256 1.98043 -175.49290 470.07646
|
|
9210.0000 -179.75856 -175.60367 4.15489 1.98094 -175.48415 464.10216
|
|
9215.0000 -180.28333 -176.04456 4.23878 1.95015 -176.01206 437.08429
|
|
9220.0000 -180.58427 -176.08537 4.49890 1.92458 -176.45040 429.86879
|
|
9225.0000 -180.35020 -176.48674 3.86345 1.94646 -176.07528 438.57180
|
|
9230.0000 -180.09597 -176.07080 4.02517 1.93371 -176.29389 426.82291
|
|
9235.0000 -178.83728 -174.89918 3.93811 1.97069 -175.65990 460.68269
|
|
9240.0000 -179.97207 -175.79447 4.17760 1.96038 -175.83659 463.43978
|
|
9245.0000 -180.41995 -176.48000 3.93996 1.93820 -176.21686 445.06497
|
|
9250.0000 -180.49514 -176.08239 4.41275 1.96262 -175.79824 459.73989
|
|
FREEZING PROCESS: loop number 38 T-loop= 434.00000000000000
|
|
main_MD> interactions number 38 at Temperature= 434.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.27407 1.23399 0.15921
|
|
force_rgl> df(natom) 0.09475 2.22379 0.91067
|
|
9255.0000 -179.71378 -175.46943 4.24435 1.92908 -176.37323 434.05352
|
|
9260.0000 -180.28434 -176.19195 4.09239 1.95985 -175.84570 446.97626
|
|
9265.0000 -180.35859 -176.64809 3.71050 1.91716 -176.57763 415.97694
|
|
9270.0000 -180.51150 -176.30072 4.21078 1.92733 -176.40325 426.30773
|
|
9275.0000 -180.45281 -176.46485 3.98796 1.92984 -176.36022 425.39725
|
|
9280.0000 -180.40381 -176.65864 3.74517 1.93092 -176.34168 424.36652
|
|
9285.0000 -180.46435 -176.39384 4.07051 1.90776 -176.73879 417.94551
|
|
9290.0000 -180.52704 -176.11186 4.41518 1.93405 -176.28807 434.10825
|
|
9295.0000 -180.16051 -176.02696 4.13355 1.92814 -176.38941 433.95469
|
|
9300.0000 -180.51301 -176.26685 4.24616 1.92741 -176.40198 431.03205
|
|
9305.0000 -180.34999 -176.31726 4.03273 1.91643 -176.59011 415.74879
|
|
9310.0000 -179.53250 -175.59469 3.93781 1.95347 -175.95505 452.51878
|
|
9315.0000 -180.21174 -176.17711 4.03464 1.95172 -175.98512 456.01383
|
|
9320.0000 -181.00280 -177.47996 3.52284 1.89500 -176.95764 406.96711
|
|
9325.0000 -180.43800 -177.15380 3.28420 1.88056 -177.20518 392.20632
|
|
9330.0000 -179.91437 -175.84369 4.07068 1.92309 -176.47604 425.63369
|
|
9335.0000 -179.46997 -175.42632 4.04365 1.97718 -175.54859 463.67391
|
|
9340.0000 -179.99883 -176.03187 3.96696 1.95369 -175.95124 453.15595
|
|
9345.0000 -180.21704 -175.71525 4.50179 1.96902 -175.68841 465.17406
|
|
9350.0000 -180.31472 -176.38890 3.92582 1.94855 -176.03942 448.19001
|
|
9355.0000 -179.87107 -176.11215 3.75892 1.93990 -176.18779 437.11377
|
|
9360.0000 -180.45948 -175.84434 4.61514 1.97512 -175.58394 474.20056
|
|
9365.0000 -180.94513 -176.86244 4.08269 1.93083 -176.34319 427.93068
|
|
9370.0000 -179.51493 -176.14430 3.37063 1.91171 -176.67115 411.81196
|
|
9375.0000 -179.47648 -175.72159 3.75489 1.94217 -176.14891 434.14410
|
|
9380.0000 -179.85231 -175.71504 4.13727 1.95554 -175.91959 441.56406
|
|
9385.0000 -180.06366 -176.46334 3.60032 1.94668 -176.07149 433.41531
|
|
9390.0000 -179.37206 -175.27302 4.09903 1.96488 -175.75952 450.82518
|
|
9395.0000 -180.76420 -176.45179 4.31241 1.96176 -175.81289 448.37057
|
|
9400.0000 -179.13333 -175.40881 3.72452 1.95003 -176.01409 434.97103
|
|
9405.0000 -179.79153 -174.73884 5.05269 2.00590 -175.05603 467.75345
|
|
9410.0000 -180.25291 -175.86665 4.38626 1.97247 -175.62933 454.38965
|
|
9415.0000 -180.46307 -175.95036 4.51270 1.93072 -176.34522 425.51987
|
|
9420.0000 -180.54417 -176.71371 3.83045 1.94252 -176.14289 439.58807
|
|
9425.0000 -180.48896 -177.13016 3.35880 1.91823 -176.55929 417.62278
|
|
9430.0000 -180.50777 -176.14995 4.35783 1.91137 -176.67687 404.50892
|
|
9435.0000 -179.92730 -175.38314 4.54416 1.97513 -175.58360 474.35492
|
|
9440.0000 -180.10709 -175.74432 4.36277 1.97457 -175.59336 471.15688
|
|
9445.0000 -180.01087 -176.55535 3.45552 1.94706 -176.06496 450.35360
|
|
9450.0000 -180.65590 -177.02350 3.63240 1.93381 -176.29212 432.62719
|
|
9455.0000 -180.42593 -176.76715 3.65878 1.93228 -176.31834 430.65559
|
|
9460.0000 -180.36549 -175.87734 4.48814 1.93563 -176.26097 435.91843
|
|
9465.0000 -180.14895 -176.60014 3.54881 1.94872 -176.03649 438.90456
|
|
9470.0000 -180.09996 -176.20541 3.89455 1.92083 -176.51481 420.88436
|
|
9475.0000 -178.82323 -175.59057 3.23266 1.96202 -175.80849 448.89569
|
|
9480.0000 -179.68021 -175.17143 4.50878 1.99359 -175.26716 466.07884
|
|
9485.0000 -180.72399 -176.28970 4.43429 1.98337 -175.44235 461.66156
|
|
9490.0000 -180.12252 -175.45525 4.66727 1.97369 -175.60838 460.65886
|
|
9495.0000 -180.74682 -176.64190 4.10492 1.93174 -176.32771 434.80844
|
|
9500.0000 -180.83017 -176.82787 4.00230 1.92062 -176.51826 415.22461
|
|
FREEZING PROCESS: loop number 39 T-loop= 409.00000000000000
|
|
main_MD> interactions number 39 at Temperature= 409.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.71433 0.31954 1.69510
|
|
force_rgl> df(natom) 0.03493 2.54758 1.37124
|
|
9505.0000 -180.64921 -176.66890 3.98031 1.90712 -176.74977 409.22524
|
|
9510.0000 -179.91397 -175.68346 4.23051 1.92875 -176.37898 421.45135
|
|
9515.0000 -180.76874 -176.74425 4.02449 1.95365 -175.95192 449.65867
|
|
9520.0000 -180.91656 -177.72846 3.18810 1.89564 -176.94657 406.71815
|
|
9525.0000 -180.93040 -177.29134 3.63906 1.86857 -177.41088 376.53277
|
|
9530.0000 -180.01903 -176.07896 3.94007 1.89825 -176.90192 406.46479
|
|
9535.0000 -180.05890 -176.03756 4.02134 1.92769 -176.39719 427.06675
|
|
9540.0000 -180.81435 -176.86070 3.95365 1.94609 -176.08155 434.76681
|
|
9545.0000 -180.47452 -177.34239 3.13214 1.88486 -177.13149 385.16596
|
|
9550.0000 -180.77148 -177.38962 3.38187 1.89759 -176.91316 403.58935
|
|
9555.0000 -180.26089 -176.54111 3.71977 1.93889 -176.20510 434.18635
|
|
9560.0000 -179.94508 -176.72341 3.22167 1.89997 -176.87233 407.01066
|
|
9565.0000 -180.77330 -176.92514 3.84816 1.88833 -177.07194 395.91160
|
|
9570.0000 -179.80601 -176.18446 3.62155 1.91278 -176.65281 415.03307
|
|
9575.0000 -180.17020 -176.31853 3.85166 1.92749 -176.40053 423.34315
|
|
9580.0000 -180.25475 -176.68169 3.57306 1.92858 -176.38189 415.63737
|
|
9585.0000 -180.91497 -176.99896 3.91602 1.90960 -176.70737 408.56126
|
|
9590.0000 -180.47800 -176.27686 4.20114 1.91436 -176.62566 411.98701
|
|
9595.0000 -180.42871 -176.53856 3.89015 1.91162 -176.67261 407.24112
|
|
9600.0000 -180.56924 -177.15973 3.40951 1.91851 -176.55456 415.56207
|
|
9605.0000 -180.48345 -177.04490 3.43855 1.87797 -177.24964 382.10045
|
|
9610.0000 -180.28441 -176.88041 3.40399 1.88754 -177.08550 391.85541
|
|
9615.0000 -180.83896 -176.82008 4.01888 1.89055 -177.03389 391.53572
|
|
9620.0000 -180.75110 -176.83061 3.92049 1.89593 -176.94169 404.04667
|
|
9625.0000 -180.83770 -176.66430 4.17340 1.91370 -176.63696 420.32875
|
|
9630.0000 -180.83082 -176.28285 4.54797 1.93202 -176.32286 429.62082
|
|
9635.0000 -180.23652 -176.40345 3.83307 1.92864 -176.38087 428.49616
|
|
9640.0000 -179.98252 -176.37102 3.61150 1.92489 -176.44509 412.92621
|
|
9645.0000 -180.39279 -176.41940 3.97339 1.90722 -176.74817 400.03226
|
|
9650.0000 -180.57905 -177.20692 3.37213 1.92578 -176.42982 420.94957
|
|
9655.0000 -179.89826 -175.62033 4.27793 1.93485 -176.27430 432.73246
|
|
9660.0000 -179.89404 -175.90053 3.99351 1.94909 -176.03018 440.98566
|
|
9665.0000 -179.48174 -175.28022 4.20152 1.96082 -175.82905 433.68884
|
|
9670.0000 -179.69108 -175.96115 3.72993 1.97667 -175.55720 457.13665
|
|
9675.0000 -180.65415 -176.92064 3.73351 1.93246 -176.31527 419.06977
|
|
9680.0000 -179.87224 -176.37109 3.50115 1.92510 -176.44148 410.32303
|
|
9685.0000 -180.30409 -176.33276 3.97134 1.91681 -176.58374 403.95890
|
|
9690.0000 -180.14388 -176.38690 3.75698 1.92909 -176.37311 422.44651
|
|
9695.0000 -180.35222 -176.48506 3.86716 1.93497 -176.27221 434.30552
|
|
9700.0000 -180.35408 -177.01594 3.33814 1.92081 -176.51505 418.90530
|
|
9705.0000 -180.63724 -177.17188 3.46537 1.89127 -177.02151 393.55753
|
|
9710.0000 -180.47615 -176.90697 3.56918 1.91441 -176.62487 414.94531
|
|
9715.0000 -179.99635 -176.64038 3.35597 1.87551 -177.29177 377.04772
|
|
9720.0000 -181.05754 -177.13421 3.92333 1.89431 -176.96954 402.16758
|
|
9725.0000 -180.71851 -177.32207 3.39644 1.85112 -177.70997 366.45746
|
|
9730.0000 -180.86356 -177.09996 3.76360 1.88723 -177.09092 400.05268
|
|
9735.0000 -181.10294 -177.50561 3.59733 1.88805 -177.07684 404.57368
|
|
9740.0000 -181.27792 -177.16090 4.11703 1.88547 -177.12101 405.84360
|
|
9745.0000 -180.66986 -177.88917 2.78069 1.87510 -177.29883 392.02546
|
|
9750.0000 -180.69073 -176.79239 3.89834 1.89685 -176.92585 407.37331
|
|
FREEZING PROCESS: loop number 40 T-loop= 384.00000000000000
|
|
main_MD> interactions number 40 at Temperature= 384.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.81592 1.98213 1.84210
|
|
force_rgl> df(natom) 0.95872 -1.69096 0.69391
|
|
9755.0000 -180.78995 -176.78675 4.00320 1.87929 -177.22697 391.83608
|
|
9760.0000 -180.69316 -176.78144 3.91171 1.94643 -176.07585 434.27048
|
|
9765.0000 -180.54448 -176.57693 3.96755 1.90882 -176.72071 408.27978
|
|
9770.0000 -180.15931 -176.39368 3.76563 1.90157 -176.84494 406.49386
|
|
9775.0000 -181.37728 -177.93106 3.44623 1.88111 -177.19576 391.98811
|
|
9780.0000 -181.26565 -178.24461 3.02104 1.85673 -177.61383 371.73356
|
|
9785.0000 -181.06958 -177.33036 3.73922 1.86223 -177.51958 384.11331
|
|
9790.0000 -181.71185 -178.22149 3.49037 1.86958 -177.39350 405.01140
|
|
9795.0000 -182.11013 -178.40731 3.70281 1.81663 -178.30143 367.83823
|
|
9800.0000 -181.66324 -177.97901 3.68423 1.80688 -178.46856 361.81775
|
|
9805.0000 -181.48689 -178.07850 3.40839 1.82367 -178.18062 378.17897
|
|
9810.0000 -181.75987 -178.10210 3.65777 1.82027 -178.23893 373.71295
|
|
9815.0000 -181.75092 -178.58553 3.16539 1.81279 -178.36722 369.03108
|
|
9820.0000 -181.68767 -178.29761 3.39006 1.78964 -178.76413 345.27296
|
|
9825.0000 -181.62039 -178.09472 3.52567 1.83164 -178.04396 379.30369
|
|
9830.0000 -180.78443 -177.37557 3.40887 1.84936 -177.74022 395.05330
|
|
9835.0000 -181.42560 -177.92051 3.50509 1.86898 -177.40371 415.20463
|
|
9840.0000 -181.23687 -177.93689 3.29998 1.84291 -177.85086 375.52786
|
|
9845.0000 -181.63804 -178.10345 3.53459 1.84069 -177.88890 369.76589
|
|
9850.0000 -181.39353 -178.30533 3.08821 1.82681 -178.12686 369.47144
|
|
9855.0000 -181.64518 -177.73376 3.91142 1.82900 -178.08934 378.82563
|
|
9860.0000 -181.34651 -177.77053 3.57598 1.86487 -177.47416 411.82901
|
|
9865.0000 -181.23725 -178.00899 3.22826 1.84287 -177.85139 390.97336
|
|
9870.0000 -181.60647 -178.05810 3.54838 1.83479 -177.98999 381.79553
|
|
9875.0000 -181.15628 -177.78733 3.36894 1.84280 -177.85261 391.98557
|
|
9880.0000 -181.37662 -177.82705 3.54957 1.85409 -177.65913 399.85996
|
|
9885.0000 -181.31480 -177.57032 3.74448 1.84094 -177.88464 389.44147
|
|
9890.0000 -181.71129 -177.83244 3.87885 1.86124 -177.53643 408.03989
|
|
9895.0000 -181.10801 -177.89472 3.21329 1.85318 -177.67472 401.25022
|
|
9900.0000 -180.87421 -177.12336 3.75085 1.86327 -177.50170 406.91525
|
|
9905.0000 -181.37181 -178.21849 3.15332 1.85131 -177.70671 397.47410
|
|
9910.0000 -182.02251 -178.15024 3.87227 1.82730 -178.11847 374.04343
|
|
9915.0000 -181.31239 -178.42375 2.88864 1.82961 -178.07884 378.82697
|
|
9920.0000 -181.22572 -178.28096 2.94476 1.83672 -177.95692 376.56679
|
|
9925.0000 -180.98359 -177.67062 3.31297 1.84862 -177.75294 396.28152
|
|
9930.0000 -181.80562 -178.34838 3.45724 1.83135 -178.04904 382.64763
|
|
9935.0000 -181.53223 -177.98980 3.54243 1.82108 -178.22512 373.00605
|
|
9940.0000 -180.96062 -177.24245 3.71817 1.84997 -177.72977 401.17624
|
|
9945.0000 -181.90401 -178.40402 3.49999 1.84539 -177.80827 396.87685
|
|
9950.0000 -181.69358 -178.35813 3.33545 1.81006 -178.41405 362.79729
|
|
9955.0000 -181.28621 -177.77749 3.50872 1.88365 -177.15218 424.36075
|
|
9960.0000 -181.82224 -178.38711 3.43513 1.81604 -178.31150 366.18087
|
|
9965.0000 -181.09270 -177.52712 3.56558 1.83686 -177.95451 383.77637
|
|
9970.0000 -181.33232 -177.90665 3.42567 1.86722 -177.43396 408.79392
|
|
9975.0000 -182.02868 -178.49069 3.53799 1.82168 -178.21481 373.17581
|
|
9980.0000 -181.43300 -177.80250 3.63049 1.81805 -178.27704 369.20907
|
|
9985.0000 -180.98237 -177.84761 3.13475 1.85085 -177.71465 397.34065
|
|
9990.0000 -182.02146 -178.37044 3.65101 1.81581 -178.31551 370.29770
|
|
9995.0000 -181.47386 -178.24044 3.23343 1.81012 -178.41298 365.49595
|
|
10000.0000 -181.44499 -178.23424 3.21075 1.83523 -177.98253 384.11568
|
|
FREEZING PROCESS: loop number 41 T-loop= 359.00000000000000
|
|
main_MD> interactions number 41 at Temperature= 359.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.77811 -0.19800 -1.67596
|
|
force_rgl> df(natom) -0.07414 0.87977 -1.46275
|
|
10005.0000 -181.66052 -178.69841 2.96211 1.82293 -178.19344 373.66393
|
|
10010.0000 -181.00704 -177.34942 3.65762 1.81977 -178.24762 370.81929
|
|
10015.0000 -182.06982 -178.31046 3.75936 1.82541 -178.15089 375.71154
|
|
10020.0000 -181.81016 -178.50653 3.30362 1.80247 -178.54410 357.65440
|
|
10025.0000 -181.90776 -178.22300 3.68476 1.81066 -178.40383 365.65099
|
|
10030.0000 -182.34362 -178.97966 3.36395 1.78958 -178.76527 346.05641
|
|
10035.0000 -181.34033 -178.48889 2.85145 1.79920 -178.60024 351.51858
|
|
10040.0000 -182.05803 -178.71253 3.34550 1.79359 -178.69636 349.55758
|
|
10045.0000 -182.65194 -179.40481 3.24713 1.75962 -179.27893 318.63168
|
|
10050.0000 -181.61346 -178.12441 3.48905 1.78424 -178.85670 338.99353
|
|
10055.0000 -181.20155 -177.81293 3.38862 1.84807 -177.76238 395.16871
|
|
10060.0000 -181.67999 -178.18445 3.49555 1.82459 -178.16486 373.69307
|
|
10065.0000 -182.11167 -178.35617 3.75550 1.82131 -178.22111 376.12954
|
|
10070.0000 -181.71310 -178.27195 3.44115 1.81224 -178.37669 363.18579
|
|
10075.0000 -181.54040 -177.58732 3.95308 1.82690 -178.12524 371.89305
|
|
10080.0000 -181.68758 -178.80062 2.88696 1.81221 -178.37720 366.37658
|
|
10085.0000 -181.93072 -179.09354 2.83718 1.77696 -178.98154 331.87420
|
|
10090.0000 -181.95357 -179.07039 2.88318 1.78871 -178.78013 345.25130
|
|
10095.0000 -182.33486 -179.69767 2.63719 1.74573 -179.51705 308.53493
|
|
10100.0000 -182.31394 -178.70043 3.61351 1.75785 -179.30921 318.81666
|
|
10105.0000 -181.92988 -178.51743 3.41245 1.80143 -178.56198 355.73317
|
|
10110.0000 -182.01731 -179.11393 2.90338 1.78032 -178.92404 336.24301
|
|
10115.0000 -181.73258 -178.73518 2.99740 1.76918 -179.11506 327.99281
|
|
10120.0000 -181.87387 -179.34196 2.53191 1.77605 -178.99725 332.85021
|
|
10125.0000 -181.71591 -178.42141 3.29450 1.77237 -179.06033 329.44354
|
|
10130.0000 -181.99851 -178.93511 3.06340 1.80140 -178.56256 354.76371
|
|
10135.0000 -181.41395 -178.03070 3.38325 1.82526 -178.15347 374.33711
|
|
10140.0000 -180.77572 -177.23107 3.54466 1.87965 -177.22078 422.77689
|
|
10145.0000 -181.34950 -177.69455 3.65495 1.84564 -177.80403 377.93907
|
|
10150.0000 -181.16372 -177.62338 3.54034 1.85260 -177.68455 392.82874
|
|
10155.0000 -181.19241 -178.40082 2.79159 1.84378 -177.83594 390.29943
|
|
10160.0000 -181.76390 -178.46844 3.29546 1.82883 -178.09214 376.34091
|
|
10165.0000 -181.27923 -178.08536 3.19387 1.81705 -178.29416 367.54165
|
|
10170.0000 -181.93962 -178.09101 3.84861 1.84205 -177.86546 389.75404
|
|
10175.0000 -181.86516 -178.16615 3.69902 1.81906 -178.25972 371.51073
|
|
10180.0000 -181.49221 -178.86804 2.62417 1.82809 -178.10490 378.29218
|
|
10185.0000 -182.21312 -178.93222 3.28090 1.78205 -178.89436 341.37568
|
|
10190.0000 -181.46614 -178.19930 3.26684 1.82477 -178.16187 374.56332
|
|
10195.0000 -181.83908 -178.86942 2.96966 1.80540 -178.49388 357.86547
|
|
10200.0000 -182.10539 -179.02765 3.07774 1.77400 -179.03238 330.81400
|
|
10205.0000 -182.14555 -179.26095 2.88460 1.75975 -179.27668 320.26978
|
|
10210.0000 -182.25759 -178.67089 3.58670 1.80204 -178.55162 357.04798
|
|
10215.0000 -181.11825 -177.69354 3.42471 1.82436 -178.16885 374.63515
|
|
10220.0000 -181.39615 -178.05369 3.34246 1.83531 -177.98115 385.10871
|
|
10225.0000 -181.79355 -178.11953 3.67402 1.83445 -177.99585 376.82503
|
|
10230.0000 -181.59628 -178.39332 3.20296 1.80526 -178.49631 358.96822
|
|
10235.0000 -181.97604 -178.33241 3.64363 1.79781 -178.62407 353.04923
|
|
10240.0000 -181.80671 -178.48459 3.32212 1.81483 -178.33231 365.81663
|
|
10245.0000 -181.34093 -178.63054 2.71039 1.81647 -178.30407 368.80078
|
|
10250.0000 -181.44014 -178.25070 3.18944 1.81995 -178.24440 372.17455
|
|
FREEZING PROCESS: loop number 42 T-loop= 334.00000000000000
|
|
main_MD> interactions number 42 at Temperature= 334.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.08619 -2.35951 -1.30723
|
|
force_rgl> df(natom) 0.04869 -1.56792 -1.25256
|
|
10255.0000 -182.08098 -178.28940 3.79158 1.82681 -178.12686 378.17121
|
|
10260.0000 -182.18341 -178.82668 3.35673 1.79773 -178.62548 353.77386
|
|
10265.0000 -181.62251 -178.60540 3.01711 1.78515 -178.84118 341.97280
|
|
10270.0000 -182.09282 -178.63522 3.45759 1.78653 -178.81747 344.26675
|
|
10275.0000 -181.72779 -178.63440 3.09339 1.77384 -179.03507 331.34484
|
|
10280.0000 -181.73326 -178.10383 3.62943 1.80031 -178.58120 356.40306
|
|
10285.0000 -181.87295 -178.29331 3.57963 1.85741 -177.60209 400.17992
|
|
10290.0000 -181.52834 -178.67350 2.85484 1.80496 -178.50154 357.50286
|
|
10295.0000 -182.00089 -179.15389 2.84701 1.78504 -178.84301 342.87517
|
|
10300.0000 -182.15163 -179.54430 2.60733 1.76228 -179.23325 320.38509
|
|
10305.0000 -182.11591 -179.09283 3.02308 1.74786 -179.48059 306.98763
|
|
10310.0000 -181.73600 -178.18612 3.54988 1.79764 -178.62705 352.01176
|
|
10315.0000 -181.86870 -178.53804 3.33066 1.79373 -178.69402 347.50068
|
|
10320.0000 -181.71827 -178.53084 3.18743 1.79537 -178.66594 348.64614
|
|
10325.0000 -182.00600 -178.82815 3.17785 1.79481 -178.67559 355.55587
|
|
10330.0000 -182.01184 -178.87748 3.13436 1.78603 -178.82606 342.28721
|
|
10335.0000 -182.33947 -179.22007 3.11940 1.77705 -178.98012 332.89739
|
|
10340.0000 -182.04646 -179.80719 2.23928 1.76767 -179.14084 323.46669
|
|
10345.0000 -182.38302 -179.51270 2.87033 1.73632 -179.67843 298.93665
|
|
10350.0000 -182.11083 -179.24477 2.86606 1.74748 -179.48709 311.05201
|
|
10355.0000 -181.72897 -178.81693 2.91204 1.78487 -178.84604 339.11336
|
|
10360.0000 -181.95850 -178.10750 3.85100 1.80534 -178.49489 357.87944
|
|
10365.0000 -181.79262 -178.58672 3.20589 1.80760 -178.45629 357.91264
|
|
10370.0000 -182.28576 -179.48665 2.79912 1.78028 -178.92467 337.98822
|
|
10375.0000 -182.40809 -179.49256 2.91553 1.73319 -179.73211 298.08721
|
|
10380.0000 -182.32182 -179.52007 2.80175 1.72534 -179.86663 288.70614
|
|
10385.0000 -182.27795 -178.80575 3.47220 1.77307 -179.04832 329.67298
|
|
10390.0000 -182.25561 -179.48965 2.76597 1.76154 -179.24600 319.80718
|
|
10395.0000 -181.77293 -179.08617 2.68677 1.76233 -179.23242 322.91313
|
|
10400.0000 -181.91112 -178.46783 3.44329 1.77807 -178.96256 334.71536
|
|
10405.0000 -182.03875 -178.86474 3.17401 1.78158 -178.90239 334.19135
|
|
10410.0000 -181.84478 -179.02180 2.82298 1.78690 -178.81108 342.02076
|
|
10415.0000 -182.31032 -178.87125 3.43907 1.78252 -178.88619 339.25330
|
|
10420.0000 -182.04005 -178.33394 3.70611 1.82008 -178.24222 372.94347
|
|
10425.0000 -181.80901 -178.82316 2.98585 1.79922 -178.59986 354.00365
|
|
10430.0000 -181.55864 -178.32450 3.23414 1.79354 -178.69731 350.02247
|
|
10435.0000 -182.32730 -179.27832 3.04898 1.80234 -178.54636 356.15714
|
|
10440.0000 -182.26651 -179.66211 2.60441 1.75425 -179.37096 317.99705
|
|
10445.0000 -182.32771 -179.33893 2.98878 1.75540 -179.35123 317.22619
|
|
10450.0000 -182.13782 -179.26255 2.87527 1.76515 -179.18410 321.97721
|
|
10455.0000 -181.89991 -179.13354 2.76637 1.75364 -179.38146 311.01411
|
|
10460.0000 -182.07481 -178.95281 3.12201 1.78548 -178.83555 341.43967
|
|
10465.0000 -182.06816 -178.79659 3.27157 1.77515 -179.01260 338.48799
|
|
10470.0000 -181.59927 -179.11278 2.48649 1.76521 -179.18310 323.21146
|
|
10475.0000 -182.65499 -179.19156 3.46343 1.77990 -178.93111 336.78880
|
|
10480.0000 -181.99889 -178.90660 3.09229 1.75108 -179.42537 314.55724
|
|
10485.0000 -182.57199 -179.90655 2.66544 1.74972 -179.44866 311.78438
|
|
10490.0000 -182.10976 -178.79369 3.31607 1.76337 -179.21453 324.34851
|
|
10495.0000 -182.36266 -179.89791 2.46475 1.76161 -179.24477 321.26964
|
|
10500.0000 -181.87188 -178.91765 2.95423 1.74307 -179.56265 306.40962
|
|
FREEZING PROCESS: loop number 43 T-loop= 309.00000000000000
|
|
main_MD> interactions number 43 at Temperature= 309.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.04347 -1.00058 3.06271
|
|
force_rgl> df(natom) -0.13140 -1.48089 0.35947
|
|
10505.0000 -182.66233 -179.49853 3.16380 1.75819 -179.30349 316.77430
|
|
10510.0000 -182.42912 -179.43257 2.99655 1.73758 -179.65676 301.61780
|
|
10515.0000 -182.07723 -178.95649 3.12075 1.77066 -179.08958 330.59281
|
|
10520.0000 -182.02283 -178.99882 3.02401 1.78199 -178.89528 342.02998
|
|
10525.0000 -182.36264 -179.57956 2.78308 1.76310 -179.21925 323.74934
|
|
10530.0000 -182.05720 -178.89585 3.16135 1.76340 -179.21414 325.70908
|
|
10535.0000 -182.33833 -179.46752 2.87081 1.76408 -179.20250 323.22314
|
|
10540.0000 -182.84286 -180.38826 2.45460 1.72248 -179.91564 286.68639
|
|
10545.0000 -182.22308 -179.58511 2.63797 1.74963 -179.45022 309.76694
|
|
10550.0000 -182.03663 -179.11106 2.92557 1.75442 -179.36815 315.45930
|
|
10555.0000 -182.19526 -179.06524 3.13001 1.75448 -179.36707 311.79386
|
|
10560.0000 -182.67869 -180.10050 2.57819 1.73202 -179.75221 295.96994
|
|
10565.0000 -182.88976 -179.43394 3.45582 1.73500 -179.70110 297.91457
|
|
10570.0000 -181.93615 -179.07534 2.86080 1.76729 -179.14740 326.70107
|
|
10575.0000 -182.03076 -179.34153 2.68922 1.77045 -179.09327 329.53887
|
|
10580.0000 -182.70624 -179.76463 2.94161 1.74940 -179.45408 310.45075
|
|
10585.0000 -182.78434 -179.92242 2.86192 1.73531 -179.69566 299.40138
|
|
10590.0000 -182.32128 -179.87006 2.45123 1.72153 -179.93207 286.61063
|
|
10595.0000 -182.76393 -179.90567 2.85826 1.72062 -179.94768 284.82238
|
|
10600.0000 -182.23047 -179.56802 2.66245 1.75336 -179.38623 313.05379
|
|
10605.0000 -182.28338 -179.35421 2.92917 1.75454 -179.36605 315.00429
|
|
10610.0000 -182.73810 -179.71598 3.02212 1.74303 -179.56337 305.31145
|
|
10615.0000 -182.01019 -179.34849 2.66170 1.74706 -179.49419 306.02515
|
|
10620.0000 -182.26821 -179.41089 2.85731 1.74650 -179.50380 308.50364
|
|
10625.0000 -182.31461 -179.62305 2.69156 1.74619 -179.50916 311.10933
|
|
10630.0000 -182.49843 -179.82665 2.67178 1.73819 -179.64642 301.38791
|
|
10635.0000 -182.04837 -178.75551 3.29286 1.75306 -179.39142 314.77895
|
|
10640.0000 -182.46366 -179.63639 2.82727 1.76133 -179.24955 320.46072
|
|
10645.0000 -182.44025 -179.48995 2.95029 1.75568 -179.34639 319.64085
|
|
10650.0000 -182.31531 -179.62786 2.68745 1.72607 -179.85424 289.89969
|
|
10655.0000 -182.35076 -179.17873 3.17203 1.75999 -179.27247 319.94779
|
|
10660.0000 -182.32105 -179.62160 2.69945 1.76114 -179.25289 319.97676
|
|
10665.0000 -182.23272 -179.44894 2.78378 1.74889 -179.46290 309.98210
|
|
10670.0000 -182.11350 -179.46793 2.64557 1.74763 -179.48446 307.79989
|
|
10675.0000 -182.57712 -179.33649 3.24063 1.74833 -179.47248 311.79519
|
|
10680.0000 -182.39899 -179.28049 3.11850 1.76116 -179.25256 320.47893
|
|
10685.0000 -182.32453 -179.02174 3.30278 1.74296 -179.56450 306.27230
|
|
10690.0000 -182.30002 -179.20826 3.09176 1.77493 -179.01647 332.25711
|
|
10695.0000 -182.29254 -179.78041 2.51213 1.75590 -179.34270 315.63499
|
|
10700.0000 -182.57906 -179.96635 2.61271 1.72170 -179.92902 286.16692
|
|
10705.0000 -182.31520 -179.94404 2.37116 1.71774 -179.99697 282.72302
|
|
10710.0000 -182.74232 -180.15042 2.59190 1.70473 -180.22006 271.70243
|
|
10715.0000 -182.14394 -179.38331 2.76063 1.74297 -179.56439 306.07084
|
|
10720.0000 -182.38006 -179.03708 3.34298 1.75918 -179.28647 318.72796
|
|
10725.0000 -182.36754 -179.17865 3.18889 1.79213 -178.72142 348.78967
|
|
10730.0000 -182.12812 -179.12190 3.00622 1.76162 -179.24453 323.10912
|
|
10735.0000 -182.28547 -179.49566 2.78981 1.76188 -179.24008 323.54562
|
|
10740.0000 -182.20198 -179.77116 2.43082 1.71915 -179.97274 284.46781
|
|
10745.0000 -182.43270 -179.96210 2.47060 1.71459 -180.05093 279.76604
|
|
10750.0000 -183.12699 -180.36736 2.75962 1.71463 -180.05023 279.33704
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 14 [min], 20.7668321 [s].
|
|
main_MD> Deallocating global variables
|