2089 lines
206 KiB
Plaintext
2089 lines
206 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_54.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 = 54 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: 1850
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main_MD> Size of nv and nvoiz: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 0.16984048123238044 6.1360728812430584E-002 -0.10020604640444264 initial drift of cluster / NP1 for coalescence
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init> 0.32959080067257346 0.32179117318062672 0.28618798366556220 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7883255147221676E-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) -0.11599 -1.40552 0.42669
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force_rgl> df(natom) 2.69843 -0.22868 1.85826
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preparo> THERMALIZATION PROCESS AT 1250.0898594300445
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -115.14546877311781 9.8943125375005323 -125.03978131061834 6.6309033581789440E-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 37
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FREEZING PROCESS: loop number 1 T-loop= 1220.0000000000000
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main_MD> interactions number 1 at Temperature= 1220.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.18193 2.10584 2.44579
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force_rgl> df(natom) 0.31478 3.41811 3.15437
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5.0000 -125.09577 -117.79745 7.29833 2.95859 -117.03185 1159.73986
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10.0000 -123.60483 -116.14541 7.45942 2.92764 -117.47395 1138.23553
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15.0000 -125.57694 -117.52146 8.05547 2.99537 -116.50629 1210.93162
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20.0000 -126.02687 -117.61390 8.41297 2.91666 -117.63089 1198.97672
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25.0000 -125.58862 -117.08601 8.50261 3.00714 -116.33823 1236.82897
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30.0000 -126.21549 -117.42713 8.78836 2.93888 -117.31340 1187.66370
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35.0000 -122.92787 -113.22654 9.70132 3.10643 -114.91960 1290.93218
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40.0000 -123.24796 -113.25554 9.99242 3.21318 -113.39460 1364.54972
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45.0000 -125.76111 -116.90545 8.85567 3.09953 -115.01819 1347.19183
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50.0000 -126.07197 -117.90480 8.16717 2.97205 -116.83944 1201.47154
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55.0000 -125.34200 -116.14796 9.19404 2.94389 -117.24186 1184.88707
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60.0000 -125.35601 -116.21410 9.14191 3.00008 -116.43902 1242.84890
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65.0000 -123.57870 -114.13363 9.44507 3.10942 -114.87697 1345.64018
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70.0000 -124.79153 -115.96617 8.82536 3.12418 -114.66603 1319.86387
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75.0000 -125.39971 -117.11848 8.28123 2.94036 -117.29219 1215.79809
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80.0000 -124.82351 -115.97867 8.84484 2.98596 -116.64074 1247.99450
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85.0000 -121.05883 -112.45520 8.60364 3.09457 -115.08912 1255.83794
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90.0000 -124.93062 -116.19441 8.73620 3.18963 -113.73105 1359.11720
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95.0000 -124.33266 -114.83068 9.50198 3.03256 -115.97501 1266.66910
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100.0000 -125.27299 -116.46766 8.80533 3.06246 -115.54785 1283.10823
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105.0000 -125.87102 -117.68693 8.18409 2.97282 -116.82846 1193.64889
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110.0000 -125.88306 -117.48723 8.39583 2.90380 -117.81457 1155.69298
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115.0000 -125.26459 -117.55265 7.71194 2.89389 -117.95611 1176.24757
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120.0000 -126.28569 -117.65010 8.63559 2.97957 -116.73205 1224.02659
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125.0000 -123.08820 -114.88370 8.20449 3.01186 -116.27072 1209.42641
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130.0000 -125.18512 -117.28948 7.89565 3.03534 -115.93534 1232.05125
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135.0000 -124.90056 -114.81682 10.08374 2.98621 -116.63713 1230.42001
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140.0000 -124.72144 -115.37767 9.34377 3.11662 -114.77400 1334.88833
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145.0000 -123.94538 -114.06914 9.87624 3.13553 -114.50387 1318.54247
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150.0000 -122.81016 -115.47446 7.33570 3.13053 -114.57528 1322.05230
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155.0000 -122.68615 -115.54657 7.13958 3.15888 -114.17037 1353.87896
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160.0000 -124.99687 -116.00928 8.98760 3.08099 -115.28304 1294.14577
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165.0000 -122.99744 -115.28482 7.71262 2.97636 -116.77787 1194.02117
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170.0000 -123.88721 -115.35565 8.53157 3.08290 -115.25584 1287.73940
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175.0000 -126.45620 -118.63444 7.82177 2.91407 -117.66783 1161.88090
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180.0000 -126.86711 -119.08288 7.78422 2.85106 -118.56800 1139.98688
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185.0000 -125.85876 -117.31433 8.54443 2.82208 -118.98199 1048.92916
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190.0000 -126.22066 -118.95992 7.26074 2.89177 -117.98640 1193.10533
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195.0000 -122.76027 -115.77229 6.98798 2.92275 -117.54385 1111.77341
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200.0000 -123.99535 -117.31397 6.68137 3.01399 -116.24033 1215.40424
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205.0000 -124.30411 -116.34491 7.95920 2.98826 -116.60794 1249.86441
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210.0000 -125.78846 -116.09653 9.69193 3.02880 -116.02869 1296.78940
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215.0000 -125.57404 -115.09710 10.47693 3.09196 -115.12633 1267.05076
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220.0000 -124.31431 -115.48296 8.83135 3.04083 -115.85688 1257.63498
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225.0000 -124.03814 -116.14610 7.89205 3.01522 -116.22270 1254.65018
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230.0000 -124.72212 -117.47228 7.24984 2.97087 -116.85628 1171.19815
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235.0000 -126.79316 -117.11759 9.67557 2.91787 -117.61356 1136.08217
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240.0000 -126.70330 -118.14228 8.56102 2.94202 -117.26849 1238.13921
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245.0000 -128.46216 -118.14395 10.31821 2.83161 -118.84593 1154.02429
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250.0000 -125.24365 -117.20132 8.04233 2.90307 -117.82496 1198.97437
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FREEZING PROCESS: loop number 2 T-loop= 1195.0000000000000
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main_MD> interactions number 2 at Temperature= 1195.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.87053 -0.41936 5.66340
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force_rgl> df(natom) 0.11753 0.35683 0.35968
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255.0000 -123.62020 -115.33773 8.28247 3.04844 -115.74807 1260.90099
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260.0000 -124.32614 -115.67750 8.64864 3.02413 -116.09547 1255.26108
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265.0000 -125.16267 -116.16080 9.00187 3.00409 -116.38171 1257.05325
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270.0000 -125.32035 -116.79087 8.52949 2.98332 -116.67848 1226.78561
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275.0000 -125.07250 -117.21232 7.86018 2.93750 -117.33314 1174.91557
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280.0000 -126.47042 -118.93611 7.53431 2.95413 -117.09556 1211.03345
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285.0000 -124.94694 -116.81878 8.12816 2.93680 -117.34303 1148.10932
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290.0000 -124.57957 -116.06533 8.51424 2.98496 -116.65506 1237.87021
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295.0000 -125.69836 -116.38139 9.31696 3.01531 -116.22141 1227.71561
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300.0000 -125.87614 -118.00504 7.87109 2.92728 -117.47908 1167.86203
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305.0000 -124.89289 -116.88347 8.00942 2.85205 -118.55382 1098.55695
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310.0000 -126.19337 -118.80520 7.38817 2.92623 -117.49416 1190.38411
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315.0000 -128.05662 -119.67651 8.38010 2.78039 -119.57766 1097.98709
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320.0000 -125.61296 -118.05164 7.56132 2.86924 -118.30831 1164.61989
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325.0000 -126.30063 -118.00749 8.29314 2.99624 -116.49388 1244.65846
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330.0000 -125.94342 -118.90359 7.03983 2.86350 -118.39025 1119.51500
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335.0000 -126.17448 -116.31491 9.85958 2.92518 -117.50906 1174.88822
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340.0000 -125.09014 -116.68459 8.40556 2.98454 -116.66108 1229.06164
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345.0000 -125.42679 -116.94981 8.47698 2.91846 -117.60512 1179.49040
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350.0000 -125.79847 -115.56696 10.23152 3.03282 -115.97130 1248.00750
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355.0000 -125.58120 -117.76203 7.81917 2.94555 -117.21807 1161.50071
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360.0000 -125.58066 -116.93285 8.64781 2.95498 -117.08330 1234.47912
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365.0000 -125.13357 -117.22965 7.90391 2.95572 -117.07275 1214.84467
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370.0000 -126.41390 -119.59127 6.82263 2.82798 -118.89778 1104.71569
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375.0000 -124.52725 -116.28324 8.24401 2.87744 -118.19112 1113.26414
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380.0000 -125.71107 -117.39565 8.31542 2.96441 -116.94867 1197.67916
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385.0000 -127.02859 -119.10312 7.92546 2.88921 -118.02294 1147.54826
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390.0000 -125.05109 -117.28489 7.76620 2.88405 -118.09668 1150.96892
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395.0000 -122.97873 -115.19855 7.78017 2.93344 -117.39112 1169.21357
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400.0000 -125.60980 -116.20898 9.40082 3.08413 -115.23819 1293.21289
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405.0000 -124.86009 -116.15903 8.70107 3.02895 -116.02660 1200.64192
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410.0000 -122.38084 -114.90094 7.47990 3.00034 -116.43538 1178.44584
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415.0000 -124.76138 -117.02456 7.73682 3.04978 -115.72901 1269.12692
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420.0000 -126.42908 -118.52700 7.90208 2.82554 -118.93268 1085.98628
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425.0000 -124.58765 -115.97439 8.61326 2.91680 -117.62881 1144.78470
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430.0000 -126.30559 -117.75904 8.54655 2.99193 -116.55549 1254.82830
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435.0000 -125.16542 -116.65607 8.50934 2.93693 -117.34127 1131.15480
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440.0000 -125.65183 -117.97396 7.67787 2.97494 -116.79824 1144.14751
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445.0000 -124.87567 -116.26132 8.61435 2.94212 -117.26707 1153.83671
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450.0000 -124.39700 -116.03142 8.36558 3.10191 -114.98429 1314.23625
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455.0000 -122.72857 -115.74828 6.98029 3.02491 -116.08428 1245.43210
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460.0000 -124.89653 -116.41726 8.47927 3.04394 -115.81248 1261.67808
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465.0000 -124.12500 -116.00986 8.11514 3.10144 -114.99096 1370.00371
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470.0000 -125.79941 -117.17362 8.62579 2.98843 -116.60540 1175.31089
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475.0000 -124.02689 -115.24412 8.78277 3.00147 -116.41923 1247.32545
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480.0000 -126.25524 -117.19229 9.06295 3.01132 -116.27843 1238.63028
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485.0000 -126.65480 -118.02974 8.62506 2.94093 -117.28414 1187.98729
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490.0000 -126.18316 -116.95273 9.23043 2.98791 -116.61289 1227.66572
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495.0000 -124.79434 -117.25803 7.53631 2.99089 -116.57035 1255.12907
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500.0000 -125.41989 -116.42385 8.99604 3.00159 -116.41747 1238.63524
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FREEZING PROCESS: loop number 3 T-loop= 1170.0000000000000
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main_MD> interactions number 3 at Temperature= 1170.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.30239 -3.24969 -1.31342
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force_rgl> df(natom) 2.49858 2.76894 -1.86344
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505.0000 -125.52443 -117.66234 7.86209 2.89260 -117.97449 1129.59872
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510.0000 -123.81042 -114.74680 9.06362 3.01643 -116.20545 1251.48915
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515.0000 -121.19793 -111.71706 9.48087 3.22683 -113.19956 1417.21717
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520.0000 -122.95662 -111.67569 11.28092 3.33027 -111.72169 1475.50420
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525.0000 -124.79918 -116.99351 7.80568 3.05261 -115.68856 1274.87928
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530.0000 -126.62254 -117.31277 9.30976 2.90802 -117.75423 1102.71349
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535.0000 -125.10332 -116.48094 8.62238 2.99089 -116.57038 1242.03572
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540.0000 -124.53635 -116.82091 7.71543 2.94658 -117.20337 1185.11709
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|
545.0000 -126.48064 -117.88365 8.59699 2.95353 -117.10411 1195.00574
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550.0000 -127.53108 -118.41873 9.11235 2.86559 -118.36037 1138.30385
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|
555.0000 -123.43345 -114.92922 8.50423 2.95951 -117.01861 1232.57475
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|
560.0000 -124.69712 -116.36237 8.33475 3.05742 -115.61977 1270.86355
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|
565.0000 -125.39269 -117.62935 7.76335 2.97978 -116.72898 1172.08794
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|
570.0000 -125.48274 -116.26561 9.21713 3.08456 -115.23215 1309.43151
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|
575.0000 -124.23126 -115.32718 8.90407 3.04362 -115.81697 1256.40525
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|
580.0000 -124.73999 -116.06195 8.67803 3.11880 -114.74291 1267.15104
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|
585.0000 -125.44830 -117.45025 7.99804 2.92247 -117.54788 1190.27145
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|
590.0000 -125.74252 -118.53968 7.20284 2.77190 -119.69892 1079.47503
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|
595.0000 -124.71157 -116.73968 7.97189 2.97386 -116.81356 1195.38502
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|
600.0000 -127.75884 -119.76808 7.99076 2.84632 -118.63581 1122.51203
|
|
605.0000 -124.32579 -117.19874 7.12705 2.87640 -118.20595 1130.54554
|
|
610.0000 -127.32096 -118.98102 8.33994 2.90806 -117.75374 1142.59042
|
|
615.0000 -125.93148 -116.76686 9.16462 2.92803 -117.46839 1165.86589
|
|
620.0000 -124.66339 -116.55056 8.11282 2.91336 -117.67794 1186.52687
|
|
625.0000 -124.64487 -117.31860 7.32627 2.90469 -117.80176 1150.31382
|
|
630.0000 -127.80476 -119.88799 7.91677 2.86519 -118.36621 1075.15847
|
|
635.0000 -126.75251 -119.97010 6.78240 2.76925 -119.73685 1035.50341
|
|
640.0000 -127.17289 -118.67685 8.49604 2.78609 -119.49627 1103.38950
|
|
645.0000 -127.50003 -118.24172 9.25831 2.89925 -117.87954 1121.86664
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|
650.0000 -123.90031 -117.27334 6.62697 2.84965 -118.58811 1095.95452
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|
655.0000 -127.45324 -119.55632 7.89692 2.90472 -117.80142 1180.23760
|
|
660.0000 -126.33655 -118.77821 7.55834 2.85626 -118.49373 1123.78549
|
|
665.0000 -124.71634 -116.95172 7.76462 2.85639 -118.49180 1097.70754
|
|
670.0000 -124.78774 -118.19012 6.59762 2.96177 -116.98636 1179.98555
|
|
675.0000 -125.88425 -117.18030 8.70395 2.97502 -116.79703 1235.48171
|
|
680.0000 -125.64791 -117.86158 7.78633 2.89356 -117.96090 1153.78741
|
|
685.0000 -126.83448 -118.27001 8.56447 2.84893 -118.59844 1136.63564
|
|
690.0000 -126.92817 -118.84533 8.08284 2.88803 -118.03982 1153.38627
|
|
695.0000 -124.44951 -116.74245 7.70705 2.91865 -117.60244 1153.30444
|
|
700.0000 -125.08344 -117.39813 7.68531 2.96280 -116.97169 1193.99747
|
|
705.0000 -123.13320 -114.76780 8.36540 3.04257 -115.83193 1233.49311
|
|
710.0000 -123.01751 -114.78649 8.23102 3.10193 -114.98387 1318.06758
|
|
715.0000 -125.14322 -114.73054 10.41268 3.12128 -114.70745 1307.63171
|
|
720.0000 -125.64226 -115.83793 9.80433 3.09321 -115.10848 1296.94299
|
|
725.0000 -125.37318 -116.71238 8.66080 2.92359 -117.53176 1150.22488
|
|
730.0000 -123.82307 -116.12467 7.69839 3.02845 -116.03368 1286.51755
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|
735.0000 -126.03503 -117.08343 8.95161 2.97642 -116.77711 1187.23855
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|
740.0000 -125.72931 -119.07904 6.65027 2.84834 -118.60684 1055.69572
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|
745.0000 -125.01284 -116.65609 8.35676 2.88388 -118.09920 1127.84670
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|
750.0000 -125.69527 -116.46039 9.23488 2.97972 -116.72993 1195.47595
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|
FREEZING PROCESS: loop number 4 T-loop= 1145.0000000000000
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main_MD> interactions number 4 at Temperature= 1145.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.43613 1.06926 3.00266
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|
force_rgl> df(natom) 1.26846 1.12472 -2.04107
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|
755.0000 -126.04193 -118.13298 7.90895 2.90827 -117.75073 1186.80430
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|
760.0000 -124.51439 -116.27357 8.24082 2.95723 -117.05121 1179.54614
|
|
765.0000 -128.57387 -121.05373 7.52014 2.82132 -118.99297 1122.41990
|
|
770.0000 -127.80372 -119.29710 8.50662 2.72672 -120.34438 1084.68716
|
|
775.0000 -126.41493 -119.30994 7.10500 2.74694 -120.05553 1103.09082
|
|
780.0000 -127.21322 -120.53472 6.67850 2.73659 -120.20337 1017.43227
|
|
785.0000 -126.98463 -118.75402 8.23061 2.73027 -120.29364 1022.43911
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|
790.0000 -125.51620 -117.07853 8.43767 2.92879 -117.45758 1180.99860
|
|
795.0000 -127.70446 -118.16174 9.54272 2.87223 -118.26559 1138.37795
|
|
800.0000 -125.52511 -118.23209 7.29302 2.88863 -118.03121 1126.40631
|
|
805.0000 -125.72033 -117.39428 8.32606 2.85142 -118.56292 1128.62359
|
|
810.0000 -124.60325 -115.17978 9.42347 2.96272 -116.97276 1212.71170
|
|
815.0000 -123.45361 -115.94678 7.50683 3.02917 -116.02338 1280.81198
|
|
820.0000 -124.65381 -116.76373 7.89007 2.99665 -116.48800 1236.19847
|
|
825.0000 -125.46706 -117.17183 8.29522 2.93012 -117.43849 1195.99826
|
|
830.0000 -125.16615 -116.01261 9.15353 2.91921 -117.59442 1192.43810
|
|
835.0000 -124.43602 -115.76470 8.67131 3.06874 -115.45804 1285.57958
|
|
840.0000 -125.07243 -115.78194 9.29049 3.05011 -115.72434 1260.86749
|
|
845.0000 -126.63999 -118.43556 8.20443 2.89269 -117.97322 1159.09047
|
|
850.0000 -125.46261 -116.89459 8.56801 2.88924 -118.02258 1127.37911
|
|
855.0000 -124.95779 -116.40478 8.55301 2.96731 -116.90725 1244.87413
|
|
860.0000 -126.48492 -117.59601 8.88891 2.98698 -116.62621 1241.57541
|
|
865.0000 -125.52155 -117.14945 8.37210 2.90390 -117.81317 1120.51534
|
|
870.0000 -126.81195 -117.26443 9.54752 2.91529 -117.65046 1181.01402
|
|
875.0000 -126.13296 -117.45292 8.68004 2.98222 -116.69415 1220.11421
|
|
880.0000 -124.25540 -115.01281 9.24260 2.98040 -116.72021 1191.53013
|
|
885.0000 -126.12542 -117.08051 9.04490 3.05158 -115.70321 1273.21308
|
|
890.0000 -123.93732 -116.34697 7.59035 2.87991 -118.15588 1100.17580
|
|
895.0000 -125.52789 -116.50438 9.02351 2.96865 -116.88799 1174.11104
|
|
900.0000 -126.97522 -117.72835 9.24687 2.95591 -117.07010 1207.92709
|
|
905.0000 -124.55686 -116.00819 8.54867 2.93171 -117.41586 1186.64547
|
|
910.0000 -124.77216 -116.26796 8.50420 3.01674 -116.20099 1249.93537
|
|
915.0000 -125.53281 -118.60760 6.92521 2.94178 -117.27189 1196.93059
|
|
920.0000 -127.87774 -120.24708 7.63067 2.74568 -120.07356 1065.58019
|
|
925.0000 -127.89039 -119.39549 8.49490 2.74945 -120.01968 1043.94557
|
|
930.0000 -125.87724 -116.51667 9.36056 2.93706 -117.33940 1187.18510
|
|
935.0000 -125.33117 -116.83716 8.49400 3.00997 -116.29780 1243.18640
|
|
940.0000 -127.37040 -119.23046 8.13994 2.94253 -117.26122 1186.66184
|
|
945.0000 -125.55329 -117.65577 7.89752 2.80399 -119.24054 1122.41447
|
|
950.0000 -125.21523 -117.82161 7.39362 2.97574 -116.78682 1188.10392
|
|
955.0000 -126.09345 -118.17293 7.92051 2.90853 -117.74694 1125.49376
|
|
960.0000 -125.49388 -116.07511 9.41877 2.87645 -118.20524 1108.29884
|
|
965.0000 -124.27383 -115.44922 8.82461 3.00813 -116.32407 1210.29582
|
|
970.0000 -124.34623 -116.45141 7.89482 2.98333 -116.67838 1223.52306
|
|
975.0000 -127.56376 -119.01594 8.54782 2.96211 -116.98148 1183.81368
|
|
980.0000 -125.46105 -116.58653 8.87452 2.85814 -118.46682 1095.96056
|
|
985.0000 -125.37099 -117.51423 7.85676 2.95756 -117.04654 1188.45710
|
|
990.0000 -124.98313 -115.89183 9.09130 2.93443 -117.37691 1181.37636
|
|
995.0000 -125.71259 -118.49059 7.22199 2.87158 -118.27492 1160.45056
|
|
1000.0000 -127.16907 -117.95075 9.21832 2.85117 -118.56647 1115.67950
|
|
FREEZING PROCESS: loop number 5 T-loop= 1120.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1120.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.73249 -7.20217 -3.15441
|
|
force_rgl> df(natom) 5.52587 2.69399 4.82908
|
|
1005.0000 -127.24843 -118.63181 8.61662 2.86989 -118.29899 1151.78473
|
|
1010.0000 -125.72622 -116.90912 8.81710 2.88140 -118.13454 1138.85685
|
|
1015.0000 -125.12119 -116.71928 8.40191 2.95661 -117.06006 1232.94358
|
|
1020.0000 -125.79528 -117.14104 8.65423 2.87687 -118.19928 1151.18507
|
|
1025.0000 -126.01238 -119.06027 6.95212 2.89398 -117.95481 1140.05192
|
|
1030.0000 -126.38799 -117.53658 8.85141 2.87409 -118.23894 1108.25432
|
|
1035.0000 -126.32761 -118.54270 7.78490 2.85817 -118.46647 1171.87759
|
|
1040.0000 -124.42054 -114.75371 9.66684 2.90838 -117.74913 1176.92167
|
|
1045.0000 -124.81857 -116.83060 7.98797 3.03869 -115.88744 1257.77350
|
|
1050.0000 -127.19824 -120.01670 7.18154 2.82392 -118.95572 1088.29890
|
|
1055.0000 -126.16516 -118.19306 7.97210 2.84968 -118.58770 1096.23051
|
|
1060.0000 -126.25117 -118.19101 8.06015 2.78966 -119.44521 1053.37400
|
|
1065.0000 -125.09223 -117.03321 8.05902 2.94561 -117.21728 1200.74609
|
|
1070.0000 -125.16349 -117.34878 7.81471 2.97683 -116.77115 1243.42996
|
|
1075.0000 -126.00896 -117.27489 8.73407 2.85406 -118.52513 1112.12040
|
|
1080.0000 -126.20481 -120.05188 6.15294 2.88350 -118.10462 1115.11223
|
|
1085.0000 -126.97820 -119.12282 7.85538 2.75611 -119.92454 1014.26879
|
|
1090.0000 -125.96286 -117.95634 8.00651 2.82243 -118.97703 1086.70121
|
|
1095.0000 -128.02912 -121.17030 6.85882 2.79553 -119.36138 1066.28122
|
|
1100.0000 -125.61987 -118.09762 7.52225 2.80897 -119.16930 1092.02887
|
|
1105.0000 -126.61700 -119.46139 7.15561 2.77228 -119.69350 1054.80014
|
|
1110.0000 -125.74080 -117.82494 7.91586 2.82472 -118.94432 1108.81427
|
|
1115.0000 -122.47144 -115.09441 7.37703 2.99938 -116.44902 1236.86764
|
|
1120.0000 -125.56277 -116.87701 8.68576 3.04460 -115.80295 1252.61863
|
|
1125.0000 -126.62020 -119.12913 7.49107 2.90221 -117.83728 1155.97182
|
|
1130.0000 -125.52293 -117.02674 8.49619 2.99022 -116.57992 1200.64154
|
|
1135.0000 -125.75189 -118.43640 7.31549 2.92774 -117.47252 1188.63441
|
|
1140.0000 -125.88223 -116.94182 8.94041 2.89862 -117.88854 1128.36819
|
|
1145.0000 -125.69625 -116.26629 9.42996 2.92106 -117.56794 1168.42011
|
|
1150.0000 -125.44940 -117.46696 7.98244 2.99814 -116.46669 1221.01522
|
|
1155.0000 -125.03833 -116.45367 8.58466 2.95089 -117.14175 1177.34929
|
|
1160.0000 -125.79320 -116.92920 8.86399 2.96774 -116.90111 1200.99473
|
|
1165.0000 -124.84372 -116.05827 8.78544 2.93920 -117.30877 1163.34120
|
|
1170.0000 -124.82428 -117.10680 7.71748 2.93661 -117.34586 1219.30636
|
|
1175.0000 -124.72342 -116.74342 7.97999 2.99087 -116.57061 1237.15181
|
|
1180.0000 -125.45770 -116.36546 9.09225 2.94554 -117.21820 1217.86060
|
|
1185.0000 -126.42661 -118.14570 8.28091 2.88564 -118.07396 1105.35623
|
|
1190.0000 -125.40968 -117.77022 7.63947 2.91951 -117.59006 1176.27807
|
|
1195.0000 -126.43269 -118.96086 7.47183 2.89770 -117.90166 1164.05547
|
|
1200.0000 -127.76316 -120.06681 7.69635 2.74942 -120.02005 1033.70494
|
|
1205.0000 -127.40300 -120.09013 7.31287 2.72628 -120.35065 1042.94268
|
|
1210.0000 -125.00567 -116.60192 8.40375 2.92712 -117.48136 1183.71838
|
|
1215.0000 -125.91576 -117.95339 7.96237 2.99208 -116.55339 1187.75593
|
|
1220.0000 -125.05786 -117.44095 7.61691 2.93021 -117.43729 1155.17043
|
|
1225.0000 -125.42031 -116.40661 9.01370 3.00230 -116.40736 1207.83821
|
|
1230.0000 -125.15086 -115.71061 9.44024 3.03153 -115.98966 1251.60030
|
|
1235.0000 -125.06757 -118.26150 6.80607 2.92060 -117.57456 1122.28847
|
|
1240.0000 -125.68298 -114.85495 10.82803 2.98791 -116.61283 1223.16020
|
|
1245.0000 -124.47100 -116.39190 8.07910 3.01562 -116.21703 1222.56777
|
|
1250.0000 -126.05992 -116.59667 9.46325 3.01876 -116.17209 1242.23403
|
|
FREEZING PROCESS: loop number 6 T-loop= 1095.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1095.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59398 -2.05797 5.77339
|
|
force_rgl> df(natom) 0.19888 -0.38675 -2.28969
|
|
1255.0000 -126.31002 -119.41736 6.89266 2.86463 -118.37421 1117.41179
|
|
1260.0000 -126.42688 -118.27972 8.14716 2.80642 -119.20571 1086.54474
|
|
1265.0000 -126.23295 -117.33357 8.89938 2.92188 -117.55631 1171.41962
|
|
1270.0000 -128.01820 -121.76191 6.25629 2.77293 -119.68417 1054.90925
|
|
1275.0000 -126.19880 -118.81405 7.38475 2.75866 -119.88808 1007.70412
|
|
1280.0000 -125.80407 -116.32761 9.47646 2.88298 -118.11205 1125.35349
|
|
1285.0000 -124.94657 -116.57646 8.37011 3.07953 -115.30402 1268.13774
|
|
1290.0000 -126.43468 -118.62205 7.81263 2.91580 -117.64317 1204.84018
|
|
1295.0000 -128.26733 -120.02506 8.24227 2.79023 -119.43711 1073.63667
|
|
1300.0000 -126.50211 -118.56069 7.94142 2.73997 -120.15515 1030.50671
|
|
1305.0000 -126.40877 -119.37436 7.03442 2.88170 -118.13021 1121.79971
|
|
1310.0000 -127.28531 -120.64602 6.63929 2.76356 -119.81816 1060.99416
|
|
1315.0000 -127.04739 -119.60249 7.44490 2.86861 -118.31733 1138.93429
|
|
1320.0000 -126.01853 -118.41305 7.60548 2.84649 -118.63335 1099.43686
|
|
1325.0000 -128.67987 -119.05358 9.62629 2.83717 -118.76652 1114.38856
|
|
1330.0000 -127.24261 -119.86742 7.37519 2.75412 -119.95291 1035.93777
|
|
1335.0000 -125.59594 -118.64109 6.95485 2.83764 -118.75968 1112.67392
|
|
1340.0000 -128.71818 -121.71282 7.00536 2.76647 -119.77653 1068.43284
|
|
1345.0000 -126.88029 -120.82792 6.05237 2.70899 -120.59778 989.70533
|
|
1350.0000 -126.56835 -118.54421 8.02414 2.81172 -119.13006 1038.70939
|
|
1355.0000 -124.34915 -117.65114 6.69801 2.92140 -117.56308 1177.10547
|
|
1360.0000 -127.91815 -121.06982 6.84833 2.79840 -119.32033 1108.39632
|
|
1365.0000 -129.07979 -122.70018 6.37961 2.62775 -121.75835 935.54984
|
|
1370.0000 -129.03190 -121.49228 7.53961 2.62854 -121.74704 951.33814
|
|
1375.0000 -125.21978 -117.57504 7.64474 2.77255 -119.68959 1053.29919
|
|
1380.0000 -126.29930 -117.39377 8.90553 2.82693 -118.91274 1086.24000
|
|
1385.0000 -125.76759 -116.80224 8.96535 2.96389 -116.95603 1204.48582
|
|
1390.0000 -123.54463 -116.02699 7.51765 2.91442 -117.66278 1167.37134
|
|
1395.0000 -127.49242 -120.05168 7.44074 2.92436 -117.52081 1203.48049
|
|
1400.0000 -125.78812 -117.32179 8.46633 2.89082 -118.00002 1116.66489
|
|
1405.0000 -128.57101 -121.03114 7.53986 2.79112 -119.42437 1046.91588
|
|
1410.0000 -126.60109 -118.11841 8.48268 2.80610 -119.21040 1078.48635
|
|
1415.0000 -126.76967 -119.28844 7.48124 2.87609 -118.21040 1140.03008
|
|
1420.0000 -126.46539 -119.80632 6.65907 2.74845 -120.03402 1005.43496
|
|
1425.0000 -127.62030 -120.15362 7.46668 2.78166 -119.55949 1056.51587
|
|
1430.0000 -126.03237 -118.77768 7.25469 2.78538 -119.50642 1066.96730
|
|
1435.0000 -128.00830 -121.21599 6.79231 2.73262 -120.26017 1008.33783
|
|
1440.0000 -127.38615 -120.11275 7.27340 2.71800 -120.46902 990.32926
|
|
1445.0000 -127.70104 -119.49417 8.20687 2.75341 -119.96305 1055.58856
|
|
1450.0000 -127.53900 -120.50394 7.03505 2.73018 -120.29506 1020.67284
|
|
1455.0000 -126.78194 -120.07393 6.70801 2.78011 -119.58169 1069.49572
|
|
1460.0000 -128.91401 -121.08544 7.82857 2.73574 -120.21559 1068.48828
|
|
1465.0000 -127.68691 -120.30681 7.38010 2.65786 -121.32813 968.59514
|
|
1470.0000 -126.63537 -118.79588 7.83949 2.78421 -119.52310 1062.33476
|
|
1475.0000 -125.86263 -116.36233 9.50030 2.92849 -117.46178 1188.43315
|
|
1480.0000 -125.79979 -117.50699 8.29280 2.90931 -117.73577 1167.77455
|
|
1485.0000 -127.08119 -118.97454 8.10664 2.82431 -118.95020 1073.28666
|
|
1490.0000 -127.44629 -120.09519 7.35110 2.79369 -119.38766 1101.56104
|
|
1495.0000 -124.84640 -115.95329 8.89311 2.86470 -118.37315 1115.14146
|
|
1500.0000 -126.03503 -119.41698 6.61804 2.90172 -117.84430 1110.06973
|
|
FREEZING PROCESS: loop number 7 T-loop= 1070.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1070.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.90095 0.88825 -2.80965
|
|
force_rgl> df(natom) -1.19988 -3.79403 -1.92835
|
|
1505.0000 -127.94051 -120.63268 7.30782 2.74536 -120.07815 993.60945
|
|
1510.0000 -127.99752 -119.59103 8.40649 2.73067 -120.28804 1035.82384
|
|
1515.0000 -127.47095 -119.00549 8.46546 2.77966 -119.58813 1058.08279
|
|
1520.0000 -126.41499 -119.59167 6.82333 2.86461 -118.37446 1143.74638
|
|
1525.0000 -127.60639 -119.53471 8.07168 2.72168 -120.41641 1052.98446
|
|
1530.0000 -127.83552 -119.83955 7.99597 2.75732 -119.90723 1031.75575
|
|
1535.0000 -126.88850 -119.00474 7.88376 2.80674 -119.20126 1069.54608
|
|
1540.0000 -126.35917 -118.85243 7.50673 2.80983 -119.15700 1098.35259
|
|
1545.0000 -125.72138 -118.61110 7.11028 2.79304 -119.39691 1044.00602
|
|
1550.0000 -126.54288 -118.95508 7.58780 2.79074 -119.42976 1055.80811
|
|
1555.0000 -126.29611 -119.60257 6.69354 2.81030 -119.15027 1061.87150
|
|
1560.0000 -127.09026 -118.14161 8.94865 2.88288 -118.11337 1146.42418
|
|
1565.0000 -126.75328 -117.46731 9.28597 2.84948 -118.59055 1116.76936
|
|
1570.0000 -125.39647 -117.97426 7.42220 2.89448 -117.94774 1141.69581
|
|
1575.0000 -127.20099 -120.51027 6.69072 2.79404 -119.38258 1085.26686
|
|
1580.0000 -127.88063 -119.16379 8.71683 2.87452 -118.23279 1141.45450
|
|
1585.0000 -125.88654 -118.09376 7.79278 2.80178 -119.27205 1083.28266
|
|
1590.0000 -127.42083 -119.16679 8.25404 2.79355 -119.38969 1083.95900
|
|
1595.0000 -127.41289 -118.49558 8.91731 2.82489 -118.94192 1118.31675
|
|
1600.0000 -127.71476 -121.29708 6.41767 2.74534 -120.07844 1028.02074
|
|
1605.0000 -126.93355 -119.10921 7.82433 2.74841 -120.03458 1053.14651
|
|
1610.0000 -127.81414 -120.68670 7.12744 2.78998 -119.44070 1088.21867
|
|
1615.0000 -127.33058 -119.13045 8.20013 2.78613 -119.49570 1055.12255
|
|
1620.0000 -127.34361 -120.16765 7.17596 2.82893 -118.88412 1136.38448
|
|
1625.0000 -126.25295 -118.82572 7.42723 2.74284 -120.11407 1040.02313
|
|
1630.0000 -126.77501 -118.11095 8.66406 2.83343 -118.81985 1089.15200
|
|
1635.0000 -125.18801 -118.18186 7.00615 2.90117 -117.85205 1158.84303
|
|
1640.0000 -127.14241 -120.30798 6.83443 2.78343 -119.53429 1091.55807
|
|
1645.0000 -127.07291 -119.26970 7.80321 2.76148 -119.84782 1042.83485
|
|
1650.0000 -127.13028 -120.89210 6.23817 2.79299 -119.39764 1075.58760
|
|
1655.0000 -125.80208 -118.65894 7.14315 2.81565 -119.07394 1117.94233
|
|
1660.0000 -127.70390 -119.94280 7.76110 2.77435 -119.66393 1039.40829
|
|
1665.0000 -126.17635 -119.84901 6.32734 2.81124 -119.13696 1033.68968
|
|
1670.0000 -128.29071 -122.09203 6.19868 2.69214 -120.83840 994.92239
|
|
1675.0000 -128.06613 -120.39550 7.67062 2.60104 -122.13998 921.41954
|
|
1680.0000 -126.54622 -119.98304 6.56318 2.75677 -119.91505 1030.92862
|
|
1685.0000 -126.88033 -118.31865 8.56169 2.77464 -119.65982 1045.11031
|
|
1690.0000 -125.95956 -118.87528 7.08428 2.84120 -118.70890 1148.48876
|
|
1695.0000 -127.78436 -120.07579 7.70857 2.86249 -118.40479 1130.60212
|
|
1700.0000 -127.74163 -120.79010 6.95153 2.70994 -120.58416 1032.07279
|
|
1705.0000 -125.47228 -119.97614 5.49614 2.79533 -119.36414 1056.95167
|
|
1710.0000 -125.85857 -118.75668 7.10189 2.83432 -118.80715 1078.03892
|
|
1715.0000 -125.88613 -119.18181 6.70432 2.81045 -119.14822 1096.40933
|
|
1720.0000 -127.91804 -121.63959 6.27845 2.70163 -120.70281 998.31796
|
|
1725.0000 -126.50495 -120.20622 6.29873 2.61271 -121.97316 939.82340
|
|
1730.0000 -126.82699 -119.30756 7.51943 2.81101 -119.14020 1086.04554
|
|
1735.0000 -126.46009 -121.20948 5.25060 2.74168 -120.13067 1030.01461
|
|
1740.0000 -127.10508 -120.69674 6.40834 2.71945 -120.44823 1016.42039
|
|
1745.0000 -128.42524 -122.40002 6.02522 2.67958 -121.01790 998.15809
|
|
1750.0000 -126.96117 -120.13438 6.82679 2.67943 -121.01996 982.59135
|
|
FREEZING PROCESS: loop number 8 T-loop= 1045.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1045.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.11996 -0.75065 -0.39494
|
|
force_rgl> df(natom) -6.22617 4.54156 1.35505
|
|
1755.0000 -125.97903 -118.45674 7.52229 2.85084 -118.57110 1133.79533
|
|
1760.0000 -127.81546 -120.32365 7.49181 2.76715 -119.76678 1067.58721
|
|
1765.0000 -128.18838 -121.20725 6.98113 2.71555 -120.50407 1004.54374
|
|
1770.0000 -126.81535 -120.24325 6.57211 2.74353 -120.10428 1021.23642
|
|
1775.0000 -128.57425 -122.01794 6.55631 2.70540 -120.64896 1028.72085
|
|
1780.0000 -127.37134 -120.56681 6.80452 2.67323 -121.10861 960.98185
|
|
1785.0000 -127.91776 -121.79624 6.12152 2.69051 -120.86170 979.63887
|
|
1790.0000 -127.47007 -120.78690 6.68317 2.69488 -120.79927 946.45868
|
|
1795.0000 -127.46333 -121.37201 6.09132 2.66617 -121.20951 971.40583
|
|
1800.0000 -128.70228 -122.15679 6.54550 2.72788 -120.32781 1019.43719
|
|
1805.0000 -129.34919 -121.44488 7.90431 2.68540 -120.93474 1001.55443
|
|
1810.0000 -127.26340 -119.89768 7.36572 2.68127 -120.99376 963.93850
|
|
1815.0000 -128.15205 -120.92559 7.22646 2.65261 -121.40323 975.73650
|
|
1820.0000 -126.87765 -119.50343 7.37421 2.71932 -120.45007 1028.34186
|
|
1825.0000 -127.16390 -119.69100 7.47290 2.83092 -118.85572 1065.43739
|
|
1830.0000 -126.30175 -118.61526 7.68648 2.72886 -120.31391 1029.73329
|
|
1835.0000 -124.07860 -117.64115 6.43745 2.79225 -119.40828 1061.77000
|
|
1840.0000 -124.11694 -117.13155 6.98539 2.93647 -117.34773 1123.27984
|
|
1845.0000 -127.39073 -119.57692 7.81381 2.83032 -118.86435 1075.20793
|
|
1850.0000 -126.09631 -117.63873 8.45758 2.77444 -119.66273 1054.93159
|
|
1855.0000 -127.00723 -119.54728 7.45995 2.78720 -119.48039 1078.59829
|
|
1860.0000 -128.07500 -118.87971 9.19528 2.80291 -119.25598 1099.97404
|
|
1865.0000 -128.27806 -120.66486 7.61320 2.75244 -119.97703 1052.39576
|
|
1870.0000 -129.82313 -122.46490 7.35823 2.61094 -121.99855 925.38997
|
|
1875.0000 -125.63725 -120.42273 5.21453 2.64989 -121.44201 974.68120
|
|
1880.0000 -125.33274 -119.32996 6.00278 2.76705 -119.76826 1034.76663
|
|
1885.0000 -127.91387 -120.95412 6.95974 2.75705 -119.91113 1025.30499
|
|
1890.0000 -126.73977 -120.16213 6.57764 2.74619 -120.06628 1034.65928
|
|
1895.0000 -127.43576 -119.37216 8.06361 2.75866 -119.88812 1013.14718
|
|
1900.0000 -126.11715 -119.65804 6.45911 2.75352 -119.96156 1033.24064
|
|
1905.0000 -125.57646 -117.20745 8.36900 2.88974 -118.01547 1180.81299
|
|
1910.0000 -127.86404 -120.36818 7.49586 2.85198 -118.55493 1146.06272
|
|
1915.0000 -128.31702 -121.48458 6.83244 2.66695 -121.19836 980.15592
|
|
1920.0000 -125.96318 -119.15459 6.80859 2.77471 -119.65879 1030.93959
|
|
1925.0000 -126.89290 -119.93089 6.96201 2.77188 -119.69923 1032.84527
|
|
1930.0000 -126.47852 -118.71119 7.76733 2.81043 -119.14850 1087.76739
|
|
1935.0000 -124.52191 -117.62697 6.89494 2.86104 -118.42544 1109.68063
|
|
1940.0000 -125.28467 -118.90413 6.38053 2.88026 -118.15088 1135.25127
|
|
1945.0000 -125.90528 -119.85114 6.05414 2.76349 -119.81906 1031.95617
|
|
1950.0000 -127.10483 -119.46759 7.63724 2.79604 -119.35402 1089.15009
|
|
1955.0000 -127.69267 -119.37210 8.32057 2.79829 -119.32188 1085.02913
|
|
1960.0000 -127.27993 -120.64542 6.63451 2.81074 -119.14409 1055.99697
|
|
1965.0000 -128.94710 -122.53041 6.41670 2.58792 -122.32742 904.01114
|
|
1970.0000 -126.71534 -120.60435 6.11099 2.62227 -121.83661 955.33064
|
|
1975.0000 -127.21284 -121.65357 5.55927 2.71652 -120.49015 1034.06976
|
|
1980.0000 -127.38158 -120.72348 6.65810 2.68965 -120.87401 973.21730
|
|
1985.0000 -127.27513 -118.73509 8.54004 2.76873 -119.74420 1028.41797
|
|
1990.0000 -125.81262 -118.72473 7.08790 2.84559 -118.64624 1085.37619
|
|
1995.0000 -128.10478 -120.90438 7.20040 2.70152 -120.70441 1013.85040
|
|
2000.0000 -128.61754 -121.90177 6.71577 2.64333 -121.53583 959.53110
|
|
FREEZING PROCESS: loop number 9 T-loop= 1020.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1020.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.87205 -2.08130 -0.99773
|
|
force_rgl> df(natom) 3.02452 1.71504 0.64997
|
|
2005.0000 -128.14677 -120.42765 7.71913 2.69464 -120.80270 1002.89729
|
|
2010.0000 -125.29157 -118.29112 7.00045 2.74229 -120.12197 1014.27279
|
|
2015.0000 -126.60003 -119.74418 6.85584 2.83683 -118.77125 1070.96060
|
|
2020.0000 -127.32846 -118.98254 8.34592 2.76445 -119.80533 1029.89468
|
|
2025.0000 -126.83090 -119.49816 7.33274 2.80952 -119.16142 1098.40433
|
|
2030.0000 -128.05912 -120.99279 7.06633 2.73254 -120.26120 1019.66588
|
|
2035.0000 -129.06903 -121.84854 7.22048 2.65882 -121.31452 989.41990
|
|
2040.0000 -128.30159 -120.41328 7.88831 2.66648 -121.20510 978.28933
|
|
2045.0000 -127.50479 -118.84687 8.65792 2.74200 -120.12613 1055.43614
|
|
2050.0000 -125.48342 -115.79289 9.69053 2.89193 -117.98418 1173.81741
|
|
2055.0000 -125.63512 -118.89040 6.74471 2.96562 -116.93130 1210.26282
|
|
2060.0000 -127.53757 -119.81394 7.72363 2.74544 -120.07702 1063.28722
|
|
2065.0000 -126.74677 -118.95447 7.79230 2.72681 -120.34317 1013.72688
|
|
2070.0000 -127.72208 -121.10232 6.61976 2.75701 -119.91170 1075.69464
|
|
2075.0000 -128.57362 -120.21720 8.35642 2.67347 -121.10511 964.69361
|
|
2080.0000 -127.46059 -118.51034 8.95025 2.84555 -118.64672 1107.88725
|
|
2085.0000 -128.29670 -119.99259 8.30411 2.82492 -118.94141 1133.52974
|
|
2090.0000 -127.54881 -120.55557 6.99324 2.76833 -119.75001 1041.74672
|
|
2095.0000 -128.21043 -118.76127 9.44915 2.79962 -119.30286 1111.78837
|
|
2100.0000 -127.34360 -119.58106 7.76254 2.80572 -119.21580 1097.00823
|
|
2105.0000 -126.53664 -120.90885 5.62780 2.71598 -120.49792 1008.34231
|
|
2110.0000 -129.62263 -123.64485 5.97778 2.57571 -122.50187 913.24831
|
|
2115.0000 -129.68651 -122.92349 6.76302 2.52796 -123.18405 871.48132
|
|
2120.0000 -128.67334 -121.22335 7.44999 2.59503 -122.22581 913.80184
|
|
2125.0000 -127.24809 -120.51271 6.73537 2.67648 -121.06222 987.12866
|
|
2130.0000 -127.72279 -120.38939 7.33340 2.75668 -119.91645 1036.92038
|
|
2135.0000 -127.12273 -120.88763 6.23510 2.75553 -119.93276 1054.08759
|
|
2140.0000 -126.92059 -119.68628 7.23431 2.69393 -120.81285 999.85165
|
|
2145.0000 -127.76398 -121.71766 6.04632 2.67503 -121.08295 1006.11059
|
|
2150.0000 -125.85935 -119.45095 6.40840 2.65179 -121.41489 958.25640
|
|
2155.0000 -126.77962 -118.38368 8.39595 2.80532 -119.22150 1031.17730
|
|
2160.0000 -128.17875 -120.52427 7.65448 2.79098 -119.42631 1059.61702
|
|
2165.0000 -127.98759 -120.16713 7.82046 2.71981 -120.44310 1036.47651
|
|
2170.0000 -127.34022 -120.65454 6.68568 2.77989 -119.58486 1058.44520
|
|
2175.0000 -128.78122 -121.37648 7.40474 2.63210 -121.69616 940.22804
|
|
2180.0000 -128.46409 -121.29099 7.17310 2.70621 -120.63738 1016.85588
|
|
2185.0000 -126.98041 -119.99245 6.98796 2.69725 -120.76545 1019.71888
|
|
2190.0000 -126.94300 -120.59670 6.34630 2.73120 -120.28045 1011.33656
|
|
2195.0000 -129.32624 -121.23895 8.08728 2.65649 -121.34779 964.44144
|
|
2200.0000 -128.06047 -119.98631 8.07416 2.67120 -121.13763 955.86284
|
|
2205.0000 -127.63083 -121.58772 6.04311 2.71382 -120.52874 1019.22984
|
|
2210.0000 -128.99635 -122.68880 6.30755 2.56737 -122.62100 901.51424
|
|
2215.0000 -129.68350 -123.23141 6.45209 2.53826 -123.03690 916.06636
|
|
2220.0000 -127.83045 -121.35908 6.47137 2.54254 -122.97574 905.67219
|
|
2225.0000 -127.80172 -121.71541 6.08631 2.64292 -121.54158 976.65334
|
|
2230.0000 -127.63012 -120.71973 6.91039 2.66856 -121.17526 1006.95815
|
|
2235.0000 -127.10894 -119.99761 7.11134 2.72602 -120.35436 1002.47326
|
|
2240.0000 -128.11315 -120.11007 8.00308 2.77495 -119.65532 1073.03914
|
|
2245.0000 -125.86773 -119.48462 6.38311 2.77044 -119.71978 1072.64422
|
|
2250.0000 -127.24712 -119.37747 7.86966 2.86474 -118.37261 1117.82006
|
|
FREEZING PROCESS: loop number 10 T-loop= 995.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 995.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.52897 -1.45568 -2.66338
|
|
force_rgl> df(natom) 0.88968 3.04025 0.79900
|
|
2255.0000 -127.55972 -120.46916 7.09056 2.74567 -120.07375 1051.70509
|
|
2260.0000 -128.00777 -122.07884 5.92893 2.70680 -120.62896 1025.38087
|
|
2265.0000 -127.14754 -119.98902 7.15851 2.67850 -121.03328 988.97188
|
|
2270.0000 -128.06089 -120.51146 7.54942 2.75979 -119.87203 1048.13466
|
|
2275.0000 -127.82562 -121.03658 6.78903 2.73574 -120.21561 1006.25443
|
|
2280.0000 -128.95790 -121.46314 7.49477 2.61332 -121.96448 955.19455
|
|
2285.0000 -126.83153 -120.97795 5.85358 2.66584 -121.21414 975.12193
|
|
2290.0000 -125.18096 -118.59664 6.58433 2.76468 -119.80216 1033.39895
|
|
2295.0000 -126.91796 -119.20782 7.71014 2.87236 -118.26374 1103.43206
|
|
2300.0000 -126.19959 -119.95990 6.23968 2.76928 -119.73638 1011.19220
|
|
2305.0000 -127.99569 -121.23146 6.76423 2.69531 -120.79313 992.29926
|
|
2310.0000 -128.18545 -121.05782 7.12763 2.64357 -121.53240 972.41626
|
|
2315.0000 -128.79515 -121.24811 7.54704 2.62276 -121.82966 982.87835
|
|
2320.0000 -127.51802 -121.09946 6.41857 2.71457 -120.51799 1039.18123
|
|
2325.0000 -128.47241 -121.53523 6.93717 2.60450 -122.09053 927.44779
|
|
2330.0000 -126.69418 -119.43137 7.26281 2.76500 -119.79748 1080.75889
|
|
2335.0000 -127.42566 -119.75355 7.67211 2.82251 -118.97587 1079.97117
|
|
2340.0000 -130.09289 -123.08450 7.00839 2.65050 -121.43334 968.05261
|
|
2345.0000 -129.54253 -124.36154 5.18100 2.52121 -123.28048 871.74612
|
|
2350.0000 -126.46880 -120.10842 6.36039 2.63592 -121.64159 930.63094
|
|
2355.0000 -126.89326 -119.06484 7.82842 2.78916 -119.45239 1019.15120
|
|
2360.0000 -125.76425 -119.64852 6.11574 2.76189 -119.84191 1072.71716
|
|
2365.0000 -126.94859 -119.69117 7.25743 2.74859 -120.03198 1065.83901
|
|
2370.0000 -128.66210 -122.18412 6.47797 2.72495 -120.36966 1006.76915
|
|
2375.0000 -129.05983 -122.53408 6.52575 2.57049 -122.57637 910.80397
|
|
2380.0000 -128.23058 -121.96562 6.26495 2.64917 -121.45240 993.79684
|
|
2385.0000 -127.91593 -120.72749 7.18844 2.61102 -121.99739 933.17644
|
|
2390.0000 -128.27102 -122.10855 6.16246 2.65263 -121.40295 956.42416
|
|
2395.0000 -126.11173 -120.24506 5.86667 2.61000 -122.01193 941.11691
|
|
2400.0000 -126.79232 -119.63646 7.15586 2.72951 -120.30458 1051.87194
|
|
2405.0000 -127.82081 -119.93998 7.88083 2.75833 -119.89280 1025.77181
|
|
2410.0000 -126.83358 -120.26612 6.56747 2.73501 -120.22602 1022.78182
|
|
2415.0000 -127.87611 -121.57866 6.29745 2.75774 -119.90130 1029.63201
|
|
2420.0000 -125.90118 -119.59534 6.30584 2.71694 -120.48416 986.84165
|
|
2425.0000 -129.13545 -120.93728 8.19818 2.73953 -120.16141 1051.77989
|
|
2430.0000 -129.06001 -121.13563 7.92438 2.67566 -121.07385 1033.10005
|
|
2435.0000 -127.96654 -122.03709 5.92945 2.64482 -121.51445 943.06071
|
|
2440.0000 -126.76379 -121.22666 5.53713 2.64689 -121.48488 934.01719
|
|
2445.0000 -129.67774 -122.18284 7.49490 2.62766 -121.75958 938.32853
|
|
2450.0000 -127.30942 -121.50772 5.80170 2.67786 -121.04244 1004.78942
|
|
2455.0000 -129.09605 -123.79420 5.30185 2.60864 -122.03141 942.06805
|
|
2460.0000 -128.13473 -121.36833 6.76640 2.62023 -121.86574 929.23683
|
|
2465.0000 -128.72094 -122.18552 6.53542 2.63386 -121.67111 955.88048
|
|
2470.0000 -130.25466 -122.71603 7.53863 2.55670 -122.77345 901.72568
|
|
2475.0000 -127.43159 -120.11180 7.31979 2.64387 -121.52799 975.41614
|
|
2480.0000 -126.09348 -119.06179 7.03170 2.80461 -119.23157 1088.82121
|
|
2485.0000 -128.11958 -119.98991 8.12967 2.76399 -119.81200 1037.59230
|
|
2490.0000 -127.62548 -120.92108 6.70440 2.71450 -120.51899 997.69851
|
|
2495.0000 -127.76097 -119.97536 7.78562 2.74095 -120.14115 1036.00526
|
|
2500.0000 -129.76308 -122.58561 7.17747 2.64666 -121.48815 977.32223
|
|
FREEZING PROCESS: loop number 11 T-loop= 970.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 970.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.94829 1.57422 -0.42293
|
|
force_rgl> df(natom) 7.11372 1.22744 -0.75225
|
|
2505.0000 -128.54052 -120.77466 7.76586 2.60545 -122.07695 969.94268
|
|
2510.0000 -129.10554 -121.86427 7.24127 2.62682 -121.77171 982.14913
|
|
2515.0000 -127.73858 -122.26146 5.47712 2.60002 -122.15451 907.27193
|
|
2520.0000 -128.34630 -122.66103 5.68527 2.58678 -122.34368 897.54593
|
|
2525.0000 -128.86372 -122.21787 6.64585 2.60344 -122.10573 926.01973
|
|
2530.0000 -127.91093 -120.61856 7.29237 2.67937 -121.02083 998.18118
|
|
2535.0000 -125.67857 -120.14171 5.53686 2.76886 -119.74241 1055.86358
|
|
2540.0000 -128.30500 -120.57611 7.72889 2.74671 -120.05881 996.87579
|
|
2545.0000 -125.25546 -117.72853 7.52693 2.77824 -119.60839 1103.88099
|
|
2550.0000 -127.72542 -119.77101 7.95441 2.90693 -117.76981 1185.49367
|
|
2555.0000 -128.24150 -121.12753 7.11397 2.69913 -120.73852 1039.57668
|
|
2560.0000 -129.28745 -121.69003 7.59742 2.67885 -121.02827 964.79736
|
|
2565.0000 -128.87020 -123.46439 5.40581 2.61233 -121.97865 934.73142
|
|
2570.0000 -126.82188 -120.06304 6.75883 2.59972 -122.15888 917.21552
|
|
2575.0000 -129.50343 -123.13224 6.37119 2.62663 -121.77433 998.41653
|
|
2580.0000 -129.30038 -123.20343 6.09695 2.63708 -121.62510 960.71093
|
|
2585.0000 -127.51429 -119.80297 7.71132 2.60811 -122.03897 949.09914
|
|
2590.0000 -129.21550 -121.52847 7.68702 2.68107 -120.99655 964.06313
|
|
2595.0000 -126.80997 -121.17312 5.63684 2.62428 -121.80793 958.76337
|
|
2600.0000 -128.36809 -122.34047 6.02762 2.62871 -121.74461 925.10520
|
|
2605.0000 -130.36956 -124.59658 5.77298 2.52803 -123.18296 857.86742
|
|
2610.0000 -128.67116 -122.47375 6.19741 2.52416 -123.23832 895.73146
|
|
2615.0000 -127.94553 -121.60767 6.33786 2.63418 -121.66653 955.47733
|
|
2620.0000 -130.78108 -123.63917 7.14190 2.56308 -122.68233 909.03929
|
|
2625.0000 -128.52081 -121.86503 6.65578 2.58852 -122.31889 926.28152
|
|
2630.0000 -130.40621 -123.48582 6.92039 2.54645 -122.91991 893.93051
|
|
2635.0000 -129.52315 -123.85169 5.67146 2.56796 -122.61262 926.13008
|
|
2640.0000 -129.41744 -124.24722 5.17022 2.50059 -123.57509 890.11628
|
|
2645.0000 -128.35439 -122.19416 6.16023 2.51079 -123.42932 860.74069
|
|
2650.0000 -127.34332 -119.34892 7.99441 2.67402 -121.09726 1006.43746
|
|
2655.0000 -128.61370 -121.18926 7.42444 2.70357 -120.67510 1040.13121
|
|
2660.0000 -126.96128 -121.03370 5.92758 2.63770 -121.61620 969.30506
|
|
2665.0000 -128.46947 -122.60255 5.86693 2.63418 -121.66643 962.33381
|
|
2670.0000 -130.10594 -123.70823 6.39772 2.54683 -122.91440 868.18319
|
|
2675.0000 -127.78548 -122.58436 5.20112 2.52658 -123.20379 869.88263
|
|
2680.0000 -128.51380 -120.67635 7.83745 2.56828 -122.60801 921.61628
|
|
2685.0000 -129.24577 -121.59513 7.65064 2.71050 -120.57612 1008.68152
|
|
2690.0000 -128.79957 -122.89609 5.90348 2.58497 -122.36953 909.20995
|
|
2695.0000 -128.65323 -122.63908 6.01416 2.51778 -123.32950 862.28024
|
|
2700.0000 -128.66973 -121.64533 7.02440 2.63971 -121.58753 962.55185
|
|
2705.0000 -127.08141 -120.68595 6.39546 2.71426 -120.52248 976.50982
|
|
2710.0000 -128.51965 -120.21503 8.30462 2.71307 -120.53940 1001.29576
|
|
2715.0000 -128.93112 -122.41189 6.51922 2.63572 -121.64456 976.39902
|
|
2720.0000 -127.70120 -119.89874 7.80246 2.65509 -121.36770 984.18707
|
|
2725.0000 -128.12594 -120.43309 7.69285 2.73096 -120.28386 1029.59831
|
|
2730.0000 -127.76623 -121.20814 6.55809 2.67426 -121.09395 1022.55075
|
|
2735.0000 -128.09450 -121.96722 6.12728 2.61162 -121.98880 946.48563
|
|
2740.0000 -128.81672 -122.18981 6.62691 2.62557 -121.78947 935.54165
|
|
2745.0000 -127.84649 -121.52887 6.31762 2.64431 -121.52183 964.08121
|
|
2750.0000 -129.01204 -122.33123 6.68081 2.61516 -121.93827 939.87023
|
|
FREEZING PROCESS: loop number 12 T-loop= 945.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 945.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.90912 -4.07521 1.88205
|
|
force_rgl> df(natom) -0.67933 2.86445 1.94713
|
|
2755.0000 -129.32563 -122.30531 7.02032 2.55371 -122.81608 897.18462
|
|
2760.0000 -127.56997 -121.19344 6.37653 2.59796 -122.18395 955.93107
|
|
2765.0000 -128.01240 -121.29604 6.71636 2.71352 -120.53305 1027.41170
|
|
2770.0000 -126.78043 -121.02818 5.75225 2.76718 -119.76643 1012.88313
|
|
2775.0000 -127.61200 -120.89202 6.71998 2.72620 -120.35187 1029.15918
|
|
2780.0000 -126.55616 -120.66028 5.89588 2.72577 -120.35793 1000.57160
|
|
2785.0000 -126.52328 -120.04086 6.48242 2.75844 -119.89123 1036.69084
|
|
2790.0000 -126.85068 -119.97084 6.87985 2.79437 -119.37794 1052.52426
|
|
2795.0000 -127.06573 -120.42317 6.64256 2.71964 -120.44553 975.54221
|
|
2800.0000 -128.21338 -122.10173 6.11165 2.70836 -120.60677 1021.76406
|
|
2805.0000 -128.93558 -123.62691 5.30867 2.61602 -121.92588 945.38392
|
|
2810.0000 -129.78291 -124.02417 5.75874 2.49754 -123.61857 828.50296
|
|
2815.0000 -130.72774 -125.05607 5.67167 2.43977 -124.44397 814.50695
|
|
2820.0000 -129.14953 -124.00501 5.14452 2.41526 -124.79416 804.10816
|
|
2825.0000 -129.70716 -122.89948 6.80768 2.56685 -122.62836 908.98162
|
|
2830.0000 -127.96266 -120.61651 7.34615 2.64959 -121.44640 953.26783
|
|
2835.0000 -129.43977 -123.12173 6.31803 2.61833 -121.89291 968.91988
|
|
2840.0000 -128.10795 -122.47492 5.63303 2.47706 -123.91116 822.58975
|
|
2845.0000 -127.63249 -121.41613 6.21637 2.58568 -122.35941 937.81896
|
|
2850.0000 -128.62875 -121.33625 7.29250 2.67368 -121.10213 953.70327
|
|
2855.0000 -128.68143 -122.62164 6.05979 2.56790 -122.61349 899.41835
|
|
2860.0000 -127.52378 -120.86291 6.66086 2.63497 -121.65523 970.47598
|
|
2865.0000 -127.34817 -121.83749 5.51068 2.69276 -120.82962 1015.95861
|
|
2870.0000 -128.89049 -122.03649 6.85399 2.58163 -122.41730 907.64028
|
|
2875.0000 -128.41669 -121.58757 6.82912 2.61893 -121.88441 895.77450
|
|
2880.0000 -128.79349 -121.86095 6.93254 2.61794 -121.89848 927.52169
|
|
2885.0000 -127.94786 -121.57782 6.37004 2.69946 -120.73388 1002.45301
|
|
2890.0000 -129.07017 -123.04621 6.02396 2.58996 -122.29832 881.71391
|
|
2895.0000 -128.92967 -121.74315 7.18653 2.58832 -122.32172 904.54504
|
|
2900.0000 -130.18266 -122.77948 7.40318 2.55571 -122.78751 903.26907
|
|
2905.0000 -128.42757 -121.37322 7.05436 2.61788 -121.89941 958.84303
|
|
2910.0000 -128.45723 -122.96700 5.49024 2.60778 -122.04363 937.38105
|
|
2915.0000 -129.50314 -122.92535 6.57779 2.56329 -122.67928 917.12503
|
|
2920.0000 -127.90060 -121.65376 6.24684 2.59899 -122.16920 928.22292
|
|
2925.0000 -129.69695 -122.42982 7.26712 2.60974 -122.01562 933.83196
|
|
2930.0000 -129.99430 -123.28163 6.71267 2.54750 -122.90485 918.83906
|
|
2935.0000 -130.06369 -122.25302 7.81067 2.56085 -122.71417 925.69726
|
|
2940.0000 -128.53116 -121.67020 6.86096 2.59767 -122.18815 918.21181
|
|
2945.0000 -128.02986 -121.19960 6.83025 2.64058 -121.57506 959.43129
|
|
2950.0000 -128.36096 -121.74413 6.61684 2.60111 -122.13902 906.17942
|
|
2955.0000 -128.62377 -121.48666 7.13711 2.66875 -121.17254 975.97257
|
|
2960.0000 -128.87815 -122.58502 6.29313 2.64103 -121.56859 934.12269
|
|
2965.0000 -129.38199 -122.69518 6.68681 2.59341 -122.24901 949.06152
|
|
2970.0000 -128.65452 -122.62871 6.02582 2.57986 -122.44252 910.82686
|
|
2975.0000 -127.88082 -121.56961 6.31121 2.55592 -122.78461 910.59726
|
|
2980.0000 -129.21953 -122.90073 6.31880 2.57936 -122.44963 890.16365
|
|
2985.0000 -129.15869 -123.66671 5.49197 2.51679 -123.34357 885.40549
|
|
2990.0000 -127.61709 -120.25849 7.35860 2.64673 -121.48719 952.37380
|
|
2995.0000 -127.58773 -121.19691 6.39082 2.66644 -121.20564 963.80871
|
|
3000.0000 -127.70452 -121.47671 6.22781 2.62355 -121.81843 978.49209
|
|
FREEZING PROCESS: loop number 13 T-loop= 920.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 920.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.55106 -0.09209 0.24472
|
|
force_rgl> df(natom) 1.72473 2.42441 6.30066
|
|
3005.0000 -127.14397 -120.14650 6.99747 2.68447 -120.94798 932.45609
|
|
3010.0000 -129.29268 -122.52668 6.76600 2.64612 -121.49593 971.72337
|
|
3015.0000 -130.01267 -124.32765 5.68502 2.49247 -123.69099 856.64950
|
|
3020.0000 -129.23767 -123.01952 6.21815 2.48342 -123.82034 830.94804
|
|
3025.0000 -128.62775 -122.77564 5.85212 2.54785 -122.89990 903.31723
|
|
3030.0000 -128.36990 -122.42466 5.94524 2.60683 -122.05730 906.48282
|
|
3035.0000 -127.20362 -121.87917 5.32445 2.55805 -122.75413 881.37827
|
|
3040.0000 -127.62255 -120.61701 7.00554 2.58159 -122.41779 872.67810
|
|
3045.0000 -128.25485 -121.74306 6.51179 2.70745 -120.61976 1002.14287
|
|
3050.0000 -128.81392 -122.53303 6.28089 2.55857 -122.74670 898.77108
|
|
3055.0000 -128.42197 -121.67466 6.74731 2.62665 -121.77402 987.62882
|
|
3060.0000 -128.08493 -121.20096 6.88397 2.68306 -120.96815 975.12500
|
|
3065.0000 -127.24339 -120.57135 6.67204 2.69521 -120.79452 977.72820
|
|
3070.0000 -127.99573 -122.71085 5.28488 2.57253 -122.54723 878.07307
|
|
3075.0000 -127.62501 -121.90786 5.71715 2.65777 -121.32943 978.36516
|
|
3080.0000 -127.38549 -121.99981 5.38568 2.57664 -122.48859 914.21777
|
|
3085.0000 -128.00476 -121.29468 6.71007 2.67972 -121.01585 981.05982
|
|
3090.0000 -127.97112 -122.12754 5.84359 2.62696 -121.76972 959.52540
|
|
3095.0000 -129.06789 -121.95320 7.11469 2.59112 -122.28169 903.80497
|
|
3100.0000 -125.79154 -120.57999 5.21154 2.65509 -121.36779 960.39840
|
|
3105.0000 -127.53191 -119.63537 7.89654 2.75910 -119.88185 1037.65019
|
|
3110.0000 -129.45036 -122.24655 7.20380 2.64621 -121.49463 964.19369
|
|
3115.0000 -128.82079 -122.08488 6.73591 2.57914 -122.45288 892.58031
|
|
3120.0000 -129.53852 -123.43220 6.10632 2.50901 -123.45479 843.67126
|
|
3125.0000 -129.46005 -122.59566 6.86439 2.50051 -123.57624 867.38157
|
|
3130.0000 -130.72001 -124.75369 5.96632 2.53892 -123.02743 910.59759
|
|
3135.0000 -129.25925 -123.57265 5.68660 2.48499 -123.79794 851.98997
|
|
3140.0000 -130.25105 -123.58272 6.66833 2.51494 -123.36998 874.21007
|
|
3145.0000 -129.28884 -121.70472 7.58412 2.53244 -123.12006 875.01435
|
|
3150.0000 -129.70710 -122.67195 7.03515 2.56729 -122.62209 905.58768
|
|
3155.0000 -129.21101 -123.42276 5.78825 2.55129 -122.85066 922.02702
|
|
3160.0000 -127.48633 -120.50701 6.97932 2.63649 -121.63354 978.88679
|
|
3165.0000 -128.77110 -121.47035 7.30075 2.63988 -121.58512 942.29872
|
|
3170.0000 -128.92165 -122.76560 6.15605 2.58146 -122.41970 904.95735
|
|
3175.0000 -129.28616 -123.13435 6.15180 2.56641 -122.63471 908.88252
|
|
3180.0000 -128.95710 -122.16000 6.79710 2.56323 -122.68011 898.95383
|
|
3185.0000 -129.27407 -122.77697 6.49710 2.62948 -121.73369 960.68231
|
|
3190.0000 -128.25008 -122.11160 6.13848 2.54207 -122.98241 884.62990
|
|
3195.0000 -129.23395 -122.87550 6.35845 2.55312 -122.82460 901.90523
|
|
3200.0000 -126.82617 -121.09928 5.72689 2.64001 -121.58327 973.47998
|
|
3205.0000 -127.46131 -120.72286 6.73846 2.69044 -120.86276 999.81805
|
|
3210.0000 -127.05581 -121.42870 5.62711 2.69635 -120.77831 982.52463
|
|
3215.0000 -127.34448 -121.10544 6.23904 2.69942 -120.73450 1006.92415
|
|
3220.0000 -128.07182 -122.24723 5.82458 2.63996 -121.58397 946.15898
|
|
3225.0000 -128.70931 -122.66834 6.04098 2.60197 -122.12661 916.75371
|
|
3230.0000 -129.98369 -123.94363 6.04005 2.52792 -123.18466 884.79528
|
|
3235.0000 -128.92764 -122.64081 6.28683 2.56116 -122.70970 900.53497
|
|
3240.0000 -129.06572 -122.60670 6.45902 2.56494 -122.65566 908.01018
|
|
3245.0000 -128.09194 -121.14030 6.95164 2.64525 -121.50834 978.08207
|
|
3250.0000 -127.26157 -120.48011 6.78146 2.73476 -120.22960 1025.34755
|
|
FREEZING PROCESS: loop number 14 T-loop= 895.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 895.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.24997 0.75204 2.44860
|
|
force_rgl> df(natom) 2.31568 0.79064 -0.28321
|
|
3255.0000 -128.44076 -122.41897 6.02179 2.68737 -120.90665 983.53359
|
|
3260.0000 -127.98747 -121.33623 6.65124 2.62487 -121.79946 916.18670
|
|
3265.0000 -130.11160 -122.87089 7.24072 2.57848 -122.46226 932.48032
|
|
3270.0000 -127.79404 -121.25084 6.54320 2.65909 -121.31068 996.75655
|
|
3275.0000 -129.35117 -122.24210 7.10907 2.58457 -122.37533 918.34173
|
|
3280.0000 -129.37666 -122.88667 6.49000 2.55235 -122.83552 879.79687
|
|
3285.0000 -128.46497 -121.91256 6.55241 2.60055 -122.14695 916.72080
|
|
3290.0000 -129.11749 -123.05469 6.06280 2.63528 -121.65076 934.02163
|
|
3295.0000 -130.22874 -124.48816 5.74057 2.49153 -123.70454 834.36661
|
|
3300.0000 -130.29693 -123.45814 6.83879 2.52525 -123.22278 881.12865
|
|
3305.0000 -128.45369 -122.27554 6.17815 2.48992 -123.72750 849.90507
|
|
3310.0000 -127.18384 -120.26602 6.91782 2.66224 -121.26560 984.05062
|
|
3315.0000 -127.17081 -120.74086 6.42995 2.72674 -120.34407 1020.92378
|
|
3320.0000 -127.94566 -120.12638 7.81928 2.63644 -121.63419 940.49265
|
|
3325.0000 -128.35549 -122.31509 6.04041 2.67058 -121.14654 966.78011
|
|
3330.0000 -130.85500 -124.13076 6.72424 2.53171 -123.13044 879.52907
|
|
3335.0000 -129.68478 -123.06421 6.62057 2.48698 -123.76954 833.40278
|
|
3340.0000 -129.94271 -124.24159 5.70112 2.49575 -123.64425 873.42564
|
|
3345.0000 -130.02708 -124.24314 5.78394 2.42463 -124.66027 775.55153
|
|
3350.0000 -129.13530 -123.43118 5.70412 2.53915 -123.02409 887.65660
|
|
3355.0000 -130.81011 -123.24254 7.56757 2.52002 -123.29752 896.88997
|
|
3360.0000 -129.54383 -122.68340 6.86043 2.53696 -123.05542 920.28590
|
|
3365.0000 -129.28287 -122.81684 6.46603 2.47665 -123.91709 835.17546
|
|
3370.0000 -128.68218 -122.15630 6.52588 2.58569 -122.35926 888.85508
|
|
3375.0000 -128.39782 -122.61672 5.78110 2.58237 -122.40668 924.83838
|
|
3380.0000 -129.27961 -123.55489 5.72471 2.54429 -122.95078 903.31780
|
|
3385.0000 -128.83187 -122.80159 6.03028 2.52271 -123.25909 865.85031
|
|
3390.0000 -128.59054 -121.62822 6.96232 2.61468 -121.94504 940.34489
|
|
3395.0000 -128.26137 -121.85390 6.40747 2.64855 -121.46118 972.11826
|
|
3400.0000 -129.59189 -123.25475 6.33714 2.54104 -122.99721 901.92285
|
|
3405.0000 -129.14680 -123.53943 5.60737 2.50365 -123.53129 862.01357
|
|
3410.0000 -130.07425 -125.06174 5.01251 2.48292 -123.82745 814.90151
|
|
3415.0000 -131.29140 -124.95978 6.33162 2.38498 -125.22668 809.27742
|
|
3420.0000 -129.06541 -123.11037 5.95504 2.44821 -124.32344 826.51065
|
|
3425.0000 -130.16136 -123.68357 6.47778 2.52289 -123.25649 881.94795
|
|
3430.0000 -129.17955 -122.98778 6.19177 2.51721 -123.33754 875.64514
|
|
3435.0000 -129.49900 -122.65257 6.84642 2.52351 -123.24754 880.02061
|
|
3440.0000 -129.88345 -123.55037 6.33308 2.56063 -122.71727 910.03577
|
|
3445.0000 -130.62797 -124.05817 6.56980 2.47680 -123.91498 880.28633
|
|
3450.0000 -129.69222 -123.60540 6.08683 2.52160 -123.27487 873.98451
|
|
3455.0000 -130.93928 -125.02339 5.91589 2.50034 -123.57863 885.85563
|
|
3460.0000 -129.80698 -123.96107 5.84591 2.46838 -124.03521 849.53093
|
|
3465.0000 -129.39026 -122.73672 6.65354 2.50934 -123.45001 870.36790
|
|
3470.0000 -130.20663 -123.84014 6.36648 2.52190 -123.27066 897.53144
|
|
3475.0000 -129.32240 -122.89522 6.42717 2.50649 -123.49076 863.86116
|
|
3480.0000 -129.39839 -122.53715 6.86124 2.56267 -122.68820 915.82634
|
|
3485.0000 -128.97351 -122.60099 6.37252 2.52861 -123.17477 888.34879
|
|
3490.0000 -126.59515 -120.66834 5.92681 2.63437 -121.66378 951.79281
|
|
3495.0000 -129.54166 -123.05690 6.48476 2.62972 -121.73023 922.02036
|
|
3500.0000 -129.52482 -123.53877 5.98605 2.55970 -122.73053 872.28667
|
|
FREEZING PROCESS: loop number 15 T-loop= 870.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 870.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.38622 0.84923 0.45883
|
|
force_rgl> df(natom) -1.29941 3.75824 -3.48450
|
|
3505.0000 -129.34077 -122.75172 6.58905 2.52107 -123.28246 878.52942
|
|
3510.0000 -129.88900 -123.97706 5.91195 2.51323 -123.39442 897.34154
|
|
3515.0000 -130.74788 -125.01229 5.73558 2.45890 -124.17068 833.69548
|
|
3520.0000 -130.22976 -124.19620 6.03356 2.48099 -123.85501 837.82679
|
|
3525.0000 -130.14048 -123.13206 7.00842 2.44636 -124.34981 850.29499
|
|
3530.0000 -128.88432 -121.82713 7.05720 2.60521 -122.08035 934.98866
|
|
3535.0000 -128.60011 -122.33299 6.26713 2.69350 -120.81896 1004.15099
|
|
3540.0000 -127.67172 -121.70666 5.96506 2.58978 -122.30086 903.26266
|
|
3545.0000 -129.92136 -123.46255 6.45880 2.55411 -122.81037 924.35839
|
|
3550.0000 -128.38994 -122.98148 5.40845 2.51867 -123.31678 881.01620
|
|
3555.0000 -129.15684 -121.82017 7.33667 2.57178 -122.55800 945.92560
|
|
3560.0000 -129.58765 -123.26483 6.32282 2.58519 -122.36635 919.72016
|
|
3565.0000 -130.05618 -123.26087 6.79531 2.45741 -124.19196 817.42063
|
|
3570.0000 -129.85690 -123.13798 6.71892 2.53444 -123.09145 911.32064
|
|
3575.0000 -130.68987 -123.64908 7.04079 2.46892 -124.02752 857.02401
|
|
3580.0000 -128.75628 -123.88011 4.87617 2.45210 -124.26779 810.32508
|
|
3585.0000 -129.61526 -124.29373 5.32153 2.45801 -124.18337 831.52236
|
|
3590.0000 -129.35724 -124.27267 5.08457 2.41022 -124.86609 776.48983
|
|
3595.0000 -130.95302 -124.36615 6.58688 2.46587 -124.07115 855.46396
|
|
3600.0000 -130.06132 -124.06377 5.99755 2.47668 -123.91658 851.82332
|
|
3605.0000 -127.90735 -120.82626 7.08109 2.54037 -123.00668 876.89989
|
|
3610.0000 -128.51736 -121.83337 6.68399 2.64622 -121.49445 970.89635
|
|
3615.0000 -129.90917 -124.47802 5.43114 2.56244 -122.69141 909.75860
|
|
3620.0000 -130.07255 -123.91800 6.15456 2.45635 -124.20712 828.35604
|
|
3625.0000 -129.92292 -124.04043 5.88248 2.47807 -123.89673 861.32061
|
|
3630.0000 -129.27262 -123.79352 5.47910 2.47528 -123.93671 834.97216
|
|
3635.0000 -128.53227 -122.82661 5.70566 2.52460 -123.23202 876.22215
|
|
3640.0000 -129.69331 -124.72446 4.96885 2.47111 -123.99621 826.38509
|
|
3645.0000 -130.65152 -125.26295 5.38858 2.46676 -124.05830 839.45078
|
|
3650.0000 -129.70253 -124.39972 5.30281 2.42722 -124.62321 815.26622
|
|
3655.0000 -129.71265 -123.97445 5.73820 2.48935 -123.73565 854.42115
|
|
3660.0000 -130.18195 -123.86083 6.32113 2.45987 -124.15683 826.42789
|
|
3665.0000 -128.03220 -123.13448 4.89772 2.48420 -123.80922 835.35600
|
|
3670.0000 -129.27758 -123.21258 6.06500 2.59319 -122.25210 924.60036
|
|
3675.0000 -130.09631 -123.76038 6.33593 2.49012 -123.72461 845.84687
|
|
3680.0000 -128.07595 -122.61683 5.45912 2.56685 -122.62848 936.07392
|
|
3685.0000 -128.97117 -123.73865 5.23251 2.52271 -123.25903 860.53132
|
|
3690.0000 -130.37385 -124.37393 5.99992 2.44521 -124.36625 808.46870
|
|
3695.0000 -128.83071 -124.04513 4.78557 2.50674 -123.48713 881.70684
|
|
3700.0000 -128.72644 -123.03999 5.68645 2.51449 -123.37649 850.11826
|
|
3705.0000 -130.01441 -123.33539 6.67902 2.50916 -123.45257 852.85843
|
|
3710.0000 -130.10120 -124.55979 5.54142 2.44799 -124.32654 802.28551
|
|
3715.0000 -128.57233 -121.78638 6.78595 2.51373 -123.38726 869.53435
|
|
3720.0000 -129.66781 -123.20245 6.46535 2.53781 -123.04331 894.53317
|
|
3725.0000 -129.68860 -124.17807 5.51052 2.49213 -123.69590 891.21094
|
|
3730.0000 -129.22139 -123.19101 6.03038 2.50828 -123.46513 874.05340
|
|
3735.0000 -128.93131 -122.46242 6.46889 2.58020 -122.43765 935.69073
|
|
3740.0000 -129.56933 -123.79577 5.77357 2.53586 -123.07120 906.45787
|
|
3745.0000 -128.61666 -122.96743 5.64923 2.53380 -123.10055 865.32338
|
|
3750.0000 -128.41747 -122.19875 6.21872 2.54244 -122.97711 875.47378
|
|
FREEZING PROCESS: loop number 16 T-loop= 845.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 845.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.92532 -3.96460 -4.10203
|
|
force_rgl> df(natom) 4.88460 -3.84489 -0.07116
|
|
3755.0000 -129.58281 -124.70747 4.87534 2.51596 -123.35542 882.87315
|
|
3760.0000 -130.25062 -125.24943 5.00119 2.35918 -125.59533 733.64711
|
|
3765.0000 -130.44106 -123.96986 6.47120 2.40903 -124.88316 798.44094
|
|
3770.0000 -129.49875 -123.76568 5.73308 2.46351 -124.10481 813.75329
|
|
3775.0000 -131.07592 -124.52119 6.55473 2.43737 -124.47831 822.73947
|
|
3780.0000 -131.21699 -126.51353 4.70347 2.35603 -125.64029 746.72873
|
|
3785.0000 -129.79672 -124.87049 4.92623 2.38444 -125.23437 764.13093
|
|
3790.0000 -130.33285 -124.66653 5.66632 2.40225 -124.97996 788.59324
|
|
3795.0000 -130.84529 -124.91668 5.92861 2.42093 -124.71317 825.67306
|
|
3800.0000 -129.81162 -124.60863 5.20299 2.42970 -124.58778 822.99473
|
|
3805.0000 -129.76914 -124.47012 5.29902 2.43813 -124.46742 815.30961
|
|
3810.0000 -131.37355 -126.75848 4.61507 2.36670 -125.48784 780.42256
|
|
3815.0000 -130.71100 -125.44664 5.26436 2.33028 -126.00814 735.25022
|
|
3820.0000 -130.22795 -124.87844 5.34951 2.38379 -125.24379 779.33747
|
|
3825.0000 -131.18268 -125.52772 5.65496 2.34422 -125.80910 756.54804
|
|
3830.0000 -129.70153 -123.47222 6.22931 2.46747 -124.04821 852.07843
|
|
3835.0000 -130.69841 -124.36770 6.33071 2.46702 -124.05470 863.01401
|
|
3840.0000 -129.99544 -124.42442 5.57102 2.44464 -124.37442 830.37216
|
|
3845.0000 -129.01391 -122.42380 6.59012 2.49432 -123.66457 867.62518
|
|
3850.0000 -129.36681 -122.89213 6.47468 2.50770 -123.47340 860.95884
|
|
3855.0000 -127.27140 -122.74342 4.52798 2.55538 -122.79230 895.81429
|
|
3860.0000 -129.01316 -123.99848 5.01468 2.52230 -123.26495 864.48031
|
|
3865.0000 -129.13716 -122.33908 6.79808 2.51359 -123.38939 872.07174
|
|
3870.0000 -128.37996 -122.25657 6.12339 2.59100 -122.28339 909.25273
|
|
3875.0000 -130.67780 -124.81680 5.86100 2.47395 -123.95558 813.20823
|
|
3880.0000 -129.45494 -123.46953 5.98541 2.46401 -124.09764 846.02223
|
|
3885.0000 -130.26152 -124.56957 5.69195 2.46372 -124.10180 841.14929
|
|
3890.0000 -129.81004 -123.35644 6.45360 2.39719 -125.05224 786.14940
|
|
3895.0000 -128.03425 -121.87885 6.15540 2.55249 -122.83352 895.78975
|
|
3900.0000 -129.08164 -122.50721 6.57443 2.64029 -121.57916 974.06926
|
|
3905.0000 -130.09758 -123.78549 6.31210 2.50411 -123.52474 864.29086
|
|
3910.0000 -129.63059 -124.91655 4.71404 2.45107 -124.28248 816.54420
|
|
3915.0000 -129.17481 -123.05834 6.11647 2.49882 -123.60033 839.51924
|
|
3920.0000 -130.11630 -122.87620 7.24010 2.54922 -122.88034 922.87394
|
|
3925.0000 -128.88352 -123.42808 5.45544 2.48167 -123.84531 865.33344
|
|
3930.0000 -130.43837 -123.88549 6.55288 2.48812 -123.75320 850.95620
|
|
3935.0000 -129.30055 -124.22401 5.07654 2.44670 -124.34489 830.61679
|
|
3940.0000 -129.44426 -123.06110 6.38316 2.50083 -123.57159 881.99769
|
|
3945.0000 -128.87171 -122.13455 6.73715 2.52707 -123.19670 849.11327
|
|
3950.0000 -128.74215 -123.39884 5.34331 2.55818 -122.75228 880.15328
|
|
3955.0000 -130.12157 -123.70238 6.41919 2.49901 -123.59764 860.64669
|
|
3960.0000 -130.37631 -124.63290 5.74342 2.44401 -124.38334 852.75457
|
|
3965.0000 -129.27394 -123.50821 5.76573 2.50321 -123.53755 848.76177
|
|
3970.0000 -129.97589 -124.48124 5.49465 2.49447 -123.66243 866.94558
|
|
3975.0000 -129.83341 -124.79292 5.04049 2.43158 -124.56093 790.29315
|
|
3980.0000 -130.55676 -125.33744 5.21932 2.38012 -125.29612 761.68941
|
|
3985.0000 -129.18511 -123.42038 5.76473 2.47739 -123.90649 846.95823
|
|
3990.0000 -130.46019 -124.73256 5.72763 2.46751 -124.04762 826.67735
|
|
3995.0000 -130.18416 -125.59282 4.59134 2.38636 -125.20707 761.24946
|
|
4000.0000 -131.13589 -123.81257 7.32332 2.45132 -124.27899 822.58519
|
|
FREEZING PROCESS: loop number 17 T-loop= 820.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 820.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.83474 4.27937 -1.09480
|
|
force_rgl> df(natom) 0.40293 0.40676 1.71046
|
|
4005.0000 -129.80863 -123.49639 6.31224 2.52297 -123.25534 884.69202
|
|
4010.0000 -128.82244 -121.54092 7.28152 2.56899 -122.59780 941.83697
|
|
4015.0000 -129.36913 -123.13767 6.23145 2.54873 -122.88728 875.43918
|
|
4020.0000 -128.79805 -122.80277 5.99527 2.57840 -122.46347 930.17048
|
|
4025.0000 -131.39019 -124.65388 6.73631 2.44919 -124.30940 837.76582
|
|
4030.0000 -130.41466 -124.93457 5.48008 2.43436 -124.52121 799.26246
|
|
4035.0000 -129.99930 -123.85945 6.13984 2.43846 -124.46265 806.95914
|
|
4040.0000 -130.23810 -124.33188 5.90622 2.45392 -124.24177 843.62973
|
|
4045.0000 -128.88312 -123.22394 5.65918 2.46595 -124.07000 840.30501
|
|
4050.0000 -130.26082 -124.34632 5.91450 2.46996 -124.01270 832.38954
|
|
4055.0000 -128.66709 -122.80348 5.86362 2.49729 -123.62224 861.93396
|
|
4060.0000 -130.65753 -125.50697 5.15056 2.47991 -123.87052 839.84756
|
|
4065.0000 -129.69562 -125.27443 4.42119 2.38548 -125.21959 761.00853
|
|
4070.0000 -131.60210 -125.82333 5.77877 2.33707 -125.91116 727.15363
|
|
4075.0000 -131.45934 -125.85724 5.60211 2.30758 -126.33246 740.21951
|
|
4080.0000 -131.54343 -125.47478 6.06865 2.32350 -126.10500 721.02261
|
|
4085.0000 -130.11055 -124.83781 5.27274 2.42456 -124.66131 810.10044
|
|
4090.0000 -130.17791 -124.25606 5.92185 2.39466 -125.08847 759.79604
|
|
4095.0000 -130.42770 -125.15405 5.27365 2.39020 -125.15221 779.14368
|
|
4100.0000 -130.20455 -124.37913 5.82542 2.41798 -124.75532 760.48949
|
|
4105.0000 -130.50976 -125.53895 4.97081 2.35910 -125.59642 749.39856
|
|
4110.0000 -129.84336 -123.84220 6.00116 2.40739 -124.90653 780.47589
|
|
4115.0000 -129.22069 -123.95663 5.26406 2.47603 -123.92591 866.33396
|
|
4120.0000 -129.44496 -123.77308 5.67188 2.51462 -123.37461 840.17296
|
|
4125.0000 -131.26959 -125.81231 5.45727 2.45544 -124.22004 810.64947
|
|
4130.0000 -129.87857 -124.15845 5.72012 2.37839 -125.32084 772.68623
|
|
4135.0000 -129.46307 -123.67536 5.78771 2.45388 -124.24231 830.83226
|
|
4140.0000 -130.67372 -124.48289 6.19083 2.48857 -123.74679 843.67829
|
|
4145.0000 -127.31336 -122.07541 5.23795 2.49364 -123.67438 880.23955
|
|
4150.0000 -128.43885 -122.07587 6.36298 2.56662 -122.63167 910.43566
|
|
4155.0000 -127.94712 -121.47749 6.46963 2.61636 -121.92102 953.15580
|
|
4160.0000 -126.95904 -120.81605 6.14299 2.64630 -121.49328 972.13621
|
|
4165.0000 -129.49389 -123.87507 5.61882 2.53744 -123.04861 876.95355
|
|
4170.0000 -131.40648 -125.53150 5.87497 2.46305 -124.11135 807.07348
|
|
4175.0000 -131.08235 -126.21228 4.87007 2.32995 -126.01291 707.88086
|
|
4180.0000 -128.92773 -124.33146 4.59627 2.40497 -124.94109 769.18959
|
|
4185.0000 -129.07917 -124.20394 4.87523 2.48478 -123.80086 841.03334
|
|
4190.0000 -130.14585 -125.50107 4.64479 2.43179 -124.55796 779.02504
|
|
4195.0000 -129.99689 -123.80529 6.19160 2.42704 -124.62584 827.20718
|
|
4200.0000 -131.23935 -125.32221 5.91714 2.45397 -124.24103 820.97548
|
|
4205.0000 -130.65206 -124.86580 5.78626 2.41324 -124.82304 808.66250
|
|
4210.0000 -130.61711 -125.41004 5.20707 2.42301 -124.68347 792.54525
|
|
4215.0000 -131.13732 -126.13260 5.00472 2.40820 -124.89500 806.56360
|
|
4220.0000 -130.53924 -125.00469 5.53454 2.32335 -126.10723 710.81415
|
|
4225.0000 -130.35439 -125.33767 5.01672 2.38751 -125.19063 790.39230
|
|
4230.0000 -129.78103 -123.16983 6.61120 2.45929 -124.16512 805.37384
|
|
4235.0000 -131.45300 -124.10546 7.34754 2.42235 -124.69288 815.63188
|
|
4240.0000 -131.15411 -124.74817 6.40593 2.41469 -124.80228 798.84298
|
|
4245.0000 -129.20323 -123.66871 5.53452 2.52679 -123.20080 876.42522
|
|
4250.0000 -131.42341 -124.86441 6.55899 2.46818 -124.03804 819.76840
|
|
FREEZING PROCESS: loop number 18 T-loop= 795.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 795.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.73880 -0.15707 3.59551
|
|
force_rgl> df(natom) -0.68392 -2.10595 -1.00469
|
|
4255.0000 -130.47969 -123.97046 6.50923 2.45737 -124.19251 844.08366
|
|
4260.0000 -130.42894 -124.42402 6.00492 2.41339 -124.82084 794.79309
|
|
4265.0000 -129.25487 -123.22579 6.02908 2.49739 -123.62077 822.00194
|
|
4270.0000 -131.22169 -124.58649 6.63519 2.46744 -124.04863 818.92068
|
|
4275.0000 -131.56701 -125.95876 5.60825 2.38774 -125.18735 796.76165
|
|
4280.0000 -130.73242 -126.27515 4.45727 2.36338 -125.53532 754.80913
|
|
4285.0000 -130.58226 -125.97770 4.60456 2.31669 -126.20241 736.22651
|
|
4290.0000 -130.33491 -126.37267 3.96224 2.31034 -126.29302 733.41221
|
|
4295.0000 -131.55549 -125.93323 5.62226 2.31588 -126.21398 715.29342
|
|
4300.0000 -132.21311 -126.16517 6.04793 2.35096 -125.71269 752.31189
|
|
4305.0000 -131.73182 -126.37599 5.35582 2.31682 -126.20050 729.39710
|
|
4310.0000 -131.21906 -126.21915 4.99992 2.30055 -126.43289 729.48097
|
|
4315.0000 -131.49717 -126.41430 5.08287 2.31217 -126.26694 741.91070
|
|
4320.0000 -132.04194 -127.24812 4.79382 2.29554 -126.50445 713.60319
|
|
4325.0000 -131.50632 -126.51813 4.98819 2.28407 -126.66845 705.15946
|
|
4330.0000 -129.68742 -124.66237 5.02504 2.34681 -125.77198 745.25909
|
|
4335.0000 -129.64810 -124.40319 5.24491 2.46049 -124.14798 794.01111
|
|
4340.0000 -129.90051 -123.80160 6.09891 2.42748 -124.61952 782.51388
|
|
4345.0000 -129.34216 -124.12019 5.22196 2.49061 -123.71768 859.97050
|
|
4350.0000 -130.40627 -124.56471 5.84156 2.44767 -124.33108 821.52767
|
|
4355.0000 -130.60234 -124.57988 6.02246 2.43125 -124.56567 811.97226
|
|
4360.0000 -130.15249 -124.47911 5.67338 2.40829 -124.89365 769.32519
|
|
4365.0000 -130.40364 -124.76147 5.64217 2.42219 -124.69514 808.78994
|
|
4370.0000 -130.29383 -124.68413 5.60970 2.40154 -124.99018 778.75683
|
|
4375.0000 -130.36040 -125.92032 4.44008 2.38235 -125.26435 768.50615
|
|
4380.0000 -129.77853 -124.27352 5.50501 2.36345 -125.53438 747.34951
|
|
4385.0000 -130.11260 -124.97460 5.13800 2.38239 -125.26366 775.22609
|
|
4390.0000 -130.15430 -124.68485 5.46945 2.39442 -125.09189 791.88790
|
|
4395.0000 -130.04566 -124.60344 5.44222 2.43074 -124.57290 775.60091
|
|
4400.0000 -130.24985 -125.80726 4.44259 2.38348 -125.24822 728.85212
|
|
4405.0000 -131.21705 -124.98199 6.23507 2.36645 -125.49143 775.34035
|
|
4410.0000 -129.84107 -123.99586 5.84521 2.42579 -124.64369 815.05552
|
|
4415.0000 -129.65949 -124.62519 5.03430 2.45852 -124.17614 823.88556
|
|
4420.0000 -130.11856 -124.67276 5.44580 2.43181 -124.55768 785.13249
|
|
4425.0000 -128.71197 -122.76047 5.95150 2.47379 -123.95794 812.43306
|
|
4430.0000 -130.54859 -124.08596 6.46263 2.53667 -123.05961 878.22526
|
|
4435.0000 -129.78966 -124.56198 5.22768 2.42936 -124.59264 819.90237
|
|
4440.0000 -130.35123 -124.03025 6.32098 2.44531 -124.36479 836.05200
|
|
4445.0000 -129.64720 -123.94560 5.70160 2.51842 -123.32028 839.38880
|
|
4450.0000 -129.40489 -124.38972 5.01517 2.52644 -123.20568 867.92079
|
|
4455.0000 -131.46980 -125.78932 5.68048 2.44661 -124.34617 838.18214
|
|
4460.0000 -131.97174 -125.45925 6.51249 2.37968 -125.30243 785.86113
|
|
4465.0000 -130.57063 -124.91028 5.66035 2.39674 -125.05874 786.88656
|
|
4470.0000 -131.70972 -125.88043 5.82928 2.40489 -124.94232 793.39996
|
|
4475.0000 -131.16663 -126.56328 4.60335 2.30108 -126.42537 716.68298
|
|
4480.0000 -131.64373 -126.46526 5.17847 2.31871 -126.17351 756.80035
|
|
4485.0000 -131.52848 -126.83628 4.69221 2.27173 -126.84468 675.48954
|
|
4490.0000 -130.32896 -125.37658 4.95238 2.29621 -126.49497 687.19772
|
|
4495.0000 -131.14366 -125.55633 5.58733 2.42191 -124.69913 764.51952
|
|
4500.0000 -130.07257 -124.77634 5.29623 2.39416 -125.09564 792.43190
|
|
FREEZING PROCESS: loop number 19 T-loop= 770.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 770.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.53112 -2.82924 1.45867
|
|
force_rgl> df(natom) 3.03099 1.05207 -2.83900
|
|
4505.0000 -129.90305 -124.20981 5.69323 2.42147 -124.70539 801.83603
|
|
4510.0000 -131.15436 -124.92173 6.23264 2.46206 -124.12547 833.82575
|
|
4515.0000 -131.49698 -125.00909 6.48789 2.40199 -124.98373 781.39134
|
|
4520.0000 -131.83292 -126.64777 5.18515 2.36181 -125.55770 736.81497
|
|
4525.0000 -131.15954 -125.75172 5.40781 2.32721 -126.05212 739.38927
|
|
4530.0000 -131.29068 -126.24361 5.04707 2.31473 -126.23036 705.78802
|
|
4535.0000 -130.21494 -124.65330 5.56164 2.39973 -125.01605 771.25277
|
|
4540.0000 -130.32132 -125.07615 5.24516 2.34236 -125.83559 739.26415
|
|
4545.0000 -130.40422 -125.78022 4.62400 2.36018 -125.58104 728.41459
|
|
4550.0000 -130.71945 -124.91303 5.80641 2.38431 -125.23635 766.51268
|
|
4555.0000 -128.81783 -124.11469 4.70314 2.43862 -124.46045 812.89151
|
|
4560.0000 -130.39749 -124.74957 5.64793 2.43086 -124.57123 770.12061
|
|
4565.0000 -130.52364 -124.60724 5.91639 2.41018 -124.86667 800.07121
|
|
4570.0000 -130.53830 -124.67266 5.86564 2.41480 -124.80064 803.86125
|
|
4575.0000 -130.02862 -123.82993 6.19868 2.42664 -124.63160 797.66304
|
|
4580.0000 -129.78562 -124.49095 5.29466 2.45338 -124.24955 818.87669
|
|
4585.0000 -129.80902 -124.42798 5.38104 2.43041 -124.57764 789.27511
|
|
4590.0000 -130.67138 -125.19052 5.48086 2.39009 -125.15365 751.34639
|
|
4595.0000 -130.55186 -125.34089 5.21097 2.37001 -125.44064 755.82273
|
|
4600.0000 -131.58734 -126.49092 5.09642 2.35847 -125.60541 737.18760
|
|
4605.0000 -130.90357 -125.98421 4.91936 2.33108 -125.99679 720.27307
|
|
4610.0000 -130.23186 -125.36186 4.87000 2.36093 -125.57033 738.13893
|
|
4615.0000 -130.61779 -125.13893 5.47886 2.35931 -125.59351 769.33146
|
|
4620.0000 -130.74595 -124.58455 6.16140 2.41523 -124.79458 808.46146
|
|
4625.0000 -131.10897 -125.22187 5.88711 2.37303 -125.39743 773.94827
|
|
4630.0000 -130.30972 -123.61980 6.68993 2.42846 -124.60549 800.29849
|
|
4635.0000 -130.41574 -125.21259 5.20315 2.38268 -125.25955 775.12227
|
|
4640.0000 -130.86688 -126.28134 4.58554 2.31032 -126.29341 716.29401
|
|
4645.0000 -130.86768 -125.48843 5.37925 2.31715 -126.19583 716.25529
|
|
4650.0000 -131.18219 -125.22412 5.95807 2.36628 -125.49383 731.67114
|
|
4655.0000 -130.17171 -124.73408 5.43763 2.35193 -125.69890 753.29000
|
|
4660.0000 -131.10778 -125.36400 5.74379 2.36725 -125.48009 742.40772
|
|
4665.0000 -129.86561 -124.85759 5.00802 2.36912 -125.45335 754.18346
|
|
4670.0000 -131.16434 -125.00450 6.15984 2.41039 -124.86370 775.03522
|
|
4675.0000 -129.76200 -124.85261 4.90939 2.42106 -124.71129 795.36566
|
|
4680.0000 -131.79777 -125.67448 6.12329 2.38033 -125.29317 730.20577
|
|
4685.0000 -130.09343 -124.64497 5.44846 2.35161 -125.70353 734.40407
|
|
4690.0000 -130.43495 -125.10912 5.32583 2.43339 -124.53507 803.01794
|
|
4695.0000 -131.63534 -126.59650 5.03883 2.32898 -126.02679 726.31325
|
|
4700.0000 -131.80354 -126.62678 5.17676 2.27500 -126.79797 679.54086
|
|
4705.0000 -131.51974 -125.99136 5.52837 2.28127 -126.70835 664.01260
|
|
4710.0000 -131.76345 -126.08702 5.67643 2.34031 -125.86492 773.45408
|
|
4715.0000 -132.99728 -127.37387 5.62341 2.29339 -126.53520 712.76579
|
|
4720.0000 -131.63344 -127.47731 4.15613 2.25367 -127.10267 683.08588
|
|
4725.0000 -131.36898 -127.77738 3.59160 2.26906 -126.88283 687.51491
|
|
4730.0000 -131.51602 -127.24741 4.26860 2.27389 -126.81387 681.61927
|
|
4735.0000 -131.52004 -127.30595 4.21409 2.25707 -127.05405 694.90775
|
|
4740.0000 -132.43431 -126.69018 5.74413 2.27167 -126.84555 699.53785
|
|
4745.0000 -130.43540 -124.62117 5.81423 2.40074 -125.00149 790.47182
|
|
4750.0000 -131.78006 -126.27540 5.50466 2.39425 -125.09423 778.21493
|
|
FREEZING PROCESS: loop number 20 T-loop= 745.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 745.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45295 0.70992 -1.53020
|
|
force_rgl> df(natom) 0.43117 -1.60639 1.08632
|
|
4755.0000 -130.56684 -125.73597 4.83087 2.33137 -125.99259 717.56926
|
|
4760.0000 -131.25393 -126.30697 4.94696 2.35335 -125.67857 732.46217
|
|
4765.0000 -130.19453 -125.54234 4.65220 2.34439 -125.80657 716.49148
|
|
4770.0000 -131.18783 -126.42097 4.76686 2.35795 -125.61289 754.22888
|
|
4775.0000 -132.36069 -127.19874 5.16195 2.29828 -126.46538 730.12961
|
|
4780.0000 -131.02804 -126.01989 5.00815 2.29513 -126.51041 697.73479
|
|
4785.0000 -130.40283 -124.62409 5.77874 2.39010 -125.15353 781.78996
|
|
4790.0000 -131.86436 -127.56542 4.29894 2.33820 -125.89501 733.40504
|
|
4795.0000 -130.36652 -125.85306 4.51346 2.34932 -125.73612 728.44344
|
|
4800.0000 -130.69051 -125.02305 5.66746 2.38033 -125.29316 774.86943
|
|
4805.0000 -130.72056 -125.23227 5.48829 2.38854 -125.17579 753.94124
|
|
4810.0000 -131.56127 -126.59440 4.96687 2.33220 -125.98083 726.62846
|
|
4815.0000 -131.39500 -126.50335 4.89165 2.29451 -126.51927 711.14417
|
|
4820.0000 -130.47811 -125.70354 4.77457 2.34165 -125.84574 722.77157
|
|
4825.0000 -130.99570 -125.65510 5.34059 2.38411 -125.23920 792.32061
|
|
4830.0000 -130.13892 -124.90190 5.23702 2.36325 -125.53720 804.44912
|
|
4835.0000 -131.07932 -126.62159 4.45773 2.33841 -125.89208 709.57015
|
|
4840.0000 -130.35546 -125.67260 4.68287 2.27693 -126.77038 683.90072
|
|
4845.0000 -130.64954 -123.97879 6.67075 2.42567 -124.64535 820.63455
|
|
4850.0000 -130.95475 -124.36706 6.58769 2.44995 -124.29849 829.84526
|
|
4855.0000 -131.40871 -125.95316 5.45555 2.36538 -125.50678 771.28891
|
|
4860.0000 -131.14565 -126.17826 4.96739 2.36179 -125.55799 739.24541
|
|
4865.0000 -131.11445 -125.92517 5.18928 2.31692 -126.19910 715.50343
|
|
4870.0000 -130.49795 -125.45395 5.04400 2.35048 -125.71958 753.69421
|
|
4875.0000 -131.07493 -125.73659 5.33834 2.32416 -126.09559 737.44345
|
|
4880.0000 -131.60291 -126.38139 5.22153 2.33985 -125.87145 762.79151
|
|
4885.0000 -130.66571 -127.26410 3.40161 2.26924 -126.88020 695.12914
|
|
4890.0000 -130.02445 -124.24467 5.77979 2.35866 -125.60275 752.40726
|
|
4895.0000 -129.29976 -123.87305 5.42671 2.45472 -124.23035 853.02540
|
|
4900.0000 -130.95827 -125.39502 5.56325 2.41654 -124.77588 782.14182
|
|
4905.0000 -130.39272 -124.47646 5.91626 2.39048 -125.14815 796.10770
|
|
4910.0000 -130.31139 -124.97893 5.33246 2.46162 -124.13180 837.25593
|
|
4915.0000 -130.90095 -124.39386 6.50709 2.40677 -124.91547 779.34693
|
|
4920.0000 -129.31954 -123.92126 5.39827 2.45785 -124.18569 841.62032
|
|
4925.0000 -129.53115 -123.42118 6.10996 2.50628 -123.49379 869.99428
|
|
4930.0000 -130.32227 -125.00522 5.31704 2.45749 -124.19076 813.81743
|
|
4935.0000 -130.34464 -125.77125 4.57339 2.37428 -125.37958 764.26952
|
|
4940.0000 -130.94785 -125.82848 5.11937 2.37843 -125.32032 745.61400
|
|
4945.0000 -132.84290 -127.91778 4.92512 2.26839 -126.89241 692.26067
|
|
4950.0000 -132.24728 -127.85591 4.39137 2.19482 -127.94345 629.75422
|
|
4955.0000 -132.78717 -127.67959 5.10758 2.24896 -127.16992 671.58130
|
|
4960.0000 -130.51404 -124.46121 6.05283 2.30954 -126.30455 715.84463
|
|
4965.0000 -130.08755 -124.52257 5.56498 2.42328 -124.67950 773.43655
|
|
4970.0000 -131.38784 -126.53832 4.84952 2.37487 -125.37110 770.15189
|
|
4975.0000 -131.46384 -126.12738 5.33645 2.27278 -126.82970 710.38240
|
|
4980.0000 -130.94167 -125.34629 5.59539 2.33123 -125.99465 732.45572
|
|
4985.0000 -130.03866 -125.17745 4.86121 2.41726 -124.76560 766.41333
|
|
4990.0000 -132.37723 -126.47288 5.90435 2.33353 -125.96174 723.06980
|
|
4995.0000 -131.04397 -125.35405 5.68993 2.35783 -125.61458 751.94827
|
|
5000.0000 -131.21075 -125.33592 5.87484 2.35262 -125.68903 741.79943
|
|
FREEZING PROCESS: loop number 21 T-loop= 720.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 720.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.28572 -1.40639 1.02113
|
|
force_rgl> df(natom) -0.69575 2.88531 -0.73462
|
|
5005.0000 -131.15459 -126.19740 4.95719 2.30734 -126.33589 724.26653
|
|
5010.0000 -131.84180 -127.17959 4.66221 2.29765 -126.47439 709.49119
|
|
5015.0000 -132.09469 -128.08399 4.01070 2.23266 -127.40283 688.77934
|
|
5020.0000 -132.55608 -127.97236 4.58371 2.16553 -128.36193 648.24836
|
|
5025.0000 -132.53504 -127.73632 4.79872 2.23031 -127.43649 703.93632
|
|
5030.0000 -131.46755 -126.81778 4.64976 2.23221 -127.40922 689.40884
|
|
5035.0000 -131.74945 -127.21422 4.53523 2.26315 -126.96720 686.81801
|
|
5040.0000 -130.23995 -125.60741 4.63254 2.28726 -126.62287 696.73494
|
|
5045.0000 -131.69723 -127.00245 4.69477 2.31544 -126.22023 735.74248
|
|
5050.0000 -130.72330 -125.01904 5.70426 2.36800 -125.46928 739.15226
|
|
5055.0000 -130.38022 -125.84716 4.53307 2.39698 -125.05532 773.84412
|
|
5060.0000 -130.63231 -125.70022 4.93209 2.28706 -126.62561 679.24397
|
|
5065.0000 -131.15576 -126.25867 4.89710 2.33545 -125.93440 735.69377
|
|
5070.0000 -131.15835 -125.46264 5.69570 2.33811 -125.89634 769.12944
|
|
5075.0000 -132.86404 -127.74884 5.11520 2.28871 -126.60216 704.85986
|
|
5080.0000 -131.92639 -126.09485 5.83154 2.31981 -126.15779 740.90724
|
|
5085.0000 -131.61120 -125.96735 5.64384 2.31040 -126.29218 718.88518
|
|
5090.0000 -131.75667 -127.10983 4.64684 2.22793 -127.47041 670.35918
|
|
5095.0000 -131.57559 -126.43344 5.14216 2.27653 -126.77616 703.16223
|
|
5100.0000 -131.16458 -126.61732 4.54726 2.33382 -125.95756 765.54478
|
|
5105.0000 -132.23385 -126.99988 5.23397 2.28238 -126.69258 708.02681
|
|
5110.0000 -132.46780 -127.93946 4.52834 2.22227 -127.55127 638.17585
|
|
5115.0000 -130.83148 -126.95243 3.87905 2.22591 -127.49932 623.41033
|
|
5120.0000 -131.57628 -127.23453 4.34175 2.27058 -126.86117 663.20398
|
|
5125.0000 -131.67070 -127.21648 4.45421 2.25584 -127.07164 665.78303
|
|
5130.0000 -131.49626 -125.87013 5.62613 2.26157 -126.98987 687.66056
|
|
5135.0000 -130.99343 -124.74697 6.24645 2.36289 -125.54232 734.19744
|
|
5140.0000 -131.10372 -126.07914 5.02458 2.40116 -124.99562 775.66098
|
|
5145.0000 -130.92015 -126.52377 4.39637 2.31768 -126.18822 720.07575
|
|
5150.0000 -130.96794 -124.99368 5.97426 2.35429 -125.66516 765.58720
|
|
5155.0000 -131.88880 -126.95766 4.93114 2.34103 -125.85466 760.17738
|
|
5160.0000 -130.94698 -126.50380 4.44318 2.27036 -126.86427 659.59118
|
|
5165.0000 -131.08410 -126.56083 4.52327 2.25492 -127.08485 692.88025
|
|
5170.0000 -130.98186 -125.45577 5.52610 2.32884 -126.02873 732.26927
|
|
5175.0000 -131.00891 -126.36427 4.64464 2.39116 -125.13842 744.84470
|
|
5180.0000 -131.09105 -125.82388 5.26717 2.31094 -126.28444 722.20360
|
|
5185.0000 -131.30446 -125.29642 6.00804 2.37563 -125.36033 791.46539
|
|
5190.0000 -132.66916 -128.06857 4.60059 2.30739 -126.33519 717.39276
|
|
5195.0000 -133.08311 -128.12473 4.95838 2.23320 -127.39516 670.93249
|
|
5200.0000 -132.56815 -128.08932 4.47883 2.20555 -127.79017 624.67177
|
|
5205.0000 -131.34635 -127.51842 3.82793 2.24040 -127.29226 661.06235
|
|
5210.0000 -132.20851 -127.20215 5.00636 2.25175 -127.13010 672.75322
|
|
5215.0000 -130.26574 -125.68116 4.58458 2.30837 -126.32124 735.58031
|
|
5220.0000 -130.53038 -124.76492 5.76546 2.35956 -125.58986 746.32084
|
|
5225.0000 -130.82714 -125.71714 5.10999 2.39046 -125.14844 772.54219
|
|
5230.0000 -131.48706 -127.17089 4.31617 2.27845 -126.74871 695.67098
|
|
5235.0000 -130.98214 -125.80989 5.17225 2.29629 -126.49375 719.60760
|
|
5240.0000 -131.86156 -125.94592 5.91564 2.34833 -125.75028 761.14291
|
|
5245.0000 -130.87822 -126.34866 4.52956 2.33222 -125.98050 765.32160
|
|
5250.0000 -130.89563 -125.56547 5.33016 2.33923 -125.88028 757.19430
|
|
FREEZING PROCESS: loop number 22 T-loop= 695.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 695.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.03502 0.34114 0.16608
|
|
force_rgl> df(natom) -0.23811 -1.81554 0.74678
|
|
5255.0000 -132.13041 -127.24455 4.88586 2.28378 -126.67255 718.75855
|
|
5260.0000 -131.42601 -126.83079 4.59522 2.23399 -127.38379 694.97602
|
|
5265.0000 -132.56508 -127.25865 5.30643 2.26162 -126.98914 696.38428
|
|
5270.0000 -130.51503 -125.97680 4.53823 2.29693 -126.48469 702.15766
|
|
5275.0000 -132.06287 -127.54658 4.51629 2.29947 -126.44839 703.74096
|
|
5280.0000 -132.59208 -128.57449 4.01760 2.20299 -127.82672 638.92126
|
|
5285.0000 -132.62852 -128.55323 4.07529 2.12417 -128.95286 592.67251
|
|
5290.0000 -132.10528 -127.22096 4.88432 2.22121 -127.56650 648.64153
|
|
5295.0000 -131.43506 -126.48416 4.95090 2.28864 -126.60303 731.25468
|
|
5300.0000 -131.14116 -127.03676 4.10441 2.25393 -127.09897 702.96884
|
|
5305.0000 -130.95554 -126.02793 4.92762 2.30815 -126.32439 729.11817
|
|
5310.0000 -130.88992 -126.98563 3.90429 2.29572 -126.50189 720.58447
|
|
5315.0000 -133.15127 -127.89941 5.25186 2.25152 -127.13337 689.46865
|
|
5320.0000 -132.66027 -127.76923 4.89104 2.20337 -127.82136 654.59577
|
|
5325.0000 -131.31918 -127.33274 3.98644 2.21979 -127.58676 683.03752
|
|
5330.0000 -132.44972 -127.30771 5.14201 2.24992 -127.15633 704.78712
|
|
5335.0000 -132.08326 -127.15962 4.92364 2.25839 -127.03522 683.79301
|
|
5340.0000 -130.83031 -126.56308 4.26722 2.23999 -127.29816 650.03782
|
|
5345.0000 -132.41369 -127.79405 4.61965 2.19088 -127.99971 629.80992
|
|
5350.0000 -131.67479 -126.72189 4.95291 2.21597 -127.64134 664.37998
|
|
5355.0000 -131.20244 -125.72627 5.47616 2.27477 -126.80122 700.15249
|
|
5360.0000 -131.73330 -127.36576 4.36754 2.29565 -126.50297 696.95300
|
|
5365.0000 -130.59565 -124.38080 6.21485 2.35175 -125.70142 754.52759
|
|
5370.0000 -131.44635 -126.54668 4.89967 2.40625 -124.92286 779.42543
|
|
5375.0000 -131.96688 -127.73183 4.23505 2.27866 -126.74572 696.54424
|
|
5380.0000 -132.09158 -127.29829 4.79329 2.19993 -127.87052 644.06332
|
|
5385.0000 -131.19232 -125.95316 5.23917 2.30042 -126.43473 741.38897
|
|
5390.0000 -131.58693 -126.17307 5.41387 2.33386 -125.95701 732.95662
|
|
5395.0000 -132.15508 -128.00327 4.15182 2.19093 -127.99910 635.83986
|
|
5400.0000 -131.32023 -127.30267 4.01756 2.24323 -127.25178 669.75646
|
|
5405.0000 -131.02546 -126.83443 4.19103 2.30877 -126.31546 718.41446
|
|
5410.0000 -131.03165 -126.44491 4.58674 2.30307 -126.39691 712.41853
|
|
5415.0000 -130.93678 -126.05746 4.87932 2.32357 -126.10408 738.33144
|
|
5420.0000 -131.56511 -125.75002 5.81509 2.37273 -125.40167 773.89463
|
|
5425.0000 -131.52494 -126.53711 4.98782 2.26611 -126.92492 676.60829
|
|
5430.0000 -132.59647 -127.65659 4.93988 2.26459 -126.94662 665.56454
|
|
5435.0000 -132.10815 -127.23995 4.86819 2.24597 -127.21266 688.60931
|
|
5440.0000 -131.04532 -126.26207 4.78324 2.25493 -127.08468 687.96493
|
|
5445.0000 -131.91249 -126.73736 5.17513 2.29804 -126.46874 717.51458
|
|
5450.0000 -132.54387 -127.49889 5.04498 2.25307 -127.11121 681.73762
|
|
5455.0000 -131.32292 -127.25803 4.06489 2.21714 -127.62462 633.32616
|
|
5460.0000 -131.64948 -126.80920 4.84028 2.27658 -126.77541 688.74913
|
|
5465.0000 -132.24657 -126.93965 5.30692 2.29048 -126.57686 726.68541
|
|
5470.0000 -130.91463 -125.88646 5.02817 2.26473 -126.94466 687.36552
|
|
5475.0000 -131.58070 -126.33394 5.24676 2.29274 -126.54451 698.43264
|
|
5480.0000 -131.61176 -126.85833 4.75342 2.33388 -125.95675 732.86854
|
|
5485.0000 -130.63282 -125.97325 4.65956 2.28280 -126.68651 676.10860
|
|
5490.0000 -132.36953 -127.36364 5.00589 2.30539 -126.36379 713.29478
|
|
5495.0000 -131.37878 -127.00723 4.37154 2.25821 -127.03779 661.09942
|
|
5500.0000 -132.13172 -127.42127 4.71046 2.24885 -127.17163 682.56872
|
|
FREEZING PROCESS: loop number 23 T-loop= 670.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 670.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.94542 -0.67253 3.42740
|
|
force_rgl> df(natom) 1.72891 4.18777 4.47195
|
|
5505.0000 -131.88005 -128.20945 3.67060 2.22636 -127.49283 650.84523
|
|
5510.0000 -131.79862 -127.60603 4.19260 2.20527 -127.79418 650.46310
|
|
5515.0000 -131.03073 -126.82097 4.20977 2.24452 -127.23337 674.72107
|
|
5520.0000 -131.63692 -126.30696 5.32996 2.27385 -126.81435 710.91040
|
|
5525.0000 -132.59500 -127.86911 4.72588 2.23515 -127.36727 667.14215
|
|
5530.0000 -132.97286 -127.79461 5.17824 2.26502 -126.94061 657.07991
|
|
5535.0000 -131.69709 -126.77095 4.92614 2.20794 -127.75607 647.35120
|
|
5540.0000 -131.46288 -126.74553 4.71735 2.29231 -126.55060 719.46999
|
|
5545.0000 -131.83051 -126.83656 4.99394 2.27267 -126.83123 677.90783
|
|
5550.0000 -131.99863 -126.87691 5.12172 2.25056 -127.14710 664.16335
|
|
5555.0000 -131.14493 -126.21899 4.92594 2.27532 -126.79339 707.74875
|
|
5560.0000 -131.57959 -126.35758 5.22201 2.34178 -125.84393 759.22575
|
|
5565.0000 -131.16111 -127.33731 3.82380 2.27078 -126.85824 693.74106
|
|
5570.0000 -131.23554 -126.29935 4.93619 2.26956 -126.87566 686.32122
|
|
5575.0000 -130.77605 -125.91612 4.85993 2.33663 -125.91747 737.76805
|
|
5580.0000 -131.63629 -126.10468 5.53161 2.29103 -126.56897 725.12195
|
|
5585.0000 -131.70982 -127.18946 4.52035 2.27044 -126.86306 701.26398
|
|
5590.0000 -132.20222 -127.74110 4.46112 2.26296 -126.97003 692.17965
|
|
5595.0000 -131.83827 -126.33573 5.50254 2.24522 -127.22337 663.01198
|
|
5600.0000 -132.41433 -126.66585 5.74849 2.31982 -126.15762 715.85574
|
|
5605.0000 -132.50869 -127.92065 4.58804 2.25007 -127.15408 679.34831
|
|
5610.0000 -132.30274 -128.02554 4.27720 2.19931 -127.87927 641.33983
|
|
5615.0000 -132.08304 -127.45969 4.62335 2.20786 -127.75716 652.37656
|
|
5620.0000 -131.31722 -126.77397 4.54325 2.29383 -126.52892 711.60568
|
|
5625.0000 -130.94520 -124.97935 5.96584 2.36171 -125.55915 744.27714
|
|
5630.0000 -132.39885 -127.95062 4.44823 2.30159 -126.41803 693.35847
|
|
5635.0000 -132.02918 -127.37051 4.65867 2.18291 -128.11367 605.20078
|
|
5640.0000 -131.80550 -127.02102 4.78448 2.25883 -127.02899 685.85800
|
|
5645.0000 -133.32831 -128.72206 4.60624 2.18191 -128.12793 633.26234
|
|
5650.0000 -132.26590 -127.99315 4.27275 2.22952 -127.44765 652.87556
|
|
5655.0000 -132.03887 -127.75397 4.28490 2.16355 -128.39026 618.41643
|
|
5660.0000 -132.00843 -127.13339 4.87504 2.27896 -126.74141 691.45833
|
|
5665.0000 -131.03233 -126.33798 4.69435 2.26285 -126.97157 681.97445
|
|
5670.0000 -130.70005 -126.18537 4.51468 2.30291 -126.39925 717.38779
|
|
5675.0000 -131.63036 -126.35890 5.27146 2.28914 -126.59599 693.10432
|
|
5680.0000 -130.79576 -126.06766 4.72810 2.31003 -126.29748 731.98615
|
|
5685.0000 -131.76822 -126.58418 5.18404 2.28632 -126.63622 692.21424
|
|
5690.0000 -132.17302 -128.11268 4.06034 2.20110 -127.85374 639.94392
|
|
5695.0000 -133.45865 -128.69113 4.76752 2.15566 -128.50289 592.61184
|
|
5700.0000 -133.01191 -128.75703 4.25488 2.15761 -128.47504 591.81855
|
|
5705.0000 -131.63800 -126.78589 4.85211 2.18469 -128.08816 623.87804
|
|
5710.0000 -131.62225 -126.42582 5.19643 2.29125 -126.56585 696.90583
|
|
5715.0000 -130.58360 -125.38210 5.20150 2.31520 -126.22371 736.11112
|
|
5720.0000 -131.38025 -127.08061 4.29964 2.29687 -126.48552 705.83015
|
|
5725.0000 -132.31248 -128.55742 3.75506 2.20709 -127.76823 647.03483
|
|
5730.0000 -131.85303 -127.95858 3.89445 2.16239 -128.40672 607.02561
|
|
5735.0000 -132.03332 -127.25996 4.77335 2.25400 -127.09800 671.96206
|
|
5740.0000 -132.40069 -128.10998 4.29071 2.19102 -127.99777 636.88191
|
|
5745.0000 -132.25903 -127.53176 4.72728 2.25605 -127.06870 694.04642
|
|
5750.0000 -132.06164 -126.76778 5.29386 2.23916 -127.31004 656.30006
|
|
FREEZING PROCESS: loop number 24 T-loop= 645.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 645.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.41496 -4.17815 0.46937
|
|
force_rgl> df(natom) 0.04457 -0.24103 -2.65566
|
|
5755.0000 -132.51639 -127.55500 4.96138 2.20921 -127.73790 659.47782
|
|
5760.0000 -133.11269 -127.88074 5.23196 2.19351 -127.96221 631.37438
|
|
5765.0000 -132.78608 -128.43085 4.35523 2.20489 -127.79958 633.63785
|
|
5770.0000 -131.45870 -127.04488 4.41382 2.20923 -127.73753 682.13769
|
|
5775.0000 -132.59137 -128.17929 4.41208 2.20730 -127.76522 627.97441
|
|
5780.0000 -132.53943 -127.61459 4.92485 2.18087 -128.14276 613.72560
|
|
5785.0000 -132.29116 -127.77251 4.51865 2.22933 -127.45044 659.90018
|
|
5790.0000 -132.86209 -129.04459 3.81750 2.17429 -128.23671 612.37762
|
|
5795.0000 -130.82984 -126.29397 4.53586 2.26562 -126.93197 684.46342
|
|
5800.0000 -131.83339 -127.28093 4.55246 2.28004 -126.72599 681.63924
|
|
5805.0000 -130.85587 -126.14286 4.71301 2.28638 -126.63540 689.00065
|
|
5810.0000 -132.74845 -127.82514 4.92331 2.20615 -127.78153 623.63113
|
|
5815.0000 -132.49552 -128.24228 4.25323 2.19431 -127.95078 649.62556
|
|
5820.0000 -132.85820 -127.08447 5.77374 2.21773 -127.61618 650.53642
|
|
5825.0000 -131.77456 -127.02438 4.75019 2.25455 -127.09010 651.19065
|
|
5830.0000 -131.76382 -126.87105 4.89277 2.24995 -127.15581 668.50681
|
|
5835.0000 -133.12528 -127.64814 5.47714 2.24589 -127.21392 697.31484
|
|
5840.0000 -130.83866 -125.94088 4.89778 2.26961 -126.87500 688.73386
|
|
5845.0000 -131.88042 -127.71338 4.16703 2.26379 -126.95809 666.41893
|
|
5850.0000 -132.73417 -128.29909 4.43508 2.17682 -128.20060 603.97705
|
|
5855.0000 -133.69574 -129.13367 4.56207 2.13636 -128.77865 651.56716
|
|
5860.0000 -134.18432 -129.32323 4.86108 2.07549 -129.64824 617.20705
|
|
5865.0000 -133.21230 -128.86125 4.35105 2.10315 -129.25317 647.22615
|
|
5870.0000 -133.13482 -128.21123 4.92359 2.14548 -128.64833 655.23988
|
|
5875.0000 -133.40567 -129.41907 3.98659 2.13988 -128.72843 631.07194
|
|
5880.0000 -133.92176 -129.27609 4.64567 2.08748 -129.47698 600.05398
|
|
5885.0000 -133.00116 -128.04804 4.95312 2.14973 -128.58760 631.61695
|
|
5890.0000 -132.76611 -127.50622 5.25989 2.21759 -127.61813 690.24154
|
|
5895.0000 -132.48883 -127.97189 4.51694 2.18097 -128.14136 625.45309
|
|
5900.0000 -131.95297 -127.83049 4.12248 2.18941 -128.02068 593.65131
|
|
5905.0000 -132.28893 -127.00835 5.28058 2.24150 -127.27656 628.88955
|
|
5910.0000 -131.21717 -126.77405 4.44312 2.24975 -127.15877 675.55977
|
|
5915.0000 -132.27958 -127.46516 4.81443 2.24782 -127.18628 728.48337
|
|
5920.0000 -132.63573 -127.18571 5.45002 2.23679 -127.34383 664.86046
|
|
5925.0000 -132.00768 -127.09024 4.91744 2.24252 -127.26205 696.11360
|
|
5930.0000 -130.91992 -126.98066 3.93926 2.20710 -127.76803 652.41745
|
|
5935.0000 -132.01589 -126.68734 5.32855 2.23971 -127.30219 663.41959
|
|
5940.0000 -131.54531 -127.01869 4.52662 2.29959 -126.44667 715.33510
|
|
5945.0000 -131.52882 -126.71116 4.81765 2.27170 -126.84507 704.47750
|
|
5950.0000 -132.40906 -127.83979 4.56928 2.25147 -127.13412 673.27197
|
|
5955.0000 -131.18780 -126.46583 4.72197 2.23791 -127.32792 644.65479
|
|
5960.0000 -131.73595 -126.71367 5.02228 2.30314 -126.39590 719.39923
|
|
5965.0000 -132.45631 -128.39750 4.05880 2.26971 -126.87352 709.55120
|
|
5970.0000 -132.41043 -128.04226 4.36817 2.17854 -128.17610 635.95711
|
|
5975.0000 -132.43280 -128.04982 4.38297 2.18087 -128.14282 605.89893
|
|
5980.0000 -131.27750 -127.36278 3.91472 2.16282 -128.40063 598.27943
|
|
5985.0000 -131.65264 -126.90935 4.74329 2.21985 -127.58581 651.18397
|
|
5990.0000 -133.07707 -128.55429 4.52278 2.20696 -127.76997 643.45579
|
|
5995.0000 -132.00034 -127.38507 4.61527 2.20264 -127.83178 629.08351
|
|
6000.0000 -131.99729 -127.56767 4.42961 2.23346 -127.39142 673.02523
|
|
FREEZING PROCESS: loop number 25 T-loop= 620.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 620.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.11132 5.91934 1.61502
|
|
force_rgl> df(natom) -0.98153 -2.74455 1.92734
|
|
6005.0000 -132.61116 -127.49089 5.12027 2.20557 -127.78983 664.33847
|
|
6010.0000 -133.93538 -130.38686 3.54852 2.10555 -129.21884 604.29744
|
|
6015.0000 -133.58406 -129.46881 4.11525 2.08216 -129.55302 557.24744
|
|
6020.0000 -133.87458 -130.03079 3.84380 2.03794 -130.18479 499.60271
|
|
6025.0000 -133.29000 -129.64858 3.64142 2.09878 -129.31553 574.96508
|
|
6030.0000 -133.42394 -129.48680 3.93714 2.10560 -129.21818 578.90397
|
|
6035.0000 -133.46353 -129.38259 4.08095 2.11034 -129.15043 569.26636
|
|
6040.0000 -131.34285 -127.75794 3.58490 2.13712 -128.76781 596.70499
|
|
6045.0000 -130.95128 -126.79484 4.15644 2.27836 -126.74996 689.32083
|
|
6050.0000 -132.50594 -127.69849 4.80745 2.24395 -127.24163 651.55813
|
|
6055.0000 -132.94276 -127.46372 5.47904 2.22769 -127.47381 670.00259
|
|
6060.0000 -131.51426 -127.61889 3.89537 2.21526 -127.65140 645.15008
|
|
6065.0000 -133.04969 -128.64144 4.40825 2.17372 -128.24495 625.53018
|
|
6070.0000 -131.41832 -127.56333 3.85499 2.20618 -127.78113 636.18790
|
|
6075.0000 -132.65853 -128.60888 4.04965 2.20071 -127.85929 630.77505
|
|
6080.0000 -132.05078 -127.51648 4.53430 2.19556 -127.93288 621.88515
|
|
6085.0000 -132.08949 -127.17498 4.91451 2.23060 -127.43226 683.29997
|
|
6090.0000 -132.50569 -128.88160 3.62409 2.22131 -127.56505 673.76015
|
|
6095.0000 -132.06305 -127.24399 4.81906 2.17000 -128.29801 627.24897
|
|
6100.0000 -132.63622 -128.29553 4.34069 2.20960 -127.73233 654.96753
|
|
6105.0000 -133.01017 -128.25480 4.75537 2.17641 -128.20647 649.96723
|
|
6110.0000 -133.41001 -129.73153 3.67848 2.13202 -128.84062 595.97426
|
|
6115.0000 -133.21867 -129.23406 3.98462 2.08310 -129.53956 545.96885
|
|
6120.0000 -132.11950 -128.04231 4.07719 2.12550 -128.93385 578.54614
|
|
6125.0000 -132.28708 -127.66373 4.62335 2.24211 -127.26784 654.64702
|
|
6130.0000 -131.51290 -126.85239 4.66051 2.21852 -127.60483 662.10320
|
|
6135.0000 -131.88299 -127.48346 4.39953 2.24452 -127.23340 673.71391
|
|
6140.0000 -133.07987 -129.28773 3.79214 2.16272 -128.40210 633.59983
|
|
6145.0000 -131.65708 -128.22713 3.42996 2.14969 -128.58827 576.04478
|
|
6150.0000 -131.03071 -126.11308 4.91763 2.24176 -127.27281 628.45619
|
|
6155.0000 -132.72149 -127.72061 5.00088 2.23011 -127.43925 670.87412
|
|
6160.0000 -132.30041 -127.50491 4.79549 2.22146 -127.56280 675.93373
|
|
6165.0000 -131.80787 -127.75062 4.05725 2.23277 -127.40136 671.04755
|
|
6170.0000 -133.82668 -128.08952 5.73716 2.22131 -127.56508 660.61296
|
|
6175.0000 -133.18033 -128.42125 4.75908 2.14029 -128.72247 599.96253
|
|
6180.0000 -132.96071 -128.04159 4.91912 2.16816 -128.32441 596.66274
|
|
6185.0000 -132.51986 -128.25967 4.26019 2.17651 -128.20502 615.74730
|
|
6190.0000 -131.85004 -127.27440 4.57564 2.24841 -127.17791 664.94496
|
|
6195.0000 -132.34001 -127.60376 4.73625 2.21885 -127.60017 661.26179
|
|
6200.0000 -132.37088 -127.96447 4.40641 2.19918 -127.88114 643.57812
|
|
6205.0000 -132.23763 -127.59930 4.63833 2.26659 -126.91816 676.31804
|
|
6210.0000 -132.85282 -129.33227 3.52055 2.18498 -128.08407 621.72259
|
|
6215.0000 -132.77077 -128.52122 4.24956 2.13123 -128.85199 581.92140
|
|
6220.0000 -132.68795 -127.98403 4.70392 2.20552 -127.79060 646.52640
|
|
6225.0000 -132.37436 -128.72051 3.65384 2.14156 -128.70434 606.72701
|
|
6230.0000 -132.35249 -128.75692 3.59557 2.13040 -128.86386 588.04523
|
|
6235.0000 -132.79851 -128.06273 4.73579 2.10944 -129.16327 586.70890
|
|
6240.0000 -132.65526 -128.09939 4.55586 2.16590 -128.35667 623.91228
|
|
6245.0000 -132.81398 -128.44686 4.36712 2.17406 -128.24001 622.10269
|
|
6250.0000 -132.03051 -128.04851 3.98200 2.15180 -128.55801 616.16613
|
|
FREEZING PROCESS: loop number 26 T-loop= 595.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 595.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.64437 1.68998 -0.55374
|
|
force_rgl> df(natom) 0.44852 1.47131 0.70391
|
|
6255.0000 -133.65279 -129.58639 4.06640 2.15958 -128.44688 591.33710
|
|
6260.0000 -132.63846 -127.78592 4.85254 2.15234 -128.55037 610.75835
|
|
6265.0000 -132.47279 -128.37422 4.09857 2.14180 -128.70089 596.27780
|
|
6270.0000 -133.07125 -129.00616 4.06509 2.10951 -129.16229 585.79789
|
|
6275.0000 -134.12035 -129.48049 4.63986 2.09485 -129.37163 549.82277
|
|
6280.0000 -133.82993 -129.17053 4.65940 2.07439 -129.66393 545.24074
|
|
6285.0000 -134.03720 -130.13215 3.90505 2.11591 -129.07086 600.08010
|
|
6290.0000 -133.17713 -129.69066 3.48647 2.07348 -129.67699 549.25804
|
|
6295.0000 -132.66762 -129.18456 3.48306 2.08749 -129.47685 558.99854
|
|
6300.0000 -131.73396 -127.78566 3.94830 2.12683 -128.91484 568.72125
|
|
6305.0000 -131.54908 -127.37352 4.17556 2.25276 -127.11566 671.86610
|
|
6310.0000 -132.59163 -129.39744 3.19419 2.13511 -128.79658 566.58057
|
|
6315.0000 -133.54302 -129.74659 3.79643 2.10128 -129.27985 521.98860
|
|
6320.0000 -133.21278 -129.21900 3.99378 2.13822 -128.75211 602.19927
|
|
6325.0000 -133.26172 -129.36847 3.89325 2.11027 -129.15143 593.71540
|
|
6330.0000 -134.06078 -130.67406 3.38671 2.03258 -130.26138 521.41533
|
|
6335.0000 -132.93898 -129.42550 3.51349 2.04118 -130.13845 508.59207
|
|
6340.0000 -132.24336 -128.35696 3.88640 2.13195 -128.84163 585.40934
|
|
6345.0000 -133.12567 -128.55678 4.56889 2.14195 -128.69881 597.69332
|
|
6350.0000 -131.96653 -128.15872 3.80781 2.15744 -128.47746 624.61089
|
|
6355.0000 -132.29857 -128.23500 4.06357 2.17123 -128.28050 597.38347
|
|
6360.0000 -132.43147 -128.66891 3.76256 2.16443 -128.37768 602.06962
|
|
6365.0000 -133.59384 -129.44377 4.15007 2.11031 -129.15086 571.82185
|
|
6370.0000 -133.97788 -129.22034 4.75754 2.12089 -128.99973 581.19070
|
|
6375.0000 -133.82021 -129.50419 4.31602 2.07545 -129.64882 551.51829
|
|
6380.0000 -134.25858 -130.22840 4.03017 2.08927 -129.45136 561.91930
|
|
6385.0000 -133.70540 -129.86283 3.84257 2.07315 -129.68173 549.87041
|
|
6390.0000 -133.01518 -129.56532 3.44987 2.05449 -129.94829 527.51267
|
|
6395.0000 -131.97242 -128.14043 3.83198 2.14747 -128.61987 611.93292
|
|
6400.0000 -132.38032 -127.82093 4.55938 2.16405 -128.38301 622.69097
|
|
6405.0000 -131.74810 -127.87635 3.87175 2.19722 -127.90915 654.37508
|
|
6410.0000 -131.76902 -126.84506 4.92396 2.25666 -127.06002 698.29790
|
|
6415.0000 -132.83435 -128.25088 4.58347 2.19452 -127.94777 630.79124
|
|
6420.0000 -132.30677 -127.58290 4.72387 2.20283 -127.82900 635.62536
|
|
6425.0000 -132.55109 -128.92823 3.62286 2.16579 -128.35820 611.05568
|
|
6430.0000 -132.98381 -129.29613 3.68768 2.10693 -129.19906 581.27430
|
|
6435.0000 -132.85374 -129.04422 3.80952 2.11920 -129.02385 597.83989
|
|
6440.0000 -132.34893 -128.34393 4.00500 2.14376 -128.67295 631.95659
|
|
6445.0000 -133.12684 -128.56119 4.56565 2.15072 -128.57347 594.11284
|
|
6450.0000 -132.66524 -128.22663 4.43861 2.13503 -128.79764 587.04483
|
|
6455.0000 -132.57209 -128.33354 4.23855 2.15778 -128.47257 595.60056
|
|
6460.0000 -133.00386 -128.67896 4.32491 2.13198 -128.84129 592.82099
|
|
6465.0000 -133.67460 -129.80025 3.87435 2.10905 -129.16880 548.02562
|
|
6470.0000 -133.70565 -129.47362 4.23204 2.09614 -129.35333 563.12187
|
|
6475.0000 -132.40645 -128.32858 4.07787 2.15738 -128.47836 608.55724
|
|
6480.0000 -132.09825 -128.05364 4.04460 2.19763 -127.90333 634.04129
|
|
6485.0000 -132.77146 -128.57646 4.19500 2.16521 -128.36649 580.84719
|
|
6490.0000 -133.54066 -129.51239 4.02826 2.08808 -129.46835 537.60817
|
|
6495.0000 -132.33734 -128.37257 3.96478 2.12016 -129.01012 564.92240
|
|
6500.0000 -133.31596 -128.57650 4.73946 2.15204 -128.55462 597.79479
|
|
FREEZING PROCESS: loop number 27 T-loop= 570.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 570.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.53005 -3.70250 2.24804
|
|
force_rgl> df(natom) -0.47601 -1.05428 1.05670
|
|
6505.0000 -133.37057 -129.14925 4.22133 2.12335 -128.96448 579.16185
|
|
6510.0000 -133.62893 -130.27420 3.35473 2.05629 -129.92259 518.85017
|
|
6515.0000 -133.68032 -130.07100 3.60932 2.04064 -130.14624 510.02230
|
|
6520.0000 -133.15094 -129.50672 3.64422 2.04992 -130.01360 558.60679
|
|
6525.0000 -134.78306 -130.28964 4.49341 2.05574 -129.93038 555.57267
|
|
6530.0000 -134.01358 -130.25762 3.75596 2.02617 -130.35297 553.77987
|
|
6535.0000 -133.01787 -129.85991 3.15796 2.06819 -129.75263 553.05254
|
|
6540.0000 -133.55275 -129.41878 4.13397 2.07834 -129.60751 557.36737
|
|
6545.0000 -132.42352 -129.01634 3.40718 2.11185 -129.12889 569.26131
|
|
6550.0000 -133.74373 -129.62127 4.12246 2.09745 -129.33456 549.75184
|
|
6555.0000 -132.91729 -128.40797 4.50931 2.12522 -128.93777 597.77109
|
|
6560.0000 -133.15045 -129.61574 3.53471 2.09333 -129.39345 555.87792
|
|
6565.0000 -132.75571 -128.74324 4.01247 2.11190 -129.12812 547.20432
|
|
6570.0000 -133.38237 -129.16775 4.21461 2.14470 -128.65956 570.60496
|
|
6575.0000 -133.38240 -129.60285 3.77955 2.09161 -129.41793 560.31588
|
|
6580.0000 -131.83432 -128.19906 3.63526 2.11044 -129.14897 572.08707
|
|
6585.0000 -131.95226 -128.52734 3.42492 2.17990 -128.15669 639.96906
|
|
6590.0000 -133.81092 -129.01552 4.79541 2.14321 -128.68079 596.45164
|
|
6595.0000 -133.39126 -129.57193 3.81933 2.08252 -129.54779 548.10622
|
|
6600.0000 -133.03031 -128.71311 4.31720 2.12392 -128.95637 581.79903
|
|
6605.0000 -133.15164 -129.08339 4.06826 2.12631 -128.92219 602.12293
|
|
6610.0000 -132.95994 -129.37839 3.58156 2.09326 -129.39439 567.50231
|
|
6615.0000 -133.47783 -129.94245 3.53538 2.08996 -129.44150 563.95360
|
|
6620.0000 -133.40223 -129.42402 3.97820 2.06118 -129.85267 549.43264
|
|
6625.0000 -133.74888 -129.74419 4.00470 2.07840 -129.60668 558.03123
|
|
6630.0000 -134.87923 -131.12665 3.75257 2.00509 -130.65412 517.17785
|
|
6635.0000 -133.94687 -129.32521 4.62166 2.03185 -130.27175 595.92627
|
|
6640.0000 -134.80467 -130.50129 4.30338 2.03281 -130.25805 581.09364
|
|
6645.0000 -134.24666 -130.01141 4.23526 2.08348 -129.53418 594.61322
|
|
6650.0000 -133.38527 -129.34133 4.04393 2.07987 -129.58578 572.00702
|
|
6655.0000 -133.80942 -129.46180 4.34762 2.09567 -129.36001 561.72620
|
|
6660.0000 -133.76524 -129.33741 4.42783 2.10461 -129.23228 572.60631
|
|
6665.0000 -134.12998 -130.16867 3.96132 2.09186 -129.41439 577.28651
|
|
6670.0000 -133.39250 -130.14759 3.24490 2.05840 -129.89241 544.84699
|
|
6675.0000 -133.68560 -129.87731 3.80830 2.03898 -130.16986 528.10982
|
|
6680.0000 -134.05041 -129.84080 4.20961 2.03842 -130.17786 519.20420
|
|
6685.0000 -132.75926 -128.31697 4.44229 2.12033 -129.00763 586.69490
|
|
6690.0000 -133.20181 -128.79177 4.41004 2.13475 -128.80168 600.25970
|
|
6695.0000 -132.26256 -127.79209 4.47047 2.18418 -128.09542 617.41577
|
|
6700.0000 -132.81767 -128.23928 4.57840 2.19126 -127.99426 659.09604
|
|
6705.0000 -132.82823 -129.24211 3.58611 2.14654 -128.63318 596.71065
|
|
6710.0000 -134.15404 -129.51849 4.63554 2.10834 -129.17899 575.57152
|
|
6715.0000 -133.55147 -128.93804 4.61343 2.10559 -129.21828 573.12806
|
|
6720.0000 -133.17958 -129.19917 3.98041 2.11313 -129.11050 572.25128
|
|
6725.0000 -133.07624 -129.26404 3.81220 2.09129 -129.42249 520.97577
|
|
6730.0000 -132.52532 -128.31493 4.21039 2.12992 -128.87070 581.97652
|
|
6735.0000 -133.63083 -129.22334 4.40749 2.14491 -128.65649 624.77613
|
|
6740.0000 -134.31697 -130.05552 4.26145 2.06818 -129.75273 553.19988
|
|
6745.0000 -134.95252 -130.47579 4.47673 2.02782 -130.32926 568.70323
|
|
6750.0000 -135.50397 -130.57970 4.92427 2.01742 -130.47797 602.94278
|
|
FREEZING PROCESS: loop number 28 T-loop= 545.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 545.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.04412 -0.74280 2.55150
|
|
force_rgl> df(natom) -1.67154 -3.63206 -1.96321
|
|
6755.0000 -135.47132 -131.77682 3.69450 1.96984 -131.15768 563.63787
|
|
6760.0000 -136.51456 -132.05415 4.46041 1.94444 -131.52051 548.36035
|
|
6765.0000 -135.77433 -132.17224 3.60210 1.91177 -131.98726 516.98646
|
|
6770.0000 -135.11031 -131.53253 3.57778 1.91215 -131.98189 507.34585
|
|
6775.0000 -135.23082 -131.43813 3.79269 1.93973 -131.58777 536.36924
|
|
6780.0000 -135.14294 -131.79733 3.34561 1.95519 -131.36702 550.45521
|
|
6785.0000 -135.34881 -132.15324 3.19557 1.91866 -131.88892 520.54401
|
|
6790.0000 -134.75577 -131.15886 3.59692 1.93341 -131.67807 534.76294
|
|
6795.0000 -134.85072 -130.89627 3.95445 1.94998 -131.44143 543.01504
|
|
6800.0000 -134.77597 -131.35972 3.41625 1.95737 -131.33576 555.07850
|
|
6805.0000 -134.73850 -130.72291 4.01559 2.00376 -130.67309 586.60825
|
|
6810.0000 -134.76753 -130.79504 3.97248 1.98408 -130.95417 577.73969
|
|
6815.0000 -134.45679 -131.28272 3.17407 1.96199 -131.26987 553.84644
|
|
6820.0000 -134.92849 -131.36535 3.56314 1.96933 -131.16491 563.23491
|
|
6825.0000 -134.73447 -130.63340 4.10107 1.98090 -130.99967 588.47469
|
|
6830.0000 -135.96973 -131.29404 4.67569 1.99330 -130.82250 589.05157
|
|
6835.0000 -135.56918 -132.41863 3.15055 1.92611 -131.78236 529.26654
|
|
6840.0000 -135.41823 -132.53133 2.88690 1.88590 -132.35687 486.92798
|
|
6845.0000 -135.61337 -132.19717 3.41620 1.88372 -132.38809 494.97094
|
|
6850.0000 -135.18337 -131.17383 4.00953 1.91836 -131.89319 519.29168
|
|
6855.0000 -136.16349 -131.84994 4.31355 1.93914 -131.59631 544.81242
|
|
6860.0000 -135.17540 -131.42701 3.74839 1.92692 -131.77086 528.54967
|
|
6865.0000 -135.10965 -130.91312 4.19653 2.00605 -130.64033 588.33931
|
|
6870.0000 -134.93983 -131.20020 3.73963 1.97524 -131.08059 563.87129
|
|
6875.0000 -135.05622 -130.85688 4.19934 1.99702 -130.76934 585.20271
|
|
6880.0000 -136.11125 -132.08204 4.02921 1.96380 -131.24396 557.44761
|
|
6885.0000 -135.37814 -131.87103 3.50710 1.89146 -132.27749 498.91752
|
|
6890.0000 -135.35573 -131.83564 3.52009 1.93992 -131.58508 542.41874
|
|
6895.0000 -135.56140 -132.11106 3.45033 1.91068 -132.00285 512.99866
|
|
6900.0000 -135.45581 -131.50975 3.94606 1.94482 -131.51511 540.03617
|
|
6905.0000 -135.76269 -130.84102 4.92167 1.96068 -131.28853 553.48876
|
|
6910.0000 -135.34424 -131.35589 3.98835 1.98280 -130.97256 581.21974
|
|
6915.0000 -135.65230 -131.03466 4.61764 1.98786 -130.90026 584.91293
|
|
6920.0000 -135.60414 -130.45067 5.15346 1.98642 -130.92086 586.20990
|
|
6925.0000 -135.17266 -131.59660 3.57606 1.96159 -131.27558 552.06959
|
|
6930.0000 -135.24064 -130.78425 4.45640 1.96966 -131.16030 570.15729
|
|
6935.0000 -134.85069 -130.75248 4.09821 1.97599 -131.06981 578.28471
|
|
6940.0000 -136.10547 -131.59177 4.51370 1.95287 -131.40016 544.77233
|
|
6945.0000 -135.08693 -131.68079 3.40614 1.93453 -131.66211 540.18469
|
|
6950.0000 -134.89893 -131.05087 3.84805 1.95732 -131.33649 554.24974
|
|
6955.0000 -135.70002 -132.15249 3.54753 1.93049 -131.71990 531.84110
|
|
6960.0000 -135.44896 -132.14897 3.29999 1.90224 -132.12341 503.73192
|
|
6965.0000 -136.30724 -132.48585 3.82139 1.86062 -132.71807 467.26360
|
|
6970.0000 -135.44511 -131.68662 3.75850 1.92621 -131.78094 530.79145
|
|
6975.0000 -135.73657 -132.41539 3.32118 1.89787 -132.18585 504.70616
|
|
6980.0000 -135.41000 -131.97820 3.43180 1.88056 -132.43314 486.45140
|
|
6985.0000 -134.73548 -131.07167 3.66380 1.93283 -131.68636 530.99810
|
|
6990.0000 -134.95401 -130.81685 4.13716 1.97245 -131.12044 565.87873
|
|
6995.0000 -134.01678 -131.19021 2.82657 1.99741 -130.76379 591.21744
|
|
7000.0000 -134.74017 -130.40480 4.33537 1.99607 -130.78299 586.31345
|
|
FREEZING PROCESS: loop number 29 T-loop= 520.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 520.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.47757 0.06801 -1.64967
|
|
force_rgl> df(natom) -0.34029 -0.18998 -0.21014
|
|
7005.0000 -135.03577 -130.98582 4.04995 1.99586 -130.78587 588.57220
|
|
7010.0000 -135.22727 -131.65589 3.57137 1.95975 -131.30182 563.26483
|
|
7015.0000 -135.40524 -131.94050 3.46473 1.89448 -132.23432 499.44309
|
|
7020.0000 -136.00693 -132.13815 3.86878 1.91348 -131.96287 525.13736
|
|
7025.0000 -135.88154 -132.03124 3.85029 1.91177 -131.98735 520.86911
|
|
7030.0000 -136.16294 -131.64700 4.51594 1.95195 -131.41320 550.95893
|
|
7035.0000 -135.41054 -130.91653 4.49401 1.96177 -131.27294 561.52490
|
|
7040.0000 -135.34178 -132.19523 3.14655 1.94876 -131.45878 539.70984
|
|
7045.0000 -135.52826 -132.42147 3.10679 1.88771 -132.33109 491.14038
|
|
7050.0000 -136.33983 -132.85470 3.48513 1.84248 -132.97725 451.99853
|
|
7055.0000 -135.13470 -131.55106 3.58364 1.88830 -132.32261 492.93755
|
|
7060.0000 -135.80711 -132.07131 3.73580 1.92036 -131.86453 517.40893
|
|
7065.0000 -136.04985 -132.43241 3.61744 1.88896 -132.31322 493.82355
|
|
7070.0000 -136.02675 -132.72986 3.29689 1.86837 -132.60734 478.36358
|
|
7075.0000 -135.17707 -130.85789 4.31918 1.92814 -131.75336 535.18665
|
|
7080.0000 -135.44382 -131.32900 4.11482 1.93251 -131.69097 531.62635
|
|
7085.0000 -135.59652 -131.52401 4.07251 1.95547 -131.36296 556.12384
|
|
7090.0000 -136.07911 -132.57264 3.50647 1.89485 -132.22897 495.03018
|
|
7095.0000 -135.29365 -131.69260 3.60105 1.91922 -131.88089 523.47422
|
|
7100.0000 -135.74823 -130.93999 4.80824 1.94445 -131.52035 533.14165
|
|
7105.0000 -135.48890 -131.64736 3.84154 1.97615 -131.06745 567.89063
|
|
7110.0000 -135.12055 -131.32257 3.79797 1.97910 -131.02544 578.34492
|
|
7115.0000 -135.64153 -131.93393 3.70760 1.95978 -131.30140 548.27574
|
|
7120.0000 -135.83477 -132.27056 3.56422 1.91915 -131.88182 517.87302
|
|
7125.0000 -135.61880 -131.57549 4.04331 1.94518 -131.50992 543.62987
|
|
7130.0000 -134.26139 -130.59330 3.66810 1.97798 -131.04132 577.95890
|
|
7135.0000 -136.01230 -131.96431 4.04798 1.95823 -131.32352 547.46634
|
|
7140.0000 -135.64203 -132.28345 3.35858 1.89948 -132.16286 495.91988
|
|
7145.0000 -135.76019 -132.57281 3.18738 1.89213 -132.26786 502.85320
|
|
7150.0000 -135.37187 -131.22939 4.14249 1.92102 -131.85519 520.85751
|
|
7155.0000 -134.69926 -130.19808 4.50117 1.94918 -131.45278 550.17932
|
|
7160.0000 -134.83364 -130.70219 4.13145 2.02438 -130.37850 569.55036
|
|
7165.0000 -132.75957 -128.36720 4.39237 2.09143 -129.42057 625.89641
|
|
7170.0000 -132.93153 -129.45149 3.48003 2.11436 -129.09293 573.77993
|
|
7175.0000 -133.84318 -129.91668 3.92650 2.09397 -129.38434 584.79004
|
|
7180.0000 -133.79826 -130.43458 3.36368 2.05006 -130.01166 534.96680
|
|
7185.0000 -134.69848 -131.11989 3.57859 1.99870 -130.74539 502.69665
|
|
7190.0000 -135.12142 -130.69486 4.42656 2.00477 -130.65865 497.67323
|
|
7195.0000 -134.17228 -130.23435 3.93793 2.01448 -130.51997 568.90093
|
|
7200.0000 -134.64085 -130.44848 4.19236 2.01921 -130.45233 566.69029
|
|
7205.0000 -135.81011 -132.52120 3.28891 1.96391 -131.24243 522.35613
|
|
7210.0000 -135.26364 -132.28242 2.98121 1.86285 -132.68624 468.41765
|
|
7215.0000 -135.27009 -131.78410 3.48599 1.92914 -131.73914 526.32726
|
|
7220.0000 -134.82753 -131.45786 3.36968 1.93649 -131.63419 542.71981
|
|
7225.0000 -134.92891 -131.79012 3.13879 1.94532 -131.50803 534.28813
|
|
7230.0000 -135.48047 -131.11311 4.36735 1.90683 -132.05784 506.08747
|
|
7235.0000 -135.07080 -130.86778 4.20302 2.02166 -130.41729 621.12393
|
|
7240.0000 -134.97203 -130.59857 4.37345 1.97803 -131.04066 577.75361
|
|
7245.0000 -135.81234 -131.80182 4.01052 1.93935 -131.59332 536.56912
|
|
7250.0000 -135.48641 -131.64269 3.84371 1.94155 -131.56180 543.93422
|
|
FREEZING PROCESS: loop number 30 T-loop= 495.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 495.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.28129 -3.47463 4.72803
|
|
force_rgl> df(natom) 1.22011 1.25857 -0.17129
|
|
7255.0000 -135.01592 -131.03749 3.97843 1.93271 -131.68819 528.60175
|
|
7260.0000 -135.00896 -130.92778 4.08118 2.02261 -130.40376 579.22211
|
|
7265.0000 -136.08070 -132.17837 3.90233 1.93407 -131.66863 532.55249
|
|
7270.0000 -135.79976 -131.27623 4.52353 1.94226 -131.55176 547.60202
|
|
7275.0000 -136.00090 -132.88518 3.11572 1.89341 -132.24954 507.54194
|
|
7280.0000 -135.80622 -132.27144 3.53479 1.86754 -132.61912 469.98277
|
|
7285.0000 -135.81083 -132.38342 3.42741 1.90604 -132.06920 504.39720
|
|
7290.0000 -136.42768 -132.60121 3.82646 1.87486 -132.51465 482.00293
|
|
7295.0000 -135.90198 -132.60255 3.29942 1.88226 -132.40893 486.49113
|
|
7300.0000 -135.85661 -132.91680 2.93981 1.87622 -132.49515 479.06271
|
|
7305.0000 -135.40319 -131.86101 3.54218 1.89557 -132.21875 497.73367
|
|
7310.0000 -135.71492 -132.68000 3.03492 1.89798 -132.18434 501.78395
|
|
7315.0000 -135.82596 -132.25521 3.57075 1.87094 -132.57054 477.81222
|
|
7320.0000 -135.44398 -131.95755 3.48642 1.89572 -132.21656 494.12533
|
|
7325.0000 -135.81809 -132.70246 3.11563 1.88583 -132.35794 490.76102
|
|
7330.0000 -136.31056 -133.43982 2.87075 1.85503 -132.79794 458.85162
|
|
7335.0000 -135.87495 -132.42568 3.44928 1.84091 -132.99965 454.20066
|
|
7340.0000 -136.36884 -133.33852 3.03032 1.84951 -132.87680 468.72099
|
|
7345.0000 -135.91067 -132.38249 3.52818 1.84693 -132.91361 466.66212
|
|
7350.0000 -135.46862 -132.22176 3.24686 1.89187 -132.27154 502.91270
|
|
7355.0000 -136.12092 -132.55629 3.56463 1.90570 -132.07399 506.60746
|
|
7360.0000 -135.55227 -132.51303 3.03924 1.88993 -132.29937 492.48451
|
|
7365.0000 -136.27644 -132.70240 3.57403 1.87199 -132.55567 483.03889
|
|
7370.0000 -135.20199 -131.83060 3.37139 1.85737 -132.76443 463.88007
|
|
7375.0000 -136.00471 -132.30455 3.70015 1.90641 -132.06394 512.22055
|
|
7380.0000 -135.99521 -132.91060 3.08460 1.88240 -132.40687 485.72803
|
|
7385.0000 -136.06044 -132.01452 4.04592 1.90095 -132.14194 499.76436
|
|
7390.0000 -135.48877 -132.02113 3.46764 1.88387 -132.38582 492.73338
|
|
7395.0000 -135.74748 -132.66886 3.07862 1.87436 -132.52179 481.23650
|
|
7400.0000 -135.91467 -132.30192 3.61275 1.89100 -132.28397 494.40998
|
|
7405.0000 -136.13076 -132.64483 3.48593 1.87233 -132.55074 480.05858
|
|
7410.0000 -135.41487 -132.20800 3.20687 1.91761 -131.90388 522.79242
|
|
7415.0000 -136.54706 -133.02770 3.51936 1.84492 -132.94238 453.30896
|
|
7420.0000 -136.22474 -132.17392 4.05082 1.86190 -132.69971 471.12394
|
|
7425.0000 -135.95489 -132.60162 3.35327 1.88719 -132.33849 489.97540
|
|
7430.0000 -136.29324 -133.20206 3.09118 1.85466 -132.80327 459.24551
|
|
7435.0000 -136.55023 -132.55896 3.99127 1.82645 -133.20618 432.50755
|
|
7440.0000 -135.39586 -132.46706 2.92880 1.90621 -132.06670 513.40988
|
|
7445.0000 -134.99450 -132.30348 2.69102 1.87072 -132.57378 480.67471
|
|
7450.0000 -136.09627 -132.66267 3.43359 1.86886 -132.60034 474.86254
|
|
7455.0000 -134.90325 -131.64291 3.26034 1.93326 -131.68029 534.89686
|
|
7460.0000 -135.01700 -131.94629 3.07072 1.92961 -131.73243 531.19332
|
|
7465.0000 -135.83463 -132.46360 3.37103 1.89653 -132.20498 495.55404
|
|
7470.0000 -134.96113 -131.32854 3.63259 1.90643 -132.06364 504.22958
|
|
7475.0000 -135.89805 -132.78333 3.11472 1.87573 -132.50225 475.72737
|
|
7480.0000 -135.90883 -132.41621 3.49262 1.86786 -132.61466 474.41934
|
|
7485.0000 -135.59727 -132.28062 3.31665 1.89889 -132.17123 504.15261
|
|
7490.0000 -135.97880 -132.35820 3.62059 1.87717 -132.48163 486.34211
|
|
7495.0000 -135.48634 -132.26511 3.22123 1.89912 -132.16808 495.94643
|
|
7500.0000 -136.21990 -132.60069 3.61921 1.90039 -132.14994 502.17605
|
|
FREEZING PROCESS: loop number 31 T-loop= 470.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 470.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.08738 -0.88428 -1.76872
|
|
force_rgl> df(natom) 0.10387 -1.09959 -0.35719
|
|
7505.0000 -135.74481 -132.45811 3.28670 1.85898 -132.74143 468.27251
|
|
7510.0000 -135.84635 -132.17936 3.66699 1.87583 -132.50078 471.78848
|
|
7515.0000 -135.68465 -132.29241 3.39224 1.90321 -132.10952 514.88134
|
|
7520.0000 -135.92405 -132.89224 3.03181 1.88602 -132.35520 490.76621
|
|
7525.0000 -136.35300 -132.62468 3.72833 1.84991 -132.87102 460.97446
|
|
7530.0000 -136.34630 -132.75724 3.58906 1.85942 -132.73513 467.79845
|
|
7535.0000 -135.92222 -132.18716 3.73507 1.88305 -132.39766 495.17533
|
|
7540.0000 -135.42203 -132.00017 3.42186 1.89209 -132.26847 495.73525
|
|
7545.0000 -135.77056 -132.29444 3.47611 1.87571 -132.50250 483.71941
|
|
7550.0000 -136.24963 -132.51577 3.73386 1.87596 -132.49894 482.60891
|
|
7555.0000 -136.06921 -133.44552 2.62369 1.85887 -132.74306 471.07028
|
|
7560.0000 -135.35647 -132.42230 2.93417 1.83999 -133.01281 445.05428
|
|
7565.0000 -135.98803 -133.02771 2.96031 1.85749 -132.76277 461.26806
|
|
7570.0000 -135.94456 -132.99589 2.94868 1.82686 -133.20037 438.60776
|
|
7575.0000 -136.43411 -132.94142 3.49269 1.84634 -132.92206 464.43057
|
|
7580.0000 -136.32693 -133.28035 3.04657 1.85484 -132.80059 462.62221
|
|
7585.0000 -135.57140 -132.08790 3.48350 1.84768 -132.90296 459.00212
|
|
7590.0000 -136.33573 -133.05938 3.27635 1.88181 -132.41528 492.88577
|
|
7595.0000 -136.18862 -132.77855 3.41008 1.82444 -133.23488 433.26897
|
|
7600.0000 -136.64995 -133.82729 2.82266 1.81953 -133.30507 430.06013
|
|
7605.0000 -136.51424 -133.49430 3.01994 1.79964 -133.58929 420.06986
|
|
7610.0000 -136.01152 -133.14850 2.86303 1.81591 -133.35677 424.23051
|
|
7615.0000 -136.43816 -133.38340 3.05476 1.80700 -133.48404 419.63751
|
|
7620.0000 -135.56118 -132.12139 3.43980 1.85319 -132.82426 464.67991
|
|
7625.0000 -135.34589 -131.76068 3.58521 1.92291 -131.82812 521.41100
|
|
7630.0000 -135.71722 -132.25425 3.46298 1.89698 -132.19865 512.26739
|
|
7635.0000 -135.94663 -132.47829 3.46834 1.87946 -132.44895 488.21098
|
|
7640.0000 -136.20059 -133.41217 2.78841 1.84519 -132.93850 459.01795
|
|
7645.0000 -135.49067 -132.81106 2.67961 1.81983 -133.30075 429.46289
|
|
7650.0000 -135.85626 -132.89518 2.96108 1.86090 -132.71406 468.14756
|
|
7655.0000 -135.79577 -131.96119 3.83458 1.88364 -132.38918 486.59758
|
|
7660.0000 -136.05142 -133.12558 2.92584 1.86863 -132.60359 478.16863
|
|
7665.0000 -136.72498 -133.23440 3.49058 1.82705 -133.19769 439.06160
|
|
7670.0000 -136.62594 -133.62478 3.00116 1.82479 -133.22997 436.37320
|
|
7675.0000 -135.06092 -132.11721 2.94371 1.84562 -132.93230 449.44935
|
|
7680.0000 -135.52876 -131.98410 3.54465 1.91840 -131.89262 513.22836
|
|
7685.0000 -135.64371 -131.84863 3.79508 1.88789 -132.32850 496.85238
|
|
7690.0000 -135.82116 -131.95727 3.86390 1.90277 -132.11593 509.44006
|
|
7695.0000 -135.82896 -132.16966 3.65930 1.91935 -131.87899 518.39737
|
|
7700.0000 -136.10552 -133.02497 3.08055 1.87233 -132.55072 479.59341
|
|
7705.0000 -136.44378 -132.98879 3.45499 1.81269 -133.40278 427.28342
|
|
7710.0000 -135.50741 -132.22215 3.28526 1.86593 -132.64223 477.19950
|
|
7715.0000 -135.88254 -132.70762 3.17492 1.88383 -132.38650 487.96981
|
|
7720.0000 -136.40538 -133.01744 3.38794 1.85819 -132.75277 464.38586
|
|
7725.0000 -136.47973 -133.23966 3.24007 1.81645 -133.34902 425.70219
|
|
7730.0000 -136.11282 -133.08900 3.02382 1.82557 -133.21882 435.75677
|
|
7735.0000 -135.74260 -132.17423 3.56837 1.86353 -132.67650 468.80318
|
|
7740.0000 -136.23226 -132.80665 3.42560 1.87230 -132.55118 482.72730
|
|
7745.0000 -135.87983 -132.47317 3.40666 1.87296 -132.54171 489.45745
|
|
7750.0000 -136.39091 -133.28349 3.10742 1.84861 -132.88965 459.72485
|
|
FREEZING PROCESS: loop number 32 T-loop= 445.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 445.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.64670 -1.20173 -1.32683
|
|
force_rgl> df(natom) -1.11027 -1.62663 -1.24815
|
|
7755.0000 -135.68724 -133.15965 2.52759 1.81957 -133.30447 426.44176
|
|
7760.0000 -136.14850 -132.83361 3.31489 1.85919 -132.73852 465.24178
|
|
7765.0000 -136.36948 -133.65148 2.71800 1.81674 -133.34490 426.54904
|
|
7770.0000 -136.15188 -132.70043 3.45145 1.85310 -132.82554 462.15603
|
|
7775.0000 -137.02026 -134.05421 2.96605 1.83260 -133.11841 437.09952
|
|
7780.0000 -136.67270 -133.02777 3.64493 1.79743 -133.62083 411.50404
|
|
7785.0000 -135.83559 -132.70939 3.12621 1.86270 -132.68840 463.51590
|
|
7790.0000 -135.63949 -132.54876 3.09073 1.82531 -133.22252 438.35442
|
|
7795.0000 -136.26810 -132.89750 3.37060 1.85204 -132.84064 463.51836
|
|
7800.0000 -135.86925 -133.05724 2.81201 1.83473 -133.08794 447.19573
|
|
7805.0000 -135.37996 -132.18269 3.19726 1.86191 -132.69955 469.58741
|
|
7810.0000 -135.81676 -131.88760 3.92916 1.89183 -132.27214 494.13616
|
|
7815.0000 -136.18809 -133.50100 2.68709 1.86395 -132.67054 472.45834
|
|
7820.0000 -136.14313 -133.43969 2.70344 1.81908 -133.31148 431.65346
|
|
7825.0000 -136.47941 -133.29917 3.18024 1.82585 -133.21486 433.81629
|
|
7830.0000 -135.98011 -132.66656 3.31355 1.84375 -132.95903 452.76751
|
|
7835.0000 -136.03086 -133.13492 2.89594 1.82075 -133.28763 427.66445
|
|
7840.0000 -136.33958 -133.99917 2.34041 1.79834 -133.60786 413.35250
|
|
7845.0000 -136.60717 -133.57223 3.03494 1.79360 -133.67556 409.12349
|
|
7850.0000 -136.06063 -132.34558 3.71505 1.84058 -133.00433 448.29659
|
|
7855.0000 -136.57559 -133.32234 3.25325 1.82297 -133.25594 438.99377
|
|
7860.0000 -136.51703 -133.20755 3.30948 1.82132 -133.27948 441.53330
|
|
7865.0000 -135.44138 -132.47079 2.97059 1.85264 -132.83203 455.29578
|
|
7870.0000 -135.22312 -132.86427 2.35885 1.85774 -132.75914 456.81718
|
|
7875.0000 -136.38948 -133.18010 3.20938 1.81653 -133.34793 428.46412
|
|
7880.0000 -136.52142 -133.11570 3.40572 1.82198 -133.27008 445.41045
|
|
7885.0000 -136.08966 -132.48194 3.60772 1.84367 -132.96014 457.09511
|
|
7890.0000 -136.77350 -133.90564 2.86786 1.80755 -133.47622 423.94587
|
|
7895.0000 -136.40007 -133.51725 2.88282 1.81624 -133.35214 427.98304
|
|
7900.0000 -136.41899 -133.42739 2.99160 1.79945 -133.59196 409.68928
|
|
7905.0000 -136.82720 -133.84748 2.97972 1.76782 -134.04380 384.29946
|
|
7910.0000 -135.51436 -132.19587 3.31849 1.82782 -133.18670 441.12313
|
|
7915.0000 -135.73961 -132.56312 3.17649 1.87091 -132.57105 471.18513
|
|
7920.0000 -136.49934 -132.75995 3.73939 1.85125 -132.85192 458.53664
|
|
7925.0000 -135.45761 -131.46936 3.98826 1.91333 -131.96493 519.52064
|
|
7930.0000 -136.21363 -133.16219 3.05145 1.89944 -132.16344 499.53671
|
|
7935.0000 -136.00148 -132.67713 3.32435 1.86321 -132.68101 474.15249
|
|
7940.0000 -136.24330 -133.43779 2.80552 1.82320 -133.25260 432.01465
|
|
7945.0000 -136.43894 -133.73416 2.70478 1.82156 -133.27604 430.48073
|
|
7950.0000 -135.51693 -132.84564 2.67129 1.80938 -133.45003 426.34652
|
|
7955.0000 -136.18823 -132.87058 3.31765 1.83125 -133.13764 442.87350
|
|
7960.0000 -135.92313 -132.73437 3.18876 1.83458 -133.09007 453.97035
|
|
7965.0000 -135.90798 -132.54706 3.36093 1.84790 -132.89975 453.24254
|
|
7970.0000 -136.24976 -132.76602 3.48374 1.86078 -132.71571 466.58095
|
|
7975.0000 -136.23667 -132.98799 3.24868 1.85854 -132.74783 462.99578
|
|
7980.0000 -136.47703 -133.13829 3.33874 1.85693 -132.77071 460.54655
|
|
7985.0000 -136.13140 -132.61690 3.51450 1.85037 -132.86446 455.59790
|
|
7990.0000 -136.37773 -132.73167 3.64605 1.87200 -132.55545 478.71571
|
|
7995.0000 -136.02543 -132.84893 3.17650 1.88113 -132.42500 491.48127
|
|
8000.0000 -136.59712 -133.61897 2.97816 1.82457 -133.23304 438.03109
|
|
FREEZING PROCESS: loop number 33 T-loop= 420.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 420.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.06786 -2.76784 -1.73782
|
|
force_rgl> df(natom) -0.72852 1.37126 1.28551
|
|
8005.0000 -136.39343 -133.47662 2.91680 1.80252 -133.54812 413.07615
|
|
8010.0000 -136.58576 -133.90969 2.67607 1.79846 -133.60614 407.54737
|
|
8015.0000 -136.62467 -133.61370 3.01097 1.80334 -133.53633 415.08513
|
|
8020.0000 -136.76777 -134.03334 2.73443 1.79564 -133.64642 408.23481
|
|
8025.0000 -136.83065 -134.48817 2.34248 1.76334 -134.10779 379.84469
|
|
8030.0000 -136.75183 -134.49515 2.25668 1.74487 -134.37168 359.39615
|
|
8035.0000 -136.65046 -134.12902 2.52144 1.74546 -134.36332 361.88621
|
|
8040.0000 -136.77897 -134.16362 2.61535 1.76517 -134.08175 380.76521
|
|
8045.0000 -136.11881 -133.21558 2.90323 1.80807 -133.46878 422.92442
|
|
8050.0000 -137.01296 -133.44762 3.56533 1.82030 -133.29410 433.06455
|
|
8055.0000 -136.80607 -133.83827 2.96780 1.81156 -133.41889 424.02265
|
|
8060.0000 -136.35365 -133.91872 2.43494 1.77406 -133.95475 388.90563
|
|
8065.0000 -135.91890 -133.07118 2.84772 1.78866 -133.74618 403.17420
|
|
8070.0000 -136.65168 -133.32323 3.32845 1.81986 -133.30042 429.72681
|
|
8075.0000 -137.01354 -133.63824 3.37530 1.80264 -133.54644 420.06995
|
|
8080.0000 -136.91321 -133.51060 3.40261 1.80227 -133.55171 414.14793
|
|
8085.0000 -135.76703 -132.61122 3.15581 1.81379 -133.38708 426.38475
|
|
8090.0000 -135.99977 -132.62890 3.37087 1.87340 -132.53554 482.39861
|
|
8095.0000 -136.39222 -132.88699 3.50523 1.84488 -132.94299 455.38817
|
|
8100.0000 -136.76811 -133.65504 3.11308 1.79794 -133.61360 414.09105
|
|
8105.0000 -136.84448 -133.28992 3.55456 1.81115 -133.42478 424.00721
|
|
8110.0000 -137.14835 -134.07601 3.07234 1.78336 -133.82185 398.46678
|
|
8115.0000 -136.67055 -133.68751 2.98304 1.77047 -134.00599 386.71490
|
|
8120.0000 -136.30553 -133.27783 3.02769 1.82534 -133.22204 438.14011
|
|
8125.0000 -136.49608 -133.91330 2.58277 1.79276 -133.68761 407.04343
|
|
8130.0000 -136.81614 -133.68246 3.13368 1.80189 -133.55713 412.50575
|
|
8135.0000 -136.33598 -133.25105 3.08494 1.77453 -133.94803 385.34304
|
|
8140.0000 -136.78385 -133.86080 2.92304 1.79155 -133.70486 399.36435
|
|
8145.0000 -136.59160 -133.56837 3.02323 1.77980 -133.87270 392.26875
|
|
8150.0000 -136.83890 -133.96277 2.87614 1.81143 -133.42078 419.38722
|
|
8155.0000 -136.86420 -133.65401 3.21018 1.76144 -134.13498 380.96446
|
|
8160.0000 -136.59944 -134.09469 2.50476 1.77580 -133.92984 390.55961
|
|
8165.0000 -136.16810 -133.27465 2.89345 1.80142 -133.56385 413.89694
|
|
8170.0000 -136.48507 -133.80651 2.67855 1.79144 -133.70633 402.31237
|
|
8175.0000 -136.82023 -134.08396 2.73626 1.78522 -133.79523 405.54556
|
|
8180.0000 -136.69210 -134.02469 2.66741 1.76275 -134.11634 375.37597
|
|
8185.0000 -136.37392 -133.34319 3.03072 1.78979 -133.72991 405.02893
|
|
8190.0000 -136.30043 -133.09995 3.20048 1.81793 -133.32797 432.19207
|
|
8195.0000 -135.73980 -132.94532 2.79448 1.83966 -133.01749 444.97099
|
|
8200.0000 -136.15100 -133.46755 2.68345 1.81269 -133.40284 421.19225
|
|
8205.0000 -136.93464 -133.98930 2.94535 1.77871 -133.88827 394.62416
|
|
8210.0000 -136.74663 -133.57834 3.16829 1.79450 -133.66264 406.22887
|
|
8215.0000 -136.92671 -134.14102 2.78569 1.78321 -133.82393 398.57085
|
|
8220.0000 -136.42390 -133.88246 2.54144 1.76162 -134.13236 377.38106
|
|
8225.0000 -136.70233 -133.80280 2.89952 1.78752 -133.76238 401.57143
|
|
8230.0000 -136.39880 -132.74274 3.65606 1.81139 -133.42142 417.84290
|
|
8235.0000 -136.23192 -133.11949 3.11244 1.83293 -133.11363 444.69718
|
|
8240.0000 -136.11543 -133.08663 3.02880 1.85042 -132.86379 462.34673
|
|
8245.0000 -137.01257 -133.81637 3.19619 1.79090 -133.71406 403.71097
|
|
8250.0000 -135.96900 -133.54776 2.42124 1.78972 -133.73102 403.88753
|
|
FREEZING PROCESS: loop number 34 T-loop= 395.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 395.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.14839 1.15584 -1.60777
|
|
force_rgl> df(natom) -0.63699 -0.67286 1.26249
|
|
8255.0000 -136.62844 -134.09030 2.53814 1.76722 -134.05242 379.48958
|
|
8260.0000 -136.14593 -134.08861 2.05732 1.76768 -134.04590 379.87047
|
|
8265.0000 -135.83013 -133.54350 2.28663 1.78104 -133.85501 391.58830
|
|
8270.0000 -136.34599 -133.52696 2.81903 1.81407 -133.38307 433.39525
|
|
8275.0000 -137.24494 -134.43841 2.80654 1.76731 -134.05110 381.74076
|
|
8280.0000 -136.83720 -133.76855 3.06864 1.73880 -134.45837 353.70637
|
|
8285.0000 -136.62855 -134.29058 2.33797 1.75467 -134.23177 370.64792
|
|
8290.0000 -136.61167 -133.78088 2.83080 1.77986 -133.87179 394.07334
|
|
8295.0000 -136.13400 -133.61549 2.51851 1.77470 -133.94557 386.05198
|
|
8300.0000 -136.12869 -133.75628 2.37241 1.75955 -134.16201 374.51846
|
|
8305.0000 -136.18690 -133.23295 2.95394 1.81924 -133.30929 431.52366
|
|
8310.0000 -137.07790 -134.30568 2.77222 1.79226 -133.69463 406.74435
|
|
8315.0000 -137.07546 -134.23189 2.84357 1.76791 -134.04253 387.76464
|
|
8320.0000 -136.91492 -134.41903 2.49589 1.73892 -134.45669 356.60354
|
|
8325.0000 -136.68650 -134.71594 1.97056 1.74422 -134.38094 358.09889
|
|
8330.0000 -136.87365 -133.11866 3.75499 1.76436 -134.09323 382.15625
|
|
8335.0000 -136.87399 -134.37135 2.50264 1.77340 -133.96410 387.94064
|
|
8340.0000 -136.57271 -133.82127 2.75144 1.76290 -134.11420 379.50380
|
|
8345.0000 -137.09682 -134.33471 2.76211 1.73736 -134.47904 358.80049
|
|
8350.0000 -135.89692 -133.78982 2.10710 1.76312 -134.11100 376.77111
|
|
8355.0000 -137.03474 -134.37140 2.66333 1.75401 -134.24108 367.63891
|
|
8360.0000 -136.63565 -134.01510 2.62055 1.77289 -133.97145 389.27559
|
|
8365.0000 -136.06243 -133.45105 2.61138 1.77981 -133.87257 394.27916
|
|
8370.0000 -137.00566 -134.44535 2.56030 1.74977 -134.30176 363.57143
|
|
8375.0000 -136.67278 -133.80631 2.86648 1.77177 -133.98739 388.44665
|
|
8380.0000 -136.54070 -133.93554 2.60517 1.76275 -134.11625 378.90586
|
|
8385.0000 -136.56424 -133.28530 3.27894 1.80567 -133.50306 416.42947
|
|
8390.0000 -136.65187 -134.07908 2.57280 1.81463 -133.37510 425.45050
|
|
8395.0000 -136.26622 -132.92423 3.34200 1.81101 -133.42676 429.46248
|
|
8400.0000 -136.48361 -133.59382 2.88979 1.80380 -133.52976 417.85717
|
|
8405.0000 -137.33072 -134.40096 2.92976 1.78413 -133.81078 398.78506
|
|
8410.0000 -136.60187 -134.18543 2.41644 1.73398 -134.52730 351.43152
|
|
8415.0000 -136.81107 -134.19076 2.62031 1.74973 -134.30227 361.41208
|
|
8420.0000 -136.47073 -133.57271 2.89803 1.77031 -134.00834 384.29613
|
|
8425.0000 -135.76953 -132.65558 3.11395 1.82374 -133.24491 437.13190
|
|
8430.0000 -136.63870 -133.87820 2.76051 1.82172 -133.27383 433.58625
|
|
8435.0000 -136.95165 -134.50767 2.44398 1.75619 -134.21005 375.11789
|
|
8440.0000 -136.74595 -134.12802 2.61792 1.74420 -134.38128 356.73464
|
|
8445.0000 -136.45280 -133.93365 2.51915 1.76632 -134.06531 381.24087
|
|
8450.0000 -136.14705 -133.44732 2.69973 1.78128 -133.85160 394.30121
|
|
8455.0000 -137.44912 -134.52571 2.92340 1.74543 -134.36367 358.64123
|
|
8460.0000 -137.00038 -134.27213 2.72824 1.73721 -134.48121 352.73311
|
|
8465.0000 -136.80441 -133.71033 3.09408 1.78481 -133.80115 398.33297
|
|
8470.0000 -137.06436 -133.56154 3.50282 1.79530 -133.65125 410.27991
|
|
8475.0000 -136.32512 -133.52974 2.79538 1.77043 -134.00656 380.81841
|
|
8480.0000 -136.85563 -133.59388 3.26175 1.78915 -133.73911 401.34548
|
|
8485.0000 -136.90731 -134.29160 2.61570 1.76572 -134.07380 379.18127
|
|
8490.0000 -136.56730 -133.72936 2.83795 1.76331 -134.10822 378.24370
|
|
8495.0000 -136.28625 -133.15265 3.13361 1.82552 -133.21948 431.04495
|
|
8500.0000 -136.61369 -133.89566 2.71803 1.78482 -133.80099 401.39592
|
|
FREEZING PROCESS: loop number 35 T-loop= 370.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 370.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.73212 -1.20180 3.67935
|
|
force_rgl> df(natom) 0.41337 -2.62526 0.50602
|
|
8505.0000 -136.78256 -133.61270 3.16986 1.77623 -133.92374 387.50023
|
|
8510.0000 -136.86341 -134.00855 2.85487 1.77276 -133.97323 392.89100
|
|
8515.0000 -136.99711 -134.07731 2.91979 1.75209 -134.26859 366.80093
|
|
8520.0000 -136.76151 -133.65344 3.10806 1.76936 -134.02183 381.48910
|
|
8525.0000 -136.55928 -133.65606 2.90322 1.78710 -133.76837 400.83085
|
|
8530.0000 -137.00631 -134.37259 2.63372 1.77178 -133.98734 387.00050
|
|
8535.0000 -137.00668 -134.71764 2.28904 1.72925 -134.59493 346.46603
|
|
8540.0000 -136.82322 -134.54239 2.28083 1.73345 -134.53491 348.93842
|
|
8545.0000 -135.96953 -133.51654 2.45299 1.76651 -134.06258 380.36138
|
|
8550.0000 -136.87010 -134.13045 2.73965 1.79396 -133.67042 404.75671
|
|
8555.0000 -136.79541 -133.98413 2.81127 1.75639 -134.20710 370.64903
|
|
8560.0000 -137.06240 -134.88011 2.18228 1.73326 -134.53756 351.63376
|
|
8565.0000 -136.86994 -134.40239 2.46755 1.74429 -134.37994 360.90160
|
|
8570.0000 -136.45576 -133.97360 2.48216 1.75257 -134.26169 368.22404
|
|
8575.0000 -136.56898 -134.00108 2.56790 1.79237 -133.69315 404.28883
|
|
8580.0000 -136.34499 -133.42490 2.92009 1.80202 -133.55520 413.37999
|
|
8585.0000 -136.92433 -134.39102 2.53331 1.78871 -133.74542 406.18535
|
|
8590.0000 -137.01306 -134.38460 2.62846 1.73803 -134.46938 358.13506
|
|
8595.0000 -137.33538 -134.54756 2.78782 1.73499 -134.51285 350.65390
|
|
8600.0000 -136.92463 -134.39630 2.52833 1.75307 -134.25460 366.79259
|
|
8605.0000 -136.89063 -134.91383 1.97680 1.73162 -134.56105 345.44912
|
|
8610.0000 -136.92104 -134.41798 2.50306 1.70413 -134.95377 322.60970
|
|
8615.0000 -136.96477 -133.92261 3.04216 1.75278 -134.25872 371.24341
|
|
8620.0000 -136.76966 -134.12522 2.64445 1.78913 -133.73940 402.51639
|
|
8625.0000 -136.76047 -133.90115 2.85932 1.77752 -133.90523 389.60504
|
|
8630.0000 -136.93714 -134.48727 2.44986 1.74336 -134.39328 359.67551
|
|
8635.0000 -136.99543 -135.03384 1.96159 1.70570 -134.93134 325.05126
|
|
8640.0000 -136.71226 -134.53222 2.18004 1.69505 -135.08351 310.89792
|
|
8645.0000 -136.75565 -134.18649 2.56916 1.73223 -134.55233 352.30661
|
|
8650.0000 -136.43255 -134.01857 2.41398 1.76845 -134.03487 379.23578
|
|
8655.0000 -136.32454 -133.78522 2.53932 1.76542 -134.07817 379.15189
|
|
8660.0000 -136.23721 -133.58292 2.65429 1.80128 -133.56585 410.36991
|
|
8665.0000 -136.61436 -134.09817 2.51618 1.80271 -133.54544 416.55505
|
|
8670.0000 -136.87831 -134.09569 2.78262 1.73563 -134.50374 351.27358
|
|
8675.0000 -137.15351 -134.21321 2.94030 1.76190 -134.12840 376.01554
|
|
8680.0000 -136.59354 -133.78108 2.81246 1.76369 -134.10278 378.79990
|
|
8685.0000 -136.70368 -133.80276 2.90092 1.78435 -133.80767 398.63335
|
|
8690.0000 -136.88361 -134.11609 2.76752 1.77611 -133.92542 384.88544
|
|
8695.0000 -136.95247 -134.33278 2.61969 1.73197 -134.55606 353.23754
|
|
8700.0000 -137.07803 -134.18839 2.88964 1.75022 -134.29533 364.54754
|
|
8705.0000 -137.29267 -134.43981 2.85286 1.74440 -134.37850 364.42655
|
|
8710.0000 -136.53670 -133.49719 3.03950 1.78105 -133.85485 392.45115
|
|
8715.0000 -136.29376 -133.68024 2.61352 1.77680 -133.91554 393.26199
|
|
8720.0000 -136.37644 -133.43359 2.94285 1.79324 -133.68062 401.71276
|
|
8725.0000 -137.22720 -134.19114 3.03606 1.77758 -133.90441 388.33744
|
|
8730.0000 -137.08357 -134.24414 2.83943 1.73934 -134.45076 359.65908
|
|
8735.0000 -137.23658 -134.74742 2.48916 1.74014 -134.43933 355.50407
|
|
8740.0000 -136.28044 -133.43191 2.84852 1.78659 -133.77572 397.86793
|
|
8745.0000 -137.37953 -135.00442 2.37511 1.74947 -134.30596 366.43722
|
|
8750.0000 -136.98027 -134.57303 2.40723 1.73122 -134.56672 348.96866
|
|
FREEZING PROCESS: loop number 36 T-loop= 345.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 345.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.45736 1.18002 -0.37943
|
|
force_rgl> df(natom) 1.47169 2.68765 -2.12836
|
|
8755.0000 -136.17814 -133.86834 2.30980 1.74225 -134.40909 356.52226
|
|
8760.0000 -136.86763 -134.58450 2.28313 1.75884 -134.17207 374.49448
|
|
8765.0000 -136.87043 -134.54490 2.32553 1.73029 -134.58009 345.40179
|
|
8770.0000 -136.74328 -134.25866 2.48462 1.74644 -134.34935 360.39287
|
|
8775.0000 -137.12616 -134.68683 2.43933 1.73936 -134.45041 359.41592
|
|
8780.0000 -136.81817 -134.37150 2.44667 1.73127 -134.56595 345.50952
|
|
8785.0000 -137.32377 -135.26365 2.06013 1.70176 -134.98764 316.99126
|
|
8790.0000 -136.38205 -133.85350 2.52856 1.74091 -134.42836 357.11384
|
|
8795.0000 -136.81840 -134.06818 2.75023 1.77374 -133.95930 387.47325
|
|
8800.0000 -136.75993 -134.44046 2.31947 1.74413 -134.38230 363.63474
|
|
8805.0000 -137.29495 -134.81540 2.47955 1.72896 -134.59900 347.64494
|
|
8810.0000 -136.95809 -134.20416 2.75393 1.72084 -134.71505 338.13949
|
|
8815.0000 -136.83183 -134.74953 2.08230 1.71441 -134.80683 330.41200
|
|
8820.0000 -137.12030 -134.73165 2.38866 1.71670 -134.77412 335.19252
|
|
8825.0000 -136.98928 -134.11720 2.87208 1.76020 -134.15278 377.16212
|
|
8830.0000 -136.26619 -134.24125 2.02494 1.76579 -134.07288 379.02921
|
|
8835.0000 -136.98288 -134.11604 2.86684 1.75710 -134.19697 376.79658
|
|
8840.0000 -137.08291 -134.64948 2.43343 1.73986 -134.44330 358.43248
|
|
8845.0000 -137.00125 -134.71463 2.28662 1.72682 -134.62965 343.52713
|
|
8850.0000 -137.06959 -134.98654 2.08306 1.72481 -134.65826 340.39752
|
|
8855.0000 -137.01301 -134.26494 2.74807 1.71003 -134.86946 330.91314
|
|
8860.0000 -136.99814 -134.71331 2.28483 1.73060 -134.57565 345.16144
|
|
8865.0000 -137.36857 -134.74859 2.61998 1.74394 -134.38503 358.79831
|
|
8870.0000 -137.08151 -134.79724 2.28427 1.71298 -134.82734 331.46400
|
|
8875.0000 -137.01390 -134.79728 2.21662 1.72135 -134.70769 337.72300
|
|
8880.0000 -137.15155 -134.80301 2.34854 1.69975 -135.01627 316.86881
|
|
8885.0000 -137.33720 -135.12249 2.21471 1.69611 -135.06830 317.30852
|
|
8890.0000 -136.52663 -134.21903 2.30761 1.73236 -134.55049 343.96846
|
|
8895.0000 -137.06058 -135.15523 1.90535 1.71001 -134.86972 325.22053
|
|
8900.0000 -136.94660 -134.73305 2.21355 1.70332 -134.96538 319.96135
|
|
8905.0000 -137.32562 -135.27484 2.05078 1.69003 -135.15527 307.38415
|
|
8910.0000 -137.29638 -135.25349 2.04289 1.68607 -135.21182 304.47965
|
|
8915.0000 -136.80345 -134.66691 2.13654 1.71683 -134.77234 332.78197
|
|
8920.0000 -136.40399 -133.96687 2.43712 1.74810 -134.32563 362.59012
|
|
8925.0000 -137.07189 -134.33537 2.73651 1.76660 -134.06127 380.71708
|
|
8930.0000 -137.18246 -134.01027 3.17220 1.75227 -134.26601 366.09152
|
|
8935.0000 -136.99264 -134.31137 2.68127 1.75843 -134.17801 373.31815
|
|
8940.0000 -136.43394 -134.03795 2.39598 1.74111 -134.42540 358.61519
|
|
8945.0000 -136.80902 -134.19622 2.61280 1.75804 -134.18354 375.10985
|
|
8950.0000 -136.35856 -133.85889 2.49967 1.77058 -134.00438 387.46415
|
|
8955.0000 -136.96452 -134.90311 2.06142 1.73104 -134.56929 348.13477
|
|
8960.0000 -136.93189 -134.32092 2.61098 1.71937 -134.73597 335.59172
|
|
8965.0000 -137.11534 -134.66059 2.45475 1.73374 -134.53072 349.19058
|
|
8970.0000 -137.20905 -134.72728 2.48177 1.71045 -134.86352 327.15702
|
|
8975.0000 -137.20393 -134.50904 2.69489 1.72418 -134.66726 341.50811
|
|
8980.0000 -136.97205 -134.37755 2.59450 1.73133 -134.56515 352.21567
|
|
8985.0000 -137.21926 -133.89328 3.32599 1.76659 -134.06135 381.15572
|
|
8990.0000 -136.91086 -134.75333 2.15753 1.74818 -134.32439 363.30183
|
|
8995.0000 -137.35363 -134.63793 2.71570 1.71218 -134.83874 329.40517
|
|
9000.0000 -137.21706 -134.71720 2.49986 1.71821 -134.75264 336.94545
|
|
FREEZING PROCESS: loop number 37 T-loop= 320.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 320.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.56940 -0.99195 -1.36793
|
|
force_rgl> df(natom) 2.12675 -2.35187 0.36878
|
|
9005.0000 -137.09625 -134.89746 2.19879 1.70320 -134.96711 321.95889
|
|
9010.0000 -136.90233 -134.59855 2.30378 1.71242 -134.83536 328.53232
|
|
9015.0000 -137.03293 -134.94327 2.08966 1.71222 -134.83813 328.92434
|
|
9020.0000 -137.19887 -134.87634 2.32252 1.71202 -134.84106 331.76260
|
|
9025.0000 -137.09128 -134.98726 2.10402 1.70746 -134.90612 327.61897
|
|
9030.0000 -137.65635 -135.45773 2.19863 1.66901 -135.45545 287.77152
|
|
9035.0000 -137.83469 -135.60234 2.23236 1.66853 -135.46234 288.25688
|
|
9040.0000 -137.22367 -135.02415 2.19952 1.68872 -135.17396 304.29713
|
|
9045.0000 -137.43457 -135.60213 1.83244 1.67777 -135.33036 295.66810
|
|
9050.0000 -137.19576 -134.91156 2.28421 1.68314 -135.25357 300.17685
|
|
9055.0000 -137.28719 -135.06991 2.21728 1.68558 -135.21874 302.96394
|
|
9060.0000 -137.16137 -134.90082 2.26055 1.71452 -134.80530 330.34628
|
|
9065.0000 -136.80232 -134.68441 2.11792 1.72031 -134.72264 337.15244
|
|
9070.0000 -137.24418 -135.18932 2.05486 1.70779 -134.90151 323.91156
|
|
9075.0000 -137.58948 -135.22238 2.36710 1.69003 -135.15526 306.35817
|
|
9080.0000 -137.48517 -135.14714 2.33803 1.67568 -135.36023 291.34538
|
|
9085.0000 -137.30831 -135.19783 2.11048 1.69844 -135.03508 315.33416
|
|
9090.0000 -137.39303 -135.21557 2.17746 1.68048 -135.29170 297.88820
|
|
9095.0000 -137.02055 -135.28298 1.73757 1.67512 -135.36821 293.47988
|
|
9100.0000 -136.99691 -134.68980 2.30711 1.70810 -134.89698 325.51184
|
|
9105.0000 -137.47080 -135.64223 1.82857 1.67370 -135.38847 294.77167
|
|
9110.0000 -136.78719 -134.52589 2.26130 1.68337 -135.25029 301.37851
|
|
9115.0000 -137.48417 -134.90053 2.58364 1.71991 -134.72826 336.22121
|
|
9120.0000 -137.15744 -135.03548 2.12196 1.70658 -134.91878 322.72809
|
|
9125.0000 -137.19116 -135.18897 2.00219 1.68460 -135.23280 298.76301
|
|
9130.0000 -137.06415 -135.04574 2.01841 1.69554 -135.07644 313.43997
|
|
9135.0000 -137.24474 -134.85057 2.39417 1.73096 -134.57048 345.37166
|
|
9140.0000 -137.57414 -135.42929 2.14485 1.70189 -134.98572 319.11232
|
|
9145.0000 -137.37001 -135.00307 2.36694 1.69771 -135.04545 314.58009
|
|
9150.0000 -136.88806 -134.46496 2.42310 1.72487 -134.65748 339.90335
|
|
9155.0000 -137.39769 -135.08208 2.31561 1.71520 -134.79557 331.28107
|
|
9160.0000 -136.95105 -134.80040 2.15065 1.71862 -134.74680 332.29416
|
|
9165.0000 -137.01373 -135.18768 1.82605 1.69536 -135.07903 312.41423
|
|
9170.0000 -137.29215 -134.78993 2.50222 1.70283 -134.97237 320.81208
|
|
9175.0000 -137.34778 -135.22795 2.11983 1.71204 -134.84073 330.81768
|
|
9180.0000 -137.31851 -134.96924 2.34926 1.68681 -135.20119 302.29917
|
|
9185.0000 -136.53278 -134.71266 1.82012 1.71794 -134.75649 331.38512
|
|
9190.0000 -137.70645 -135.43226 2.27419 1.68862 -135.17535 308.04553
|
|
9195.0000 -137.44241 -135.35327 2.08914 1.67568 -135.36019 290.89826
|
|
9200.0000 -136.96248 -134.75413 2.20836 1.69171 -135.13120 309.40410
|
|
9205.0000 -136.90877 -134.63183 2.27694 1.73218 -134.55305 351.22720
|
|
9210.0000 -137.25340 -134.77090 2.48250 1.72901 -134.59825 341.69114
|
|
9215.0000 -137.48390 -134.63896 2.84494 1.72198 -134.69872 337.81902
|
|
9220.0000 -137.15661 -135.11327 2.04334 1.71215 -134.83923 328.49190
|
|
9225.0000 -137.53342 -135.05710 2.47632 1.71004 -134.86928 324.16985
|
|
9230.0000 -137.60467 -135.17304 2.43163 1.69423 -135.09515 312.29925
|
|
9235.0000 -136.83298 -134.59181 2.24117 1.70690 -134.91414 323.63958
|
|
9240.0000 -137.01071 -134.65040 2.36031 1.75366 -134.24612 365.87546
|
|
9245.0000 -137.08187 -135.13206 1.94981 1.69553 -135.07667 313.80197
|
|
9250.0000 -136.99718 -135.02462 1.97256 1.69249 -135.12006 309.43205
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 0.4132554 [s].
|
|
main_MD> Deallocating global variables
|