2419 lines
239 KiB
Plaintext
2419 lines
239 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_36.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 = 36 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 2150
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main_MD> Size of nv and nvoiz: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> -2.5147087376065573E-002 -0.15209500659434699 -0.14903816716893045 initial drift of cluster / NP1 for coalescence
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init> 0.38341345470914651 0.35067149340050396 0.31038687218123828 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.9898764959384672E-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) 0.42003 -2.83422 4.50982
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force_rgl> df(natom) 0.63785 -2.52033 1.28438
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preparo> THERMALIZATION PROCESS AT 1380.5403771205547
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -71.864157232380450 7.4101592254967512 -79.274316457877205 6.9712215792426221E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 43
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FREEZING PROCESS: loop number 1 T-loop= 1356.0000000000000
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main_MD> interactions number 1 at Temperature= 1356.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.67562 -0.47452 -0.98967
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force_rgl> df(natom) -0.26977 1.06608 -1.73326
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5.0000 -81.95418 -75.83868 6.11550 2.97204 -73.79665 1441.87823
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10.0000 -81.31806 -75.06032 6.25774 2.84680 -75.16216 1299.29379
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15.0000 -79.50409 -73.90694 5.59715 2.94837 -74.05478 1402.74748
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20.0000 -80.97161 -74.87814 6.09348 3.03392 -73.12198 1444.71709
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25.0000 -80.46382 -74.50185 5.96196 2.89344 -74.65361 1324.12902
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30.0000 -81.96995 -76.71531 5.25464 2.88899 -74.70216 1311.58315
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35.0000 -82.22853 -74.65725 7.57128 2.77811 -75.91104 1216.81077
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40.0000 -81.44188 -74.66949 6.77239 2.82387 -75.41218 1251.07103
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45.0000 -80.14581 -74.15802 5.98779 2.97643 -73.74879 1455.38297
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50.0000 -79.23162 -74.04167 5.18994 2.98408 -73.66537 1331.32605
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55.0000 -81.00949 -74.39967 6.60983 2.88907 -74.70130 1299.07666
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60.0000 -81.10105 -76.38900 4.71205 2.94367 -74.10594 1280.15054
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65.0000 -82.59477 -76.41675 6.17802 2.72746 -76.46321 1203.40325
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70.0000 -82.58405 -76.89656 5.68748 2.81035 -75.55951 1318.69619
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75.0000 -79.96944 -73.69766 6.27178 2.82369 -75.41407 1360.34503
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80.0000 -79.25839 -71.77766 7.48073 2.99053 -73.59512 1459.28347
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85.0000 -80.52892 -74.91569 5.61323 2.98272 -73.68019 1395.89742
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90.0000 -80.53197 -75.79538 4.73659 2.81235 -75.53772 1271.13679
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95.0000 -82.26634 -76.15782 6.10852 2.75185 -76.19730 1153.32207
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100.0000 -83.13155 -78.53612 4.59543 2.69155 -76.85477 1171.83715
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105.0000 -83.50929 -76.12176 7.38753 2.65007 -77.30703 1083.65607
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110.0000 -80.35898 -74.10262 6.25636 2.86431 -74.97120 1241.90721
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115.0000 -80.96705 -74.77467 6.19238 2.93832 -74.16434 1390.86191
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120.0000 -81.29326 -75.55477 5.73849 2.85050 -75.12180 1282.55413
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125.0000 -80.10136 -74.64447 5.45688 2.84597 -75.17123 1273.97428
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130.0000 -79.63006 -73.76698 5.86308 2.88676 -74.72648 1311.32144
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135.0000 -81.99701 -77.91681 4.08020 2.78382 -75.84876 1195.87018
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140.0000 -82.99835 -77.65731 5.34104 2.65029 -77.30459 1133.02742
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145.0000 -81.37361 -74.13432 7.23930 2.81370 -75.52306 1313.83407
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150.0000 -80.01857 -73.36179 6.65677 3.01485 -73.32991 1473.44914
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155.0000 -80.07879 -73.82003 6.25876 2.93263 -74.22633 1363.29436
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160.0000 -81.09443 -73.81389 7.28054 2.98873 -73.61465 1410.49836
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165.0000 -80.71052 -74.45973 6.25079 2.93887 -74.15832 1354.19687
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170.0000 -80.21431 -74.06663 6.14768 2.81495 -75.50937 1239.76664
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175.0000 -80.58381 -75.78544 4.79837 2.84012 -75.23496 1307.54134
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180.0000 -80.93197 -76.45197 4.48000 2.73782 -76.35036 1133.94973
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185.0000 -80.38131 -74.62262 5.75869 2.83795 -75.25857 1278.85710
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190.0000 -78.91006 -73.47721 5.43285 2.96913 -73.82839 1410.51614
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195.0000 -81.23590 -76.34953 4.88637 2.89433 -74.64387 1318.67202
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200.0000 -81.80294 -75.53453 6.26841 2.74394 -76.28362 1217.72937
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205.0000 -80.42484 -75.17463 5.25021 2.80066 -75.66518 1263.48064
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210.0000 -79.00535 -73.46614 5.53921 2.83266 -75.31627 1229.15330
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215.0000 -80.06397 -74.78646 5.27751 2.92167 -74.34582 1396.47499
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220.0000 -81.18493 -73.92344 7.26149 2.90496 -74.52803 1345.53342
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225.0000 -79.81818 -74.47471 5.34347 2.94754 -74.06384 1374.47393
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230.0000 -79.35614 -73.04157 6.31458 2.96381 -73.88639 1380.83594
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235.0000 -81.17080 -72.72433 8.44646 3.18089 -71.51958 1550.60363
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240.0000 -81.47561 -74.34708 7.12853 3.02598 -73.20860 1440.81889
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245.0000 -79.98935 -72.27655 7.71280 3.01508 -73.32746 1402.53786
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250.0000 -76.99856 -72.04710 4.95146 3.07296 -72.69636 1438.41315
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FREEZING PROCESS: loop number 2 T-loop= 1331.0000000000000
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main_MD> interactions number 2 at Temperature= 1331.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.45340 3.04341 6.54626
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force_rgl> df(natom) 1.97149 -4.68096 -2.06529
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255.0000 -79.68355 -72.12926 7.55430 3.13483 -72.02186 1511.25399
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260.0000 -79.72549 -73.39554 6.32994 3.00193 -73.47082 1429.15295
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265.0000 -81.54564 -74.90135 6.64429 3.00356 -73.45302 1419.51515
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270.0000 -81.26767 -75.89856 5.36911 2.92771 -74.27998 1397.53777
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275.0000 -80.91072 -74.30965 6.60108 2.91460 -74.42294 1358.13640
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280.0000 -78.62804 -73.45525 5.17280 2.90711 -74.50457 1334.10529
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285.0000 -80.48064 -74.09335 6.38728 3.05029 -72.94351 1434.48187
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290.0000 -79.78975 -74.02107 5.76868 2.97642 -73.74894 1382.08200
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295.0000 -79.86573 -73.33451 6.53122 2.99108 -73.58913 1387.83158
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300.0000 -80.00807 -74.80587 5.20220 2.95995 -73.92850 1336.81348
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305.0000 -81.48632 -75.31180 6.17452 2.85294 -75.09517 1318.31926
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310.0000 -80.19377 -74.33038 5.86339 2.87947 -74.80599 1324.55806
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315.0000 -81.28336 -75.81920 5.46416 2.84656 -75.16472 1303.80426
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320.0000 -82.11540 -75.73853 6.37687 2.81012 -75.56205 1266.45026
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325.0000 -83.20663 -76.90870 6.29793 2.76332 -76.07230 1217.39814
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330.0000 -80.53478 -75.16052 5.37426 2.75530 -76.15969 1195.85930
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335.0000 -81.18330 -75.18913 5.99417 2.82315 -75.41996 1240.90709
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340.0000 -81.60952 -75.34200 6.26752 2.94556 -74.08541 1378.36023
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345.0000 -82.19069 -75.67580 6.51488 2.88052 -74.79443 1331.11638
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350.0000 -81.49719 -76.38409 5.11310 2.84381 -75.19471 1303.15375
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355.0000 -80.26542 -75.53283 4.73260 2.83862 -75.25127 1281.56120
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360.0000 -81.52054 -73.92290 7.59764 2.82906 -75.35558 1277.72510
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365.0000 -78.78127 -70.60748 8.17379 3.11300 -72.25987 1557.93309
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370.0000 -79.61451 -72.95608 6.65842 3.19625 -71.35221 1579.49614
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375.0000 -82.62722 -75.00110 7.62612 2.93383 -74.21331 1391.65596
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380.0000 -79.03106 -73.29605 5.73501 2.94312 -74.11198 1404.39832
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385.0000 -79.30856 -72.62789 6.68067 3.18261 -71.50090 1478.68773
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390.0000 -80.57913 -75.82698 4.75214 2.88630 -74.73148 1289.55795
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395.0000 -80.90610 -74.69424 6.21186 2.82869 -75.35961 1216.59306
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400.0000 -80.26726 -74.50364 5.76361 2.81993 -75.45504 1276.54477
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405.0000 -80.05743 -74.53445 5.52298 2.79666 -75.70878 1225.68745
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410.0000 -80.57399 -74.80589 5.76811 2.93882 -74.15890 1326.52174
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415.0000 -80.85984 -75.36503 5.49481 2.78557 -75.82966 1226.27590
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420.0000 -81.49683 -75.11817 6.37865 2.82080 -75.44554 1248.06758
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425.0000 -80.24602 -75.25485 4.99117 2.88925 -74.69932 1295.19572
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430.0000 -79.65155 -73.60336 6.04819 3.02143 -73.25813 1446.14372
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435.0000 -80.97960 -73.96013 7.01947 2.95997 -73.92821 1364.66586
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440.0000 -81.07759 -73.81580 7.26179 2.85036 -75.12334 1287.29796
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445.0000 -81.20211 -74.93606 6.26605 2.81788 -75.47742 1267.98175
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450.0000 -80.37374 -74.13499 6.23875 2.93661 -74.18293 1396.79153
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455.0000 -80.53940 -73.23695 7.30245 3.02860 -73.17999 1468.26849
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460.0000 -82.33239 -76.09773 6.23465 2.82422 -75.40834 1331.89403
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465.0000 -81.57252 -75.46805 6.10446 2.85321 -75.09220 1273.65704
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470.0000 -79.77998 -74.39230 5.38768 2.97262 -73.79038 1405.97814
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475.0000 -81.82290 -76.85378 4.96912 2.81777 -75.47862 1240.36699
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480.0000 -81.11216 -75.26582 5.84635 2.86163 -75.00049 1257.97656
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485.0000 -79.38599 -74.01580 5.37019 2.96097 -73.91735 1423.67320
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490.0000 -82.55950 -77.30023 5.25926 2.82001 -75.45419 1280.61509
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495.0000 -80.93009 -74.69615 6.23394 2.78306 -75.85707 1176.82338
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500.0000 -80.81679 -74.68135 6.13544 2.92090 -74.35421 1350.75252
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FREEZING PROCESS: loop number 3 T-loop= 1306.0000000000000
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main_MD> interactions number 3 at Temperature= 1306.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.50743 1.32059 -1.74409
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force_rgl> df(natom) 2.39708 1.11318 1.28151
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505.0000 -81.71526 -75.93733 5.77793 2.89898 -74.59328 1267.37680
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510.0000 -82.12402 -75.81261 6.31141 2.68001 -76.98059 1156.60262
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515.0000 -79.83131 -72.87659 6.95472 3.00362 -73.45233 1431.68331
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520.0000 -81.49967 -75.51512 5.98455 2.98217 -73.68618 1457.26386
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525.0000 -80.58647 -75.19715 5.38932 2.76920 -76.00815 1235.50423
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530.0000 -82.38238 -76.59282 5.78955 2.83369 -75.30504 1241.48561
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535.0000 -80.32379 -75.37731 4.94648 2.81110 -75.55131 1218.54155
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540.0000 -79.70704 -73.64667 6.06037 2.88061 -74.79354 1302.10817
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545.0000 -80.65542 -72.74348 7.91194 3.02684 -73.19924 1455.91938
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550.0000 -79.96465 -73.63215 6.33250 3.11154 -72.27571 1529.19115
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555.0000 -81.25553 -74.23586 7.01967 2.96105 -73.91651 1415.70360
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560.0000 -80.36188 -73.67425 6.68763 2.99786 -73.51519 1457.43231
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|
565.0000 -81.48586 -74.48314 7.00272 2.94641 -74.07613 1398.12098
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|
570.0000 -79.52998 -73.60940 5.92058 2.84169 -75.21783 1251.90318
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|
575.0000 -80.25028 -73.38535 6.86493 3.02351 -73.23552 1415.65096
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580.0000 -79.34657 -73.22986 6.11671 2.92945 -74.26101 1359.14323
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|
585.0000 -81.06114 -76.35418 4.70696 2.82552 -75.39417 1272.49118
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|
590.0000 -80.34923 -74.50832 5.84090 2.86023 -75.01569 1291.42319
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|
595.0000 -82.19983 -75.20741 6.99242 2.83346 -75.30754 1261.06473
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|
600.0000 -81.54854 -75.90466 5.64387 2.86804 -74.93060 1335.37911
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|
605.0000 -80.91299 -76.26313 4.64986 2.82415 -75.40910 1260.39865
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|
610.0000 -81.01157 -75.10297 5.90861 2.74165 -76.30855 1111.64419
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|
615.0000 -80.44194 -74.62314 5.81880 2.91181 -74.45335 1316.28844
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|
620.0000 -80.22568 -73.79264 6.43304 3.00974 -73.38569 1418.56780
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|
625.0000 -81.80479 -75.29928 6.50551 2.87016 -74.90744 1288.03156
|
|
630.0000 -80.82772 -74.34390 6.48382 2.74591 -76.26205 1281.98772
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|
635.0000 -80.63024 -74.22928 6.40096 2.97963 -73.71397 1402.91884
|
|
640.0000 -81.07337 -75.35280 5.72056 2.84828 -75.14601 1300.41913
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|
645.0000 -81.15902 -74.51392 6.64510 2.98153 -73.69323 1401.87645
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|
650.0000 -82.04262 -75.53712 6.50550 2.83503 -75.29040 1275.49747
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|
655.0000 -80.36275 -74.45604 5.90671 2.81972 -75.45734 1252.07580
|
|
660.0000 -81.09552 -75.02915 6.06637 2.90271 -74.55260 1344.75222
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|
665.0000 -81.51886 -75.44829 6.07057 2.88009 -74.79917 1362.89456
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|
670.0000 -80.97482 -76.42555 4.54927 2.79982 -75.67438 1238.39456
|
|
675.0000 -81.75926 -76.08634 5.67291 2.72108 -76.53282 1158.69294
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|
680.0000 -81.03461 -75.00155 6.03306 2.80204 -75.65011 1265.49559
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|
685.0000 -78.93091 -71.25676 7.67415 3.03080 -73.15598 1434.60914
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|
690.0000 -79.56829 -72.09872 7.46957 3.23455 -70.93461 1719.02798
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|
695.0000 -80.92900 -74.11414 6.81485 3.09880 -72.41468 1554.11704
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|
700.0000 -80.48845 -75.69494 4.79351 2.85535 -75.06895 1306.24251
|
|
705.0000 -80.45103 -74.77058 5.68045 2.88133 -74.78568 1290.24270
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|
710.0000 -81.16234 -75.82925 5.33309 2.82818 -75.36513 1263.85077
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|
715.0000 -80.10715 -74.42012 5.68703 2.90232 -74.55678 1368.14867
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|
720.0000 -81.41572 -72.92704 8.48868 3.02003 -73.27344 1478.75937
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|
725.0000 -81.68968 -74.41012 7.27956 2.96606 -73.86185 1386.36753
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|
730.0000 -81.20058 -75.75730 5.44328 2.88433 -74.75299 1367.59143
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|
735.0000 -81.24294 -73.75914 7.48380 2.85077 -75.11884 1340.34958
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|
740.0000 -79.67476 -74.80731 4.86745 2.95605 -73.97101 1362.53430
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|
745.0000 -78.88907 -73.52642 5.36265 2.93528 -74.19744 1302.56265
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|
750.0000 -79.37121 -73.51775 5.85346 3.02762 -73.19073 1409.22086
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FREEZING PROCESS: loop number 4 T-loop= 1281.0000000000000
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main_MD> interactions number 4 at Temperature= 1281.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.80786 -0.82401 -2.71260
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|
force_rgl> df(natom) 0.71378 -0.30058 0.85574
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|
755.0000 -81.91531 -75.41977 6.49555 2.98490 -73.65649 1407.87092
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|
760.0000 -80.50654 -74.17569 6.33085 2.92778 -74.27925 1331.79436
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|
765.0000 -81.17690 -74.33436 6.84255 2.94054 -74.14015 1414.32876
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|
770.0000 -81.22300 -75.90314 5.31986 2.93732 -74.17516 1436.80386
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|
775.0000 -80.92365 -73.71007 7.21358 2.91450 -74.42404 1371.49322
|
|
780.0000 -81.88891 -75.71783 6.17107 2.89794 -74.60461 1310.98409
|
|
785.0000 -80.50885 -73.17717 7.33168 2.94789 -74.05999 1356.76372
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|
790.0000 -81.27937 -75.41924 5.86012 2.95009 -74.03602 1418.31329
|
|
795.0000 -80.33044 -74.03122 6.29922 2.95597 -73.97189 1373.49988
|
|
800.0000 -80.65326 -75.09726 5.55600 2.89059 -74.68469 1235.34072
|
|
805.0000 -80.85407 -75.33823 5.51584 2.87465 -74.85848 1356.89826
|
|
810.0000 -80.91782 -74.67249 6.24532 2.76369 -76.06830 1248.15825
|
|
815.0000 -83.48375 -76.74114 6.74261 2.79649 -75.71062 1244.53821
|
|
820.0000 -81.52383 -75.67725 5.84658 2.71242 -76.62725 1189.60680
|
|
825.0000 -81.59819 -75.95434 5.64385 2.76711 -76.03101 1258.56838
|
|
830.0000 -81.57646 -76.15959 5.41687 2.68168 -76.96242 1174.65614
|
|
835.0000 -80.69471 -72.68886 8.00585 2.88168 -74.78181 1335.81468
|
|
840.0000 -81.34704 -75.85720 5.48984 2.91804 -74.38541 1340.20905
|
|
845.0000 -80.97796 -75.44420 5.53375 2.83368 -75.30514 1279.37214
|
|
850.0000 -81.24295 -75.44487 5.79808 2.71358 -76.61461 1195.65265
|
|
855.0000 -80.31193 -73.79978 6.51215 2.91335 -74.43653 1320.66834
|
|
860.0000 -80.82544 -73.98504 6.84040 2.96588 -73.86385 1358.16017
|
|
865.0000 -80.38565 -74.42669 5.95896 3.00359 -73.45268 1428.35353
|
|
870.0000 -79.86117 -74.25091 5.61026 2.84769 -75.15247 1307.15181
|
|
875.0000 -80.61018 -75.27095 5.33923 2.82946 -75.35118 1215.51347
|
|
880.0000 -81.19493 -75.08627 6.10866 2.85353 -75.08872 1230.98996
|
|
885.0000 -79.87871 -73.21112 6.66759 2.92892 -74.26675 1350.82427
|
|
890.0000 -81.90221 -74.26469 7.63752 3.04838 -72.96439 1461.39084
|
|
895.0000 -81.25931 -76.49094 4.76837 2.76188 -76.08802 1213.50869
|
|
900.0000 -82.12161 -75.36111 6.76050 2.77477 -75.94747 1173.38742
|
|
905.0000 -81.52138 -75.26411 6.25728 2.85285 -75.09612 1280.84476
|
|
910.0000 -81.95343 -76.63580 5.31763 2.78619 -75.82299 1261.00963
|
|
915.0000 -80.93137 -75.16432 5.76704 2.77583 -75.93590 1210.83054
|
|
920.0000 -80.16853 -73.97351 6.19502 2.90502 -74.52742 1324.43531
|
|
925.0000 -81.20216 -74.00568 7.19648 2.93456 -74.20530 1317.86774
|
|
930.0000 -80.10319 -74.13983 5.96336 2.86302 -74.98523 1278.50764
|
|
935.0000 -79.45258 -75.52860 3.92399 2.87438 -74.86145 1326.21017
|
|
940.0000 -81.16708 -73.46619 7.70089 2.88539 -74.74138 1322.85427
|
|
945.0000 -80.29489 -72.85843 7.43646 2.97339 -73.78193 1389.18140
|
|
950.0000 -79.30119 -73.71436 5.58682 3.01994 -73.27446 1415.21248
|
|
955.0000 -79.60600 -73.68343 5.92257 3.01029 -73.37969 1411.31385
|
|
960.0000 -81.46043 -75.39980 6.06064 2.90211 -74.55913 1346.31006
|
|
965.0000 -82.71475 -76.32058 6.39417 2.72699 -76.46843 1172.01467
|
|
970.0000 -80.43289 -75.38680 5.04609 2.81581 -75.49998 1253.40306
|
|
975.0000 -82.89177 -76.44187 6.44990 2.80644 -75.60213 1252.69920
|
|
980.0000 -80.95508 -75.60170 5.35339 2.83613 -75.27842 1341.93123
|
|
985.0000 -77.80701 -72.38199 5.42502 2.98216 -73.68630 1392.65905
|
|
990.0000 -79.54419 -73.25785 6.28634 3.02928 -73.17257 1419.21683
|
|
995.0000 -79.20741 -73.17006 6.03735 2.97870 -73.72409 1373.37404
|
|
1000.0000 -80.84580 -73.70399 7.14181 2.98091 -73.69997 1359.79573
|
|
FREEZING PROCESS: loop number 5 T-loop= 1256.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1256.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.28387 2.84568 1.64107
|
|
force_rgl> df(natom) 0.77381 -0.83877 -1.25865
|
|
1005.0000 -82.07436 -75.20160 6.87275 2.88583 -74.73662 1258.06287
|
|
1010.0000 -79.81507 -74.85120 4.96387 2.87484 -74.85645 1299.21298
|
|
1015.0000 -81.70239 -76.04718 5.65521 2.88404 -74.75609 1269.48626
|
|
1020.0000 -81.83358 -75.61347 6.22011 2.89079 -74.68251 1315.17001
|
|
1025.0000 -81.65341 -76.44541 5.20800 2.78864 -75.79618 1182.67595
|
|
1030.0000 -80.46490 -75.66531 4.79960 2.80851 -75.57956 1252.50654
|
|
1035.0000 -81.69921 -74.64569 7.05352 2.81581 -75.50002 1280.11371
|
|
1040.0000 -82.17703 -75.76043 6.41660 2.91475 -74.42133 1329.67754
|
|
1045.0000 -79.10449 -73.58760 5.51689 2.88314 -74.76587 1353.93422
|
|
1050.0000 -80.24186 -74.18176 6.06009 2.99863 -73.50679 1447.48390
|
|
1055.0000 -81.72471 -75.71244 6.01227 2.91377 -74.43200 1307.26165
|
|
1060.0000 -81.63652 -76.20845 5.42808 2.79323 -75.74621 1240.00261
|
|
1065.0000 -80.62575 -76.14329 4.48246 2.79898 -75.68352 1300.88548
|
|
1070.0000 -81.73257 -76.68855 5.04402 2.81627 -75.49503 1279.97982
|
|
1075.0000 -82.75048 -76.86955 5.88092 2.69665 -76.79913 1159.49357
|
|
1080.0000 -81.17184 -76.60521 4.56663 2.74722 -76.24787 1178.95601
|
|
1085.0000 -81.37676 -75.91501 5.46174 2.75768 -76.13374 1242.92082
|
|
1090.0000 -82.30054 -76.69673 5.60381 2.79424 -75.73516 1225.38066
|
|
1095.0000 -82.56861 -77.78684 4.78177 2.70245 -76.73592 1146.57311
|
|
1100.0000 -81.59656 -75.42299 6.17357 2.70660 -76.69072 1201.27932
|
|
1105.0000 -81.17062 -76.54008 4.63054 2.79599 -75.71604 1269.71191
|
|
1110.0000 -81.65963 -77.18176 4.47787 2.74293 -76.29463 1163.31062
|
|
1115.0000 -81.12426 -75.14126 5.98300 2.79582 -75.71794 1255.20434
|
|
1120.0000 -79.89874 -73.87507 6.02368 2.90393 -74.53922 1300.38054
|
|
1125.0000 -81.19433 -75.07988 6.11445 2.91479 -74.42087 1347.37099
|
|
1130.0000 -81.48631 -75.20119 6.28511 2.83697 -75.26928 1232.43524
|
|
1135.0000 -80.90093 -75.20674 5.69419 2.84319 -75.20145 1294.81011
|
|
1140.0000 -81.62786 -76.66728 4.96059 2.80470 -75.62112 1234.24696
|
|
1145.0000 -81.69957 -76.99931 4.70026 2.69671 -76.79849 1172.83565
|
|
1150.0000 -80.84844 -74.76766 6.08077 2.72579 -76.48142 1178.52275
|
|
1155.0000 -81.17962 -75.68999 5.48963 2.81093 -75.55316 1209.91519
|
|
1160.0000 -80.51050 -75.27847 5.23202 2.85484 -75.07451 1250.45555
|
|
1165.0000 -82.14102 -76.46345 5.67757 2.84647 -75.16571 1305.47402
|
|
1170.0000 -82.42071 -76.22507 6.19564 2.78036 -75.88651 1204.50715
|
|
1175.0000 -82.41514 -77.67367 4.74146 2.61929 -77.64256 1067.97166
|
|
1180.0000 -82.46863 -77.18627 5.28236 2.65469 -77.25667 1158.85858
|
|
1185.0000 -83.07353 -78.07514 4.99839 2.58614 -78.00400 1065.04108
|
|
1190.0000 -81.13172 -75.02683 6.10489 2.74760 -76.24371 1200.58698
|
|
1195.0000 -80.77965 -74.49684 6.28281 2.93005 -74.25450 1431.47811
|
|
1200.0000 -81.95113 -76.38429 5.56683 2.95504 -73.98200 1374.95482
|
|
1205.0000 -83.77055 -77.99693 5.77362 2.61455 -77.69425 1085.32526
|
|
1210.0000 -81.55784 -76.17867 5.37917 2.69717 -76.79356 1192.02517
|
|
1215.0000 -82.01293 -76.86913 5.14379 2.72853 -76.45158 1188.30255
|
|
1220.0000 -81.84093 -75.80972 6.03121 2.66624 -77.13076 1125.74152
|
|
1225.0000 -80.59180 -74.45765 6.13415 2.83768 -75.26159 1296.89086
|
|
1230.0000 -81.19085 -75.23014 5.96071 2.85894 -75.02973 1320.60930
|
|
1235.0000 -81.99823 -76.80710 5.19113 2.85762 -75.04411 1305.98866
|
|
1240.0000 -80.84455 -75.46728 5.37727 2.74464 -76.27598 1222.09339
|
|
1245.0000 -80.87519 -76.09399 4.78120 2.80591 -75.60799 1255.63221
|
|
1250.0000 -82.24891 -77.03090 5.21801 2.69321 -76.83664 1113.61568
|
|
FREEZING PROCESS: loop number 6 T-loop= 1231.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1231.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.70700 1.16621 -1.63432
|
|
force_rgl> df(natom) -0.22734 -0.12000 -2.34420
|
|
1255.0000 -82.01844 -76.85868 5.15976 2.70181 -76.74288 1167.01660
|
|
1260.0000 -81.18895 -76.61579 4.57316 2.71752 -76.57164 1175.12492
|
|
1265.0000 -82.82738 -76.49199 6.33539 2.64739 -77.33626 1127.26788
|
|
1270.0000 -81.56883 -74.71615 6.85268 2.82099 -75.44356 1260.99790
|
|
1275.0000 -81.49971 -75.39254 6.10717 2.81736 -75.48309 1259.70789
|
|
1280.0000 -81.45562 -75.54608 5.90954 2.83194 -75.32410 1270.92414
|
|
1285.0000 -81.67025 -75.08060 6.58964 2.78741 -75.80959 1252.72021
|
|
1290.0000 -81.54097 -74.07376 7.46721 2.86907 -74.91928 1296.75984
|
|
1295.0000 -81.96944 -75.38969 6.57975 2.87758 -74.82655 1295.57446
|
|
1300.0000 -82.25761 -76.57538 5.68223 2.77315 -75.96509 1202.26238
|
|
1305.0000 -81.39076 -74.12920 7.26156 2.80587 -75.60840 1222.34552
|
|
1310.0000 -81.53758 -75.13349 6.40409 2.74691 -76.25121 1210.50784
|
|
1315.0000 -78.56373 -72.81014 5.75359 2.94380 -74.10458 1330.17196
|
|
1320.0000 -80.15272 -74.02547 6.12725 3.00984 -73.38455 1361.96199
|
|
1325.0000 -80.95563 -75.44387 5.51176 2.95706 -73.95995 1381.62632
|
|
1330.0000 -79.43907 -73.87548 5.56359 2.92383 -74.32232 1287.04586
|
|
1335.0000 -81.40572 -74.25501 7.15071 2.95938 -73.93472 1375.03291
|
|
1340.0000 -80.90072 -74.32435 6.57637 2.92370 -74.32369 1352.41228
|
|
1345.0000 -80.52629 -75.24752 5.27877 2.84862 -75.14233 1252.04536
|
|
1350.0000 -81.82852 -77.81626 4.01226 2.72589 -76.48035 1162.75551
|
|
1355.0000 -82.88913 -77.48325 5.40588 2.59036 -77.95800 1082.33476
|
|
1360.0000 -83.11502 -78.26344 4.85158 2.59854 -77.86882 1121.12909
|
|
1365.0000 -83.03481 -77.48333 5.55149 2.66199 -77.17708 1188.92489
|
|
1370.0000 -82.99239 -77.38091 5.61147 2.70086 -76.75332 1137.97621
|
|
1375.0000 -82.30392 -76.73956 5.56436 2.68426 -76.93422 1149.65044
|
|
1380.0000 -83.22473 -77.23511 5.98962 2.64544 -77.35755 1131.03000
|
|
1385.0000 -82.21245 -77.41103 4.80142 2.66981 -77.09182 1159.60584
|
|
1390.0000 -81.68565 -76.90252 4.78313 2.66841 -77.10708 1105.45925
|
|
1395.0000 -80.33339 -74.72840 5.60499 2.74961 -76.22176 1216.02234
|
|
1400.0000 -81.94244 -76.41425 5.52818 2.87847 -74.81678 1319.58333
|
|
1405.0000 -82.05393 -77.15509 4.89885 2.68111 -76.96858 1154.90657
|
|
1410.0000 -81.89858 -75.76703 6.13155 2.70919 -76.66244 1219.28799
|
|
1415.0000 -81.47552 -75.91578 5.55974 2.86904 -74.91964 1330.00982
|
|
1420.0000 -81.52253 -75.73581 5.78672 2.79260 -75.75309 1276.54017
|
|
1425.0000 -81.50512 -75.86784 5.63728 2.76616 -76.04128 1200.89369
|
|
1430.0000 -79.88056 -74.92530 4.95525 2.81293 -75.53144 1292.48486
|
|
1435.0000 -81.20235 -74.23677 6.96559 2.80785 -75.58681 1310.02876
|
|
1440.0000 -81.84005 -75.95599 5.88406 2.87108 -74.89745 1343.80074
|
|
1445.0000 -80.30671 -73.91362 6.39309 2.84304 -75.20315 1268.77545
|
|
1450.0000 -81.20522 -76.15229 5.05293 2.89285 -74.66009 1322.90017
|
|
1455.0000 -81.71833 -75.24527 6.47306 2.83263 -75.31666 1325.45767
|
|
1460.0000 -81.93505 -75.63044 6.30460 2.85475 -75.07540 1260.04557
|
|
1465.0000 -81.49651 -75.53456 5.96195 2.78448 -75.84159 1181.52397
|
|
1470.0000 -80.49699 -75.49785 4.99913 2.78946 -75.78729 1201.78110
|
|
1475.0000 -82.60258 -77.19577 5.40682 2.75059 -76.21104 1210.20310
|
|
1480.0000 -82.79355 -76.67185 6.12170 2.63429 -77.47902 1113.85810
|
|
1485.0000 -81.91751 -76.04237 5.87514 2.74268 -76.29732 1216.66930
|
|
1490.0000 -83.12387 -77.54013 5.58375 2.72938 -76.44233 1172.05723
|
|
1495.0000 -81.59335 -76.10167 5.49168 2.72250 -76.51736 1137.51961
|
|
1500.0000 -81.82779 -75.44168 6.38610 2.81455 -75.51378 1245.05482
|
|
FREEZING PROCESS: loop number 7 T-loop= 1206.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1206.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.48722 0.24454 -0.24435
|
|
force_rgl> df(natom) 2.83416 2.13039 1.62436
|
|
1505.0000 -81.79135 -74.66010 7.13125 2.82780 -75.36924 1268.64258
|
|
1510.0000 -81.88852 -76.29009 5.59843 2.83558 -75.28442 1248.61357
|
|
1515.0000 -81.73327 -77.64249 4.09077 2.75198 -76.19597 1223.81571
|
|
1520.0000 -82.05386 -76.83111 5.22275 2.70877 -76.66701 1136.39042
|
|
1525.0000 -81.55983 -76.15494 5.40488 2.79489 -75.72809 1267.17346
|
|
1530.0000 -80.25858 -74.47108 5.78750 2.80439 -75.62454 1266.18214
|
|
1535.0000 -81.43726 -76.40154 5.03571 2.88890 -74.70315 1289.90798
|
|
1540.0000 -82.71879 -77.58527 5.13351 2.70719 -76.68427 1161.32517
|
|
1545.0000 -81.54725 -77.57677 3.97048 2.66916 -77.09884 1159.62070
|
|
1550.0000 -83.16130 -77.55548 5.60582 2.66157 -77.18166 1099.82487
|
|
1555.0000 -82.01916 -77.55349 4.46567 2.64610 -77.35025 1109.09098
|
|
1560.0000 -81.50784 -76.17170 5.33614 2.66656 -77.12729 1140.10429
|
|
1565.0000 -81.16466 -74.52626 6.63840 2.96216 -73.90442 1370.99770
|
|
1570.0000 -82.33274 -78.45923 3.87351 2.60457 -77.80313 1042.06539
|
|
1575.0000 -84.07076 -78.61508 5.45568 2.53904 -78.51755 1035.47906
|
|
1580.0000 -82.66705 -77.23707 5.42998 2.64255 -77.38899 1093.17720
|
|
1585.0000 -82.03792 -76.94308 5.09484 2.58008 -78.07008 1044.45935
|
|
1590.0000 -82.01130 -76.56241 5.44889 2.74239 -76.30044 1194.35073
|
|
1595.0000 -82.21659 -76.20172 6.01487 2.71605 -76.58765 1167.44218
|
|
1600.0000 -81.84810 -77.73809 4.11000 2.54873 -78.41195 993.41505
|
|
1605.0000 -81.07921 -75.97930 5.09990 2.71143 -76.63799 1161.30960
|
|
1610.0000 -81.14527 -74.87797 6.26730 2.76827 -76.01833 1229.90592
|
|
1615.0000 -82.28015 -76.44763 5.83251 2.78417 -75.84500 1232.01020
|
|
1620.0000 -82.07184 -76.31422 5.75762 2.69993 -76.76339 1108.79750
|
|
1625.0000 -81.85592 -75.36601 6.48991 2.79511 -75.72570 1268.30109
|
|
1630.0000 -82.87489 -76.37136 6.50353 2.76095 -76.09815 1290.44375
|
|
1635.0000 -82.54740 -77.25504 5.29236 2.61788 -77.65796 1126.28364
|
|
1640.0000 -82.09257 -76.67866 5.41391 2.65494 -77.25390 1111.01925
|
|
1645.0000 -81.81628 -76.34156 5.47472 2.75532 -76.15956 1208.78580
|
|
1650.0000 -82.84410 -76.57017 6.27392 2.65595 -77.24290 1146.57163
|
|
1655.0000 -81.43238 -76.19357 5.23881 2.64295 -77.38470 1118.27403
|
|
1660.0000 -79.91610 -74.62827 5.28783 2.80877 -75.57672 1238.44550
|
|
1665.0000 -80.30052 -74.79920 5.50133 2.85921 -75.02684 1233.17266
|
|
1670.0000 -82.48098 -77.31818 5.16280 2.71208 -76.63093 1164.01677
|
|
1675.0000 -82.58587 -76.93460 5.65126 2.61982 -77.63679 1064.12784
|
|
1680.0000 -80.93583 -76.63844 4.29740 2.68753 -76.89858 1147.97820
|
|
1685.0000 -81.85411 -78.26572 3.58839 2.65802 -77.22029 1114.00231
|
|
1690.0000 -82.18996 -76.51335 5.67661 2.61416 -77.69858 1084.08425
|
|
1695.0000 -81.42307 -77.13458 4.28849 2.73754 -76.35336 1220.33546
|
|
1700.0000 -81.87920 -77.09183 4.78737 2.68692 -76.90522 1156.47793
|
|
1705.0000 -80.53451 -75.14255 5.39196 2.80396 -75.62916 1239.67431
|
|
1710.0000 -81.36766 -74.76839 6.59927 2.90894 -74.48459 1328.87625
|
|
1715.0000 -81.45958 -76.62050 4.83908 2.89102 -74.68002 1383.85064
|
|
1720.0000 -81.19016 -74.56700 6.62316 2.88444 -74.75179 1286.81987
|
|
1725.0000 -81.44422 -75.65149 5.79273 2.78242 -75.86404 1226.64540
|
|
1730.0000 -80.44064 -75.18013 5.26050 2.87235 -74.88354 1291.89208
|
|
1735.0000 -82.09881 -75.82727 6.27154 2.78534 -75.83223 1232.05333
|
|
1740.0000 -81.44138 -76.38533 5.05605 2.76893 -76.01109 1195.96769
|
|
1745.0000 -81.38378 -76.42517 4.95861 2.74483 -76.27387 1183.06438
|
|
1750.0000 -83.50601 -77.88731 5.61870 2.74716 -76.24844 1266.58240
|
|
FREEZING PROCESS: loop number 8 T-loop= 1181.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1181.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -7.75692 3.13486 3.21473
|
|
force_rgl> df(natom) -1.34039 -4.63306 0.66826
|
|
1755.0000 -82.38257 -77.32627 5.05630 2.68204 -76.95850 1165.61630
|
|
1760.0000 -82.31805 -76.20885 6.10920 2.68732 -76.90089 1175.01294
|
|
1765.0000 -81.87511 -76.94648 4.92863 2.71423 -76.60745 1178.72805
|
|
1770.0000 -81.85167 -77.56337 4.28830 2.68948 -76.87734 1128.09990
|
|
1775.0000 -81.57450 -77.25578 4.31873 2.65999 -77.19890 1085.90756
|
|
1780.0000 -83.19875 -78.42277 4.77598 2.67912 -76.99026 1194.62707
|
|
1785.0000 -83.23267 -78.08038 5.15229 2.61870 -77.64904 1165.24643
|
|
1790.0000 -82.54804 -78.29028 4.25776 2.55541 -78.33904 1068.69318
|
|
1795.0000 -83.62343 -78.30269 5.32074 2.50162 -78.92553 1016.17548
|
|
1800.0000 -84.21677 -78.13118 6.08559 2.52451 -78.67598 1059.12418
|
|
1805.0000 -82.68198 -77.24241 5.43957 2.63215 -77.50241 1100.90045
|
|
1810.0000 -82.23491 -76.31857 5.91633 2.70300 -76.72995 1196.65639
|
|
1815.0000 -81.08408 -75.37464 5.70944 2.77457 -75.94958 1208.55652
|
|
1820.0000 -81.44482 -77.15271 4.29211 2.72045 -76.53972 1201.89712
|
|
1825.0000 -83.83543 -77.84670 5.98873 2.65766 -77.22426 1144.83626
|
|
1830.0000 -84.41733 -78.38981 6.02752 2.50347 -78.90538 1040.20611
|
|
1835.0000 -82.22965 -76.17281 6.05684 2.58587 -78.00697 1081.30979
|
|
1840.0000 -81.73004 -77.11202 4.61802 2.66059 -77.19232 1152.20285
|
|
1845.0000 -81.85750 -75.64408 6.21342 2.66917 -77.09881 1122.66072
|
|
1850.0000 -82.22946 -75.37930 6.85016 2.72086 -76.53526 1202.34185
|
|
1855.0000 -80.29267 -74.89052 5.40215 2.78830 -75.79997 1262.55168
|
|
1860.0000 -80.17836 -74.08734 6.09102 2.86623 -74.95032 1276.25440
|
|
1865.0000 -81.07623 -75.13873 5.93750 2.91508 -74.41771 1320.72071
|
|
1870.0000 -81.22103 -75.45368 5.76734 2.83154 -75.32855 1286.44999
|
|
1875.0000 -82.18692 -77.51052 4.67640 2.73570 -76.37339 1220.96710
|
|
1880.0000 -82.17050 -76.36493 5.80557 2.71476 -76.60174 1194.71052
|
|
1885.0000 -81.33929 -76.49714 4.84215 2.83313 -75.31120 1267.88350
|
|
1890.0000 -80.89031 -75.54271 5.34760 2.70994 -76.65428 1163.63971
|
|
1895.0000 -82.67703 -77.51724 5.15979 2.76713 -76.03073 1228.58077
|
|
1900.0000 -83.35707 -78.29732 5.05975 2.62225 -77.61029 1109.53335
|
|
1905.0000 -84.08089 -79.23708 4.84382 2.54920 -78.40675 1051.16120
|
|
1910.0000 -80.99256 -75.97757 5.01499 2.61353 -77.70537 1132.57047
|
|
1915.0000 -82.90454 -77.99476 4.90978 2.71737 -76.57321 1199.45084
|
|
1920.0000 -83.22310 -78.15851 5.06459 2.58340 -78.03386 1101.95075
|
|
1925.0000 -82.16135 -76.25562 5.90573 2.65856 -77.21445 1123.27352
|
|
1930.0000 -82.26108 -77.35775 4.90334 2.69172 -76.85291 1157.82796
|
|
1935.0000 -82.14280 -77.08717 5.05563 2.68729 -76.90125 1193.98736
|
|
1940.0000 -82.20031 -75.81608 6.38423 2.70325 -76.72723 1209.75943
|
|
1945.0000 -80.93716 -74.21277 6.72439 2.84505 -75.18123 1300.34508
|
|
1950.0000 -81.98213 -76.00949 5.97263 2.78164 -75.87250 1218.16468
|
|
1955.0000 -82.17791 -76.18134 5.99657 2.80963 -75.56734 1312.02749
|
|
1960.0000 -82.19339 -76.64586 5.54754 2.64179 -77.39727 1149.91392
|
|
1965.0000 -81.83777 -76.01405 5.82372 2.75723 -76.13866 1234.41070
|
|
1970.0000 -81.99799 -76.17589 5.82210 2.76037 -76.10440 1189.13613
|
|
1975.0000 -81.88889 -75.87212 6.01677 2.74650 -76.25572 1187.62764
|
|
1980.0000 -82.65086 -76.71734 5.93352 2.73462 -76.38514 1143.26420
|
|
1985.0000 -83.73623 -78.03139 5.70484 2.63861 -77.43193 1095.92045
|
|
1990.0000 -82.83538 -78.36457 4.47081 2.60601 -77.78740 1058.05224
|
|
1995.0000 -82.48310 -77.10782 5.37528 2.65495 -77.25377 1093.90916
|
|
2000.0000 -82.64359 -77.07502 5.56856 2.69065 -76.86462 1170.02299
|
|
FREEZING PROCESS: loop number 9 T-loop= 1156.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1156.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.21698 -3.12247 1.13169
|
|
force_rgl> df(natom) -0.54992 3.76173 3.07189
|
|
2005.0000 -81.82162 -75.37790 6.44372 2.79148 -75.76530 1250.98373
|
|
2010.0000 -81.36543 -76.47045 4.89498 2.83213 -75.32202 1265.21285
|
|
2015.0000 -82.21965 -76.43210 5.78755 2.71291 -76.62186 1144.31867
|
|
2020.0000 -83.00850 -77.05531 5.95318 2.72634 -76.47542 1141.67671
|
|
2025.0000 -81.48465 -76.08585 5.39880 2.68937 -76.87850 1144.61663
|
|
2030.0000 -82.10357 -76.58413 5.51944 2.73941 -76.33298 1189.78991
|
|
2035.0000 -82.27863 -77.45945 4.81918 2.72338 -76.50769 1106.47237
|
|
2040.0000 -80.42260 -75.51462 4.90797 2.72060 -76.53800 1180.80742
|
|
2045.0000 -81.83729 -76.82875 5.00854 2.75105 -76.20603 1233.58870
|
|
2050.0000 -83.93405 -77.57802 6.35603 2.69735 -76.79150 1172.81720
|
|
2055.0000 -83.37991 -78.89982 4.48009 2.66836 -77.10765 1121.74615
|
|
2060.0000 -81.87161 -77.00662 4.86499 2.64054 -77.41094 1105.56416
|
|
2065.0000 -82.70666 -77.87096 4.83570 2.71911 -76.55435 1150.52150
|
|
2070.0000 -81.94517 -77.11387 4.83129 2.63243 -77.49937 1129.40726
|
|
2075.0000 -81.21927 -76.91966 4.29961 2.66377 -77.15761 1134.81328
|
|
2080.0000 -82.14679 -75.61446 6.53233 2.75746 -76.13619 1208.28787
|
|
2085.0000 -82.81158 -77.17934 5.63224 2.71044 -76.64877 1195.82569
|
|
2090.0000 -81.13635 -75.24671 5.88964 2.72251 -76.51728 1170.67710
|
|
2095.0000 -82.11937 -76.01213 6.10724 2.85743 -75.04625 1253.89653
|
|
2100.0000 -81.73751 -75.56871 6.16880 2.77320 -75.96455 1216.84936
|
|
2105.0000 -80.70693 -76.49121 4.21572 2.77177 -75.98014 1231.90430
|
|
2110.0000 -82.84954 -78.02264 4.82690 2.64947 -77.31359 1117.40641
|
|
2115.0000 -82.41766 -77.31529 5.10237 2.60658 -77.78122 1033.04036
|
|
2120.0000 -83.11692 -79.03952 4.07740 2.57397 -78.13670 1050.43451
|
|
2125.0000 -83.76760 -78.29884 5.46876 2.48775 -79.07673 992.86665
|
|
2130.0000 -83.97494 -79.84135 4.13359 2.47923 -79.16968 1054.21365
|
|
2135.0000 -83.49912 -78.02733 5.47179 2.52971 -78.61922 1037.78930
|
|
2140.0000 -82.85757 -77.51577 5.34180 2.60147 -77.83687 1069.22684
|
|
2145.0000 -83.53087 -78.39320 5.13767 2.59892 -77.86470 1054.03087
|
|
2150.0000 -82.59142 -76.64913 5.94228 2.59339 -77.92503 1071.36576
|
|
2155.0000 -82.58048 -77.83882 4.74166 2.70759 -76.67994 1156.52672
|
|
2160.0000 -81.83184 -76.00583 5.82601 2.71005 -76.65311 1115.33696
|
|
2165.0000 -82.13586 -77.26564 4.87022 2.67533 -77.03162 1184.51745
|
|
2170.0000 -83.74236 -78.57265 5.16971 2.56512 -78.23320 1073.97797
|
|
2175.0000 -83.86289 -78.56919 5.29370 2.50419 -78.89756 1039.47868
|
|
2180.0000 -82.97605 -78.66159 4.31446 2.56936 -78.18694 1069.54927
|
|
2185.0000 -83.19427 -77.88705 5.30722 2.62627 -77.56654 1107.72359
|
|
2190.0000 -83.44242 -78.97686 4.46557 2.55266 -78.36906 1068.45670
|
|
2195.0000 -83.20320 -77.84707 5.35612 2.54605 -78.44113 1054.54206
|
|
2200.0000 -82.90332 -78.16262 4.74070 2.57029 -78.17683 1020.74167
|
|
2205.0000 -83.31528 -77.50373 5.81155 2.64456 -77.36710 1110.91308
|
|
2210.0000 -81.60179 -74.77952 6.82227 2.83783 -75.25997 1255.14373
|
|
2215.0000 -82.16411 -76.02814 6.13597 2.73939 -76.33319 1206.73142
|
|
2220.0000 -79.91778 -72.91373 7.00405 2.87001 -74.90909 1287.36928
|
|
2225.0000 -81.34174 -75.63267 5.70907 2.89234 -74.66562 1326.71977
|
|
2230.0000 -80.33397 -73.04046 7.29350 2.91730 -74.39353 1332.90312
|
|
2235.0000 -81.81854 -76.32876 5.48978 2.81493 -75.50957 1249.71514
|
|
2240.0000 -82.36312 -77.36252 5.00060 2.61798 -77.65685 1110.09108
|
|
2245.0000 -83.19224 -78.50144 4.69080 2.66557 -77.13800 1111.29475
|
|
2250.0000 -82.50206 -77.51369 4.98837 2.59711 -77.88439 1084.76442
|
|
FREEZING PROCESS: loop number 10 T-loop= 1131.0000000000000
|
|
main_MD> interactions number 10 at Temperature= 1131.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.28670 -1.47484 -0.19126
|
|
force_rgl> df(natom) -0.92022 -8.08307 -0.49356
|
|
2255.0000 -82.93703 -77.49013 5.44690 2.60533 -77.79476 1127.48461
|
|
2260.0000 -82.16793 -76.77210 5.39583 2.64728 -77.33749 1085.76818
|
|
2265.0000 -81.53025 -77.04329 4.48696 2.75604 -76.15167 1213.25456
|
|
2270.0000 -81.42155 -76.15677 5.26479 2.72688 -76.46956 1200.38421
|
|
2275.0000 -81.06553 -74.52594 6.53959 2.78592 -75.82593 1282.66296
|
|
2280.0000 -80.97105 -75.39785 5.57320 2.84167 -75.21811 1294.65450
|
|
2285.0000 -83.35795 -78.23882 5.11912 2.61240 -77.71778 1061.04990
|
|
2290.0000 -83.27506 -78.98870 4.28636 2.51081 -78.82536 1047.14038
|
|
2295.0000 -82.64370 -78.97906 3.66465 2.51058 -78.82779 1013.11221
|
|
2300.0000 -83.80298 -78.75262 5.05036 2.48463 -79.11079 961.89281
|
|
2305.0000 -83.43360 -77.67592 5.75768 2.58260 -78.04267 1072.67589
|
|
2310.0000 -81.73549 -74.81114 6.92434 2.62823 -77.54513 1139.47769
|
|
2315.0000 -81.11565 -74.84855 6.26710 2.85434 -75.07997 1338.78450
|
|
2320.0000 -81.40811 -74.92887 6.47924 2.87705 -74.83236 1313.81385
|
|
2325.0000 -81.87929 -76.94026 4.93902 2.83920 -75.24495 1256.41197
|
|
2330.0000 -83.25089 -77.68920 5.56169 2.67707 -77.01265 1105.00930
|
|
2335.0000 -83.99487 -78.91921 5.07567 2.52632 -78.65624 1020.28705
|
|
2340.0000 -83.72063 -78.30058 5.42005 2.53164 -78.59824 1076.65189
|
|
2345.0000 -82.59543 -75.81392 6.78151 2.72075 -76.53645 1158.19928
|
|
2350.0000 -81.20773 -75.46252 5.74521 2.77359 -75.96037 1211.24910
|
|
2355.0000 -80.32319 -75.37547 4.94772 2.76048 -76.10326 1237.88747
|
|
2360.0000 -80.39239 -75.96726 4.42513 2.78331 -75.85432 1244.10065
|
|
2365.0000 -83.84047 -77.77244 6.06803 2.67191 -77.06886 1104.54364
|
|
2370.0000 -84.03443 -79.27982 4.75461 2.54352 -78.46873 1024.26703
|
|
2375.0000 -83.46913 -78.02289 5.44624 2.55080 -78.38931 1051.53416
|
|
2380.0000 -83.59978 -77.18599 6.41379 2.57198 -78.15842 1054.45294
|
|
2385.0000 -82.42491 -77.72320 4.70171 2.62099 -77.62403 1139.38585
|
|
2390.0000 -83.05761 -77.89775 5.15986 2.66458 -77.14884 1110.10610
|
|
2395.0000 -82.01594 -75.19713 6.81881 2.63019 -77.52380 1097.13026
|
|
2400.0000 -81.24157 -74.99043 6.25114 2.91617 -74.40580 1368.89568
|
|
2405.0000 -81.73574 -77.05935 4.67639 2.78204 -75.86819 1249.06283
|
|
2410.0000 -83.03090 -77.87180 5.15909 2.58468 -78.01999 1050.93826
|
|
2415.0000 -83.12316 -78.14361 4.97954 2.59508 -77.90656 1089.53625
|
|
2420.0000 -83.58574 -77.78060 5.80514 2.49193 -79.03118 992.64878
|
|
2425.0000 -83.04967 -78.43393 4.61574 2.55567 -78.33620 1015.30454
|
|
2430.0000 -82.70342 -77.47148 5.23193 2.63728 -77.44648 1126.02100
|
|
2435.0000 -82.88883 -76.91818 5.97065 2.65358 -77.26872 1169.01742
|
|
2440.0000 -81.95875 -76.12134 5.83740 2.71185 -76.63349 1171.17275
|
|
2445.0000 -82.42562 -77.57196 4.85366 2.70706 -76.68562 1216.26090
|
|
2450.0000 -81.64368 -76.44926 5.19442 2.70739 -76.68204 1174.30915
|
|
2455.0000 -81.91513 -76.74684 5.16829 2.72288 -76.51317 1159.75385
|
|
2460.0000 -83.37445 -77.29147 6.08299 2.63510 -77.47019 1143.49383
|
|
2465.0000 -82.26053 -77.75134 4.50919 2.60669 -77.77997 1146.86052
|
|
2470.0000 -81.04044 -75.75183 5.28860 2.60182 -77.83308 1105.84454
|
|
2475.0000 -82.18001 -76.83843 5.34158 2.78086 -75.88109 1261.72782
|
|
2480.0000 -83.57367 -77.88639 5.68727 2.65619 -77.24026 1146.26038
|
|
2485.0000 -82.05834 -76.34923 5.70912 2.68145 -76.96487 1147.23438
|
|
2490.0000 -81.93500 -76.32657 5.60842 2.77078 -75.99092 1234.01768
|
|
2495.0000 -83.14178 -77.05621 6.08557 2.73931 -76.33407 1171.05543
|
|
2500.0000 -82.23788 -76.99530 5.24258 2.68953 -76.87680 1150.71958
|
|
FREEZING PROCESS: loop number 11 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 11 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.64519 0.73827 -0.10144
|
|
force_rgl> df(natom) -3.23622 -2.43702 -2.72983
|
|
2505.0000 -82.03950 -76.69459 5.34491 2.70726 -76.68344 1146.53323
|
|
2510.0000 -80.94108 -76.73219 4.20889 2.70029 -76.75954 1112.03468
|
|
2515.0000 -82.18487 -78.31729 3.86758 2.59714 -77.88411 1096.62069
|
|
2520.0000 -83.55802 -79.32948 4.22854 2.53137 -78.60118 1002.38127
|
|
2525.0000 -82.93184 -79.17627 3.75557 2.53134 -78.60154 983.92233
|
|
2530.0000 -84.46344 -78.18448 6.27896 2.53109 -78.60426 1003.11685
|
|
2535.0000 -82.53435 -76.06168 6.47267 2.62798 -77.54783 1079.73572
|
|
2540.0000 -81.98233 -74.56006 7.42228 2.77275 -75.96947 1317.49945
|
|
2545.0000 -80.49549 -75.33174 5.16375 2.82455 -75.40473 1296.16342
|
|
2550.0000 -82.23720 -77.23558 5.00161 2.73198 -76.41400 1115.99097
|
|
2555.0000 -83.96839 -78.21381 5.75458 2.65478 -77.25568 1152.77138
|
|
2560.0000 -83.24815 -78.55016 4.69799 2.56649 -78.21824 1031.13953
|
|
2565.0000 -81.22452 -76.36458 4.85994 2.60373 -77.81221 1104.98229
|
|
2570.0000 -82.89240 -77.98891 4.90350 2.72566 -76.48288 1184.99382
|
|
2575.0000 -83.65031 -78.55050 5.09981 2.55918 -78.29796 1050.34094
|
|
2580.0000 -81.49064 -76.59350 4.89714 2.63515 -77.46966 1099.44488
|
|
2585.0000 -81.87450 -76.75989 5.11461 2.67906 -76.99100 1116.63465
|
|
2590.0000 -82.76180 -77.82389 4.93791 2.60167 -77.83474 1056.22588
|
|
2595.0000 -82.34127 -76.75381 5.58746 2.64159 -77.39951 1165.59791
|
|
2600.0000 -82.03322 -76.51504 5.51819 2.69905 -76.77295 1170.13794
|
|
2605.0000 -81.95169 -76.89698 5.05471 2.67235 -77.06411 1177.00402
|
|
2610.0000 -82.93482 -77.63581 5.29900 2.58486 -78.01804 1066.71612
|
|
2615.0000 -83.82763 -78.03756 5.79007 2.66302 -77.16578 1099.95472
|
|
2620.0000 -82.77984 -78.59067 4.18917 2.59484 -77.90921 1087.43019
|
|
2625.0000 -83.35725 -78.29684 5.06041 2.58402 -78.02717 1075.85130
|
|
2630.0000 -82.81152 -76.70303 6.10849 2.67481 -77.03731 1081.23557
|
|
2635.0000 -81.82596 -76.43523 5.39072 2.72587 -76.48061 1206.10835
|
|
2640.0000 -82.28001 -76.60241 5.67759 2.71647 -76.58312 1188.52336
|
|
2645.0000 -82.91060 -77.95568 4.95492 2.61612 -77.67713 1076.59480
|
|
2650.0000 -83.58927 -77.78024 5.80902 2.60231 -77.82778 1135.25105
|
|
2655.0000 -83.52367 -79.50439 4.01928 2.46869 -79.28457 989.51591
|
|
2660.0000 -82.33025 -78.54882 3.78143 2.49666 -78.97957 972.95636
|
|
2665.0000 -82.74533 -76.87994 5.86539 2.52943 -78.62235 994.25097
|
|
2670.0000 -82.53943 -77.28641 5.25301 2.72049 -76.53922 1209.09806
|
|
2675.0000 -81.56513 -77.36389 4.20124 2.65519 -77.25115 1151.74623
|
|
2680.0000 -83.23056 -78.43017 4.80038 2.51107 -78.82250 936.47558
|
|
2685.0000 -82.18067 -77.30572 4.87494 2.66946 -77.09556 1156.58855
|
|
2690.0000 -81.71675 -76.55439 5.16236 2.63333 -77.48952 1058.86569
|
|
2695.0000 -83.01249 -77.24511 5.76738 2.62230 -77.60976 1062.25794
|
|
2700.0000 -83.09645 -78.80346 4.29299 2.55755 -78.31576 1054.68395
|
|
2705.0000 -82.96972 -77.30845 5.66127 2.52519 -78.66859 1016.94432
|
|
2710.0000 -84.18732 -79.34519 4.84214 2.55919 -78.29784 1062.20959
|
|
2715.0000 -84.46394 -79.26418 5.19976 2.53274 -78.58625 1039.26282
|
|
2720.0000 -84.52148 -79.01292 5.50856 2.48775 -79.07678 979.64960
|
|
2725.0000 -82.63070 -77.85197 4.77873 2.51644 -78.76390 996.17243
|
|
2730.0000 -81.95429 -77.02869 4.92561 2.61987 -77.63633 1096.62797
|
|
2735.0000 -82.69082 -77.56275 5.12807 2.66758 -77.11614 1158.59741
|
|
2740.0000 -83.26916 -78.35266 4.91650 2.59101 -77.95088 1083.91822
|
|
2745.0000 -83.66856 -78.67417 4.99439 2.51069 -78.82669 1027.97738
|
|
2750.0000 -82.99791 -78.22231 4.77560 2.52252 -78.69768 1003.11973
|
|
FREEZING PROCESS: loop number 12 T-loop= 1081.0000000000000
|
|
main_MD> interactions number 12 at Temperature= 1081.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61721 1.00648 -0.45575
|
|
force_rgl> df(natom) -0.93933 2.76352 3.94558
|
|
2755.0000 -83.00436 -77.39481 5.60955 2.66264 -77.16999 1144.21758
|
|
2760.0000 -82.09257 -76.99959 5.09297 2.65104 -77.29646 1118.01141
|
|
2765.0000 -82.38452 -76.72507 5.65946 2.64699 -77.34058 1133.51403
|
|
2770.0000 -83.33395 -77.59442 5.73952 2.70231 -76.73750 1163.73323
|
|
2775.0000 -83.52869 -79.15331 4.37538 2.57283 -78.14917 1079.82871
|
|
2780.0000 -83.66352 -78.11522 5.54830 2.60553 -77.79265 1098.09601
|
|
2785.0000 -81.01774 -74.88086 6.13688 2.71506 -76.59850 1188.00719
|
|
2790.0000 -80.35891 -75.35097 5.00794 2.87873 -74.81404 1283.70446
|
|
2795.0000 -81.33259 -75.35341 5.97918 2.78939 -75.78809 1267.12722
|
|
2800.0000 -82.28657 -75.05490 7.23167 2.81905 -75.46465 1224.57178
|
|
2805.0000 -82.33763 -77.09640 5.24123 2.76438 -76.06071 1237.48368
|
|
2810.0000 -83.28972 -79.30227 3.98744 2.56336 -78.25241 1049.95383
|
|
2815.0000 -84.24158 -80.05868 4.18290 2.47400 -79.22661 961.07106
|
|
2820.0000 -83.96741 -77.54174 6.42567 2.49466 -79.00138 1012.29910
|
|
2825.0000 -81.93326 -77.86933 4.06393 2.67233 -77.06432 1049.75173
|
|
2830.0000 -82.93740 -76.85961 6.07778 2.63641 -77.45595 1066.77702
|
|
2835.0000 -83.08024 -77.67789 5.40235 2.64630 -77.34816 1098.74319
|
|
2840.0000 -83.35369 -79.89509 3.45860 2.46130 -79.36514 1004.74175
|
|
2845.0000 -83.27819 -80.03785 3.24033 2.38521 -80.19467 906.60737
|
|
2850.0000 -82.88325 -78.92033 3.96292 2.49927 -78.95119 993.53452
|
|
2855.0000 -82.87966 -77.77671 5.10295 2.60569 -77.79086 1087.32854
|
|
2860.0000 -83.03493 -77.33530 5.69962 2.58016 -78.06921 1105.49110
|
|
2865.0000 -83.93781 -78.63553 5.30228 2.61332 -77.70770 1107.85010
|
|
2870.0000 -82.55011 -77.98951 4.56060 2.50084 -78.93405 990.27672
|
|
2875.0000 -84.07502 -79.69574 4.37928 2.54035 -78.50329 1035.23940
|
|
2880.0000 -82.75566 -77.67968 5.07598 2.53118 -78.60327 1014.26174
|
|
2885.0000 -82.90653 -77.88395 5.02258 2.56392 -78.24625 1083.76223
|
|
2890.0000 -81.54431 -77.05908 4.48523 2.58288 -78.03953 1057.15126
|
|
2895.0000 -82.86591 -77.57155 5.29436 2.64925 -77.31595 1133.95146
|
|
2900.0000 -82.64313 -77.45984 5.18330 2.62551 -77.57484 1055.81544
|
|
2905.0000 -83.49288 -78.51082 4.98206 2.59495 -77.90796 1057.35226
|
|
2910.0000 -82.57180 -76.31664 6.25516 2.60398 -77.80956 1064.75854
|
|
2915.0000 -83.55292 -76.73771 6.81522 2.71142 -76.63811 1213.75110
|
|
2920.0000 -82.79634 -78.07947 4.71687 2.60676 -77.77916 1069.53193
|
|
2925.0000 -82.59813 -78.33534 4.26278 2.58953 -77.96706 1070.53380
|
|
2930.0000 -83.42483 -78.17209 5.25274 2.58188 -78.05045 1037.47735
|
|
2935.0000 -84.55604 -78.62325 5.93279 2.57638 -78.11048 1074.72376
|
|
2940.0000 -81.36215 -75.68738 5.67478 2.67855 -76.99653 1140.60871
|
|
2945.0000 -83.09707 -77.04382 6.05325 2.75666 -76.14494 1209.49592
|
|
2950.0000 -82.24202 -77.31778 4.92424 2.65714 -77.22995 1151.37813
|
|
2955.0000 -81.30327 -76.79308 4.51019 2.65825 -77.21789 1113.58513
|
|
2960.0000 -81.69694 -76.02615 5.67079 2.79988 -75.67367 1279.91474
|
|
2965.0000 -81.98278 -75.28707 6.69570 2.77279 -75.96909 1181.72194
|
|
2970.0000 -82.96929 -77.72639 5.24291 2.75924 -76.11676 1279.07132
|
|
2975.0000 -83.05748 -77.58698 5.47051 2.59060 -77.95542 1052.60936
|
|
2980.0000 -84.70620 -79.63898 5.06722 2.54509 -78.45163 1057.76799
|
|
2985.0000 -83.63629 -78.62295 5.01334 2.42650 -79.74452 955.68940
|
|
2990.0000 -83.17686 -77.77456 5.40230 2.60000 -77.85289 1109.36806
|
|
2995.0000 -82.49567 -76.94407 5.55160 2.65497 -77.25354 1172.48587
|
|
3000.0000 -81.52252 -77.18937 4.33315 2.66515 -77.14256 1117.93673
|
|
FREEZING PROCESS: loop number 13 T-loop= 1056.0000000000000
|
|
main_MD> interactions number 13 at Temperature= 1056.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.55395 0.87008 0.00553
|
|
force_rgl> df(natom) -2.12051 -0.59112 0.58730
|
|
3005.0000 -81.91754 -76.40923 5.50831 2.66967 -77.09330 1118.13865
|
|
3010.0000 -82.06980 -77.47986 4.58994 2.69814 -76.78291 1152.18234
|
|
3015.0000 -83.43148 -76.96760 6.46388 2.74958 -76.22207 1238.21439
|
|
3020.0000 -82.38761 -77.26944 5.11817 2.68098 -76.97002 1154.84010
|
|
3025.0000 -82.07923 -76.92673 5.15250 2.66898 -77.10090 1118.42883
|
|
3030.0000 -81.06124 -75.67695 5.38429 2.69443 -76.82342 1134.25473
|
|
3035.0000 -82.33825 -77.55904 4.77921 2.71157 -76.63648 1117.68534
|
|
3040.0000 -83.04364 -77.15172 5.89192 2.64933 -77.31510 1042.18523
|
|
3045.0000 -81.67068 -76.45378 5.21690 2.64075 -77.40864 1107.60236
|
|
3050.0000 -83.42622 -79.15438 4.27185 2.57848 -78.08755 1032.39572
|
|
3055.0000 -82.00008 -77.80600 4.19408 2.60177 -77.83357 1036.13074
|
|
3060.0000 -82.58894 -76.75479 5.83415 2.67325 -77.05434 1187.10664
|
|
3065.0000 -83.68182 -78.13374 5.54808 2.69080 -76.86295 1123.31514
|
|
3070.0000 -84.53430 -79.39959 5.13470 2.50688 -78.86818 1017.79162
|
|
3075.0000 -84.34356 -79.96173 4.38183 2.41940 -79.82190 940.68519
|
|
3080.0000 -83.94073 -79.98730 3.95343 2.44030 -79.59403 956.11202
|
|
3085.0000 -83.26861 -78.93702 4.33159 2.54870 -78.41228 1057.18162
|
|
3090.0000 -82.58153 -77.64328 4.93825 2.52928 -78.62396 1011.85723
|
|
3095.0000 -84.26851 -78.83199 5.43652 2.62772 -77.55069 1120.37009
|
|
3100.0000 -84.10044 -79.14920 4.95124 2.53896 -78.51837 1036.11848
|
|
3105.0000 -82.56133 -78.35848 4.20285 2.54329 -78.47122 982.55209
|
|
3110.0000 -80.93808 -75.40869 5.52939 2.70072 -76.75480 1181.01473
|
|
3115.0000 -82.87063 -77.62121 5.24942 2.67034 -77.08602 1182.17507
|
|
3120.0000 -83.38971 -78.83882 4.55088 2.53986 -78.50864 1020.12555
|
|
3125.0000 -82.18695 -76.36342 5.82354 2.60054 -77.84705 1096.05736
|
|
3130.0000 -81.35503 -76.32267 5.03236 2.69431 -76.82469 1113.80025
|
|
3135.0000 -83.51920 -78.74777 4.77143 2.68620 -76.91314 1132.69562
|
|
3140.0000 -83.29359 -78.60874 4.68484 2.51633 -78.76511 1007.64230
|
|
3145.0000 -82.86456 -76.63647 6.22809 2.61496 -77.68980 1074.36749
|
|
3150.0000 -83.47604 -78.12746 5.34858 2.58827 -77.98078 1081.39704
|
|
3155.0000 -83.28104 -78.03242 5.24862 2.60801 -77.76555 1090.57558
|
|
3160.0000 -82.36451 -76.67559 5.68892 2.60604 -77.78710 1066.07480
|
|
3165.0000 -83.02175 -78.52774 4.49401 2.58728 -77.99158 1126.58399
|
|
3170.0000 -83.55893 -76.84350 6.71543 2.57755 -78.09774 1050.85579
|
|
3175.0000 -82.38444 -77.15074 5.23370 2.71334 -76.61716 1167.33776
|
|
3180.0000 -82.11809 -77.59282 4.52527 2.65770 -77.22381 1182.86268
|
|
3185.0000 -82.92777 -78.11971 4.80806 2.58151 -78.05448 1077.70380
|
|
3190.0000 -83.94965 -79.14780 4.80185 2.49685 -78.97752 984.47332
|
|
3195.0000 -83.78575 -79.04022 4.74553 2.53477 -78.56408 1033.53402
|
|
3200.0000 -82.58601 -77.52649 5.05952 2.60645 -77.78263 1056.18624
|
|
3205.0000 -83.16737 -78.97823 4.18914 2.61559 -77.68295 1108.33188
|
|
3210.0000 -83.38870 -78.40522 4.98347 2.46733 -79.29939 958.03874
|
|
3215.0000 -82.45190 -76.50957 5.94232 2.62786 -77.54916 1063.52403
|
|
3220.0000 -83.56130 -77.02797 6.53332 2.72294 -76.51256 1210.76004
|
|
3225.0000 -81.52265 -75.74561 5.77704 2.74970 -76.22078 1190.87731
|
|
3230.0000 -82.17707 -77.08075 5.09633 2.73850 -76.34286 1187.88463
|
|
3235.0000 -80.69638 -76.36960 4.32678 2.74751 -76.24464 1211.16882
|
|
3240.0000 -83.16640 -77.86406 5.30234 2.71415 -76.60837 1202.88467
|
|
3245.0000 -83.46728 -77.92003 5.54725 2.59497 -77.90774 1100.82588
|
|
3250.0000 -83.56489 -78.53783 5.02706 2.53016 -78.61439 1022.80950
|
|
FREEZING PROCESS: loop number 14 T-loop= 1031.0000000000000
|
|
main_MD> interactions number 14 at Temperature= 1031.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.65319 2.82557 -2.25573
|
|
force_rgl> df(natom) -1.73289 1.90289 -1.98438
|
|
3255.0000 -82.34695 -76.53363 5.81332 2.61927 -77.64287 1109.20104
|
|
3260.0000 -82.14003 -77.00705 5.13298 2.67947 -76.98646 1169.73943
|
|
3265.0000 -82.39227 -78.22666 4.16561 2.62519 -77.57826 1076.03857
|
|
3270.0000 -82.58685 -78.25274 4.33411 2.59579 -77.89883 1059.39226
|
|
3275.0000 -84.36443 -80.46739 3.89704 2.48158 -79.14401 1004.27707
|
|
3280.0000 -82.62155 -77.17100 5.45055 2.49337 -79.01552 978.43314
|
|
3285.0000 -82.88151 -77.84192 5.03959 2.62847 -77.54251 1107.57799
|
|
3290.0000 -83.58088 -78.05063 5.53025 2.54336 -78.47042 1055.01914
|
|
3295.0000 -82.80421 -78.43620 4.36801 2.52966 -78.61984 998.42352
|
|
3300.0000 -83.92787 -78.92413 5.00374 2.50197 -78.92175 998.18798
|
|
3305.0000 -83.97650 -78.74992 5.22658 2.49318 -79.01757 1023.50809
|
|
3310.0000 -83.66444 -78.85871 4.80573 2.48219 -79.13741 994.61575
|
|
3315.0000 -82.70053 -77.26934 5.43120 2.55140 -78.38281 1061.65012
|
|
3320.0000 -83.38968 -78.96660 4.42308 2.51350 -78.79601 979.42751
|
|
3325.0000 -82.67730 -78.09635 4.58094 2.53407 -78.57174 1017.07944
|
|
3330.0000 -83.56409 -78.53226 5.03183 2.56057 -78.28282 1052.63565
|
|
3335.0000 -83.74958 -79.25895 4.49063 2.44525 -79.54014 938.38423
|
|
3340.0000 -84.62514 -80.45639 4.16876 2.41744 -79.84333 923.82399
|
|
3345.0000 -84.47270 -79.93608 4.53662 2.45992 -79.38014 990.47555
|
|
3350.0000 -83.78689 -79.93065 3.85624 2.43284 -79.67543 939.74359
|
|
3355.0000 -85.21846 -81.15796 4.06049 2.40145 -80.01766 903.66324
|
|
3360.0000 -84.12085 -79.47999 4.64086 2.43169 -79.68798 965.86953
|
|
3365.0000 -83.76720 -78.84544 4.92176 2.54042 -78.50245 1025.88312
|
|
3370.0000 -84.13774 -78.70465 5.43309 2.48617 -79.09402 980.59750
|
|
3375.0000 -82.17417 -77.28837 4.88579 2.60578 -77.78992 1097.38460
|
|
3380.0000 -82.35405 -78.01980 4.33425 2.54907 -78.40820 998.62445
|
|
3385.0000 -83.52015 -79.12498 4.39517 2.53424 -78.56988 1029.86310
|
|
3390.0000 -82.22453 -77.92994 4.29460 2.60792 -77.76652 1075.80696
|
|
3395.0000 -82.25217 -78.17295 4.07922 2.58943 -77.96813 1081.93245
|
|
3400.0000 -83.70187 -78.58405 5.11782 2.59894 -77.86444 1077.27893
|
|
3405.0000 -85.11354 -79.78465 5.32890 2.52289 -78.69357 1035.24880
|
|
3410.0000 -83.45124 -78.21283 5.23840 2.54325 -78.47160 1006.66132
|
|
3415.0000 -83.92518 -79.39444 4.53074 2.53212 -78.59300 982.76879
|
|
3420.0000 -84.80781 -80.46860 4.33921 2.47622 -79.20241 1005.32160
|
|
3425.0000 -81.84019 -77.47475 4.36544 2.47226 -79.24559 1021.15260
|
|
3430.0000 -82.16446 -76.79934 5.36511 2.65076 -77.29949 1138.94053
|
|
3435.0000 -83.68686 -77.67430 6.01256 2.64235 -77.39123 1141.94158
|
|
3440.0000 -82.45724 -78.19264 4.26460 2.62035 -77.63100 1121.66645
|
|
3445.0000 -83.77905 -78.23730 5.54175 2.58374 -78.03020 1060.90478
|
|
3450.0000 -82.14086 -77.12718 5.01368 2.57563 -78.11862 1052.59203
|
|
3455.0000 -83.93139 -79.58932 4.34207 2.53155 -78.59924 978.18123
|
|
3460.0000 -84.17823 -79.54696 4.63127 2.48007 -79.16047 999.02519
|
|
3465.0000 -84.02681 -78.46318 5.56362 2.46710 -79.30190 966.03334
|
|
3470.0000 -84.09558 -78.03482 6.06076 2.59345 -77.92432 1050.91471
|
|
3475.0000 -83.27301 -79.53722 3.73579 2.56307 -78.25554 1029.56976
|
|
3480.0000 -82.10395 -78.00496 4.09899 2.49317 -79.01761 941.21849
|
|
3485.0000 -82.59696 -76.73729 5.85967 2.62550 -77.57492 1057.42927
|
|
3490.0000 -81.83041 -76.27828 5.55213 2.75733 -76.13762 1221.19449
|
|
3495.0000 -82.71402 -77.30904 5.40498 2.65260 -77.27942 1091.19874
|
|
3500.0000 -83.70840 -78.15727 5.55113 2.63420 -77.48003 1157.57729
|
|
FREEZING PROCESS: loop number 15 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 15 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.48611 -0.41741 0.64019
|
|
force_rgl> df(natom) -1.78949 2.22545 0.73330
|
|
3505.0000 -84.48719 -79.25083 5.23637 2.51012 -78.83289 1016.28126
|
|
3510.0000 -82.65208 -78.07418 4.57791 2.54617 -78.43981 1018.06889
|
|
3515.0000 -83.82587 -78.97798 4.84789 2.53796 -78.52930 1083.21588
|
|
3520.0000 -84.90822 -80.97810 3.93012 2.37741 -80.27979 919.05422
|
|
3525.0000 -83.20559 -77.00500 6.20059 2.57045 -78.17511 1079.62487
|
|
3530.0000 -82.15616 -77.53506 4.62110 2.61918 -77.64378 1041.21726
|
|
3535.0000 -82.74677 -77.95464 4.79213 2.61274 -77.71402 1091.99924
|
|
3540.0000 -84.84559 -80.14521 4.70038 2.47340 -79.23319 937.19602
|
|
3545.0000 -82.94153 -78.60995 4.33158 2.39357 -80.10361 861.40479
|
|
3550.0000 -84.16501 -79.71832 4.44669 2.47656 -79.19875 1014.40451
|
|
3555.0000 -83.15716 -78.61159 4.54556 2.48046 -79.15623 961.11481
|
|
3560.0000 -84.48649 -80.33156 4.15493 2.47200 -79.24849 967.48308
|
|
3565.0000 -84.83383 -79.44659 5.38725 2.48218 -79.13747 998.52272
|
|
3570.0000 -83.56860 -79.77219 3.79640 2.41008 -79.92354 931.70631
|
|
3575.0000 -84.77669 -80.32175 4.45494 2.42291 -79.78367 926.07049
|
|
3580.0000 -84.76266 -79.52108 5.24158 2.40865 -79.93921 911.15559
|
|
3585.0000 -84.50257 -79.18763 5.31494 2.34237 -80.66182 867.64443
|
|
3590.0000 -83.38221 -78.54971 4.83249 2.52656 -78.65362 1010.41096
|
|
3595.0000 -84.32623 -79.65022 4.67601 2.54334 -78.47067 1033.75179
|
|
3600.0000 -83.67641 -79.60921 4.06720 2.42403 -79.77148 906.32785
|
|
3605.0000 -84.93036 -80.58145 4.34891 2.39372 -80.10189 882.65172
|
|
3610.0000 -82.93878 -78.25201 4.68677 2.46801 -79.29202 943.88735
|
|
3615.0000 -82.85254 -77.11371 5.73883 2.57697 -78.10398 1045.96725
|
|
3620.0000 -81.60107 -76.53430 5.06677 2.67589 -77.02551 1139.53934
|
|
3625.0000 -82.24931 -77.76570 4.48362 2.67859 -76.99604 1167.39770
|
|
3630.0000 -83.95062 -79.62438 4.32623 2.47245 -79.24356 931.20370
|
|
3635.0000 -84.44368 -81.21318 3.23050 2.36413 -80.42455 891.72221
|
|
3640.0000 -84.84526 -81.66430 3.18096 2.27395 -81.40781 795.80198
|
|
3645.0000 -83.78900 -78.83702 4.95197 2.39618 -80.07506 876.55889
|
|
3650.0000 -83.62317 -80.17775 3.44543 2.45304 -79.45517 921.51427
|
|
3655.0000 -82.93101 -78.53501 4.39600 2.44813 -79.50870 925.33067
|
|
3660.0000 -83.00869 -79.43603 3.57266 2.52308 -78.69152 1060.92120
|
|
3665.0000 -83.77328 -79.86930 3.90398 2.44297 -79.56494 926.05953
|
|
3670.0000 -84.30822 -78.33190 5.97632 2.51368 -78.79406 1058.63507
|
|
3675.0000 -83.11267 -78.71015 4.40251 2.54977 -78.40051 1034.21152
|
|
3680.0000 -84.67939 -79.01593 5.66346 2.51879 -78.73831 1031.62921
|
|
3685.0000 -81.71022 -76.38187 5.32835 2.55868 -78.30342 1057.82402
|
|
3690.0000 -84.16046 -79.01298 5.14748 2.66821 -77.10926 1176.31231
|
|
3695.0000 -84.89814 -79.90320 4.99494 2.51813 -78.74552 1001.92329
|
|
3700.0000 -84.25048 -79.68286 4.56762 2.47555 -79.20978 985.94952
|
|
3705.0000 -83.38526 -77.79292 5.59234 2.57546 -78.12043 993.77428
|
|
3710.0000 -84.52621 -80.60372 3.92250 2.46306 -79.34598 993.06951
|
|
3715.0000 -84.84540 -80.93716 3.90824 2.32245 -80.87900 838.67682
|
|
3720.0000 -84.80408 -80.62759 4.17649 2.39307 -80.10900 942.99936
|
|
3725.0000 -84.61699 -80.82144 3.79554 2.35139 -80.56348 886.77788
|
|
3730.0000 -82.59691 -78.09962 4.49729 2.50714 -78.86538 1007.96192
|
|
3735.0000 -82.66609 -77.89547 4.77063 2.62215 -77.61139 1115.25090
|
|
3740.0000 -82.36479 -78.68388 3.68091 2.56983 -78.18185 1050.67476
|
|
3745.0000 -84.33344 -79.76884 4.56460 2.50970 -78.83742 1005.48751
|
|
3750.0000 -82.79858 -77.86763 4.93095 2.54061 -78.50039 1045.27231
|
|
FREEZING PROCESS: loop number 16 T-loop= 981.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 981.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.76069 0.95939 -0.13394
|
|
force_rgl> df(natom) 5.18396 -4.56900 -3.41977
|
|
3755.0000 -83.18837 -77.62113 5.56725 2.58736 -77.99073 1082.40891
|
|
3760.0000 -81.98437 -77.60790 4.37647 2.61351 -77.70566 1095.14290
|
|
3765.0000 -83.10582 -78.28713 4.81869 2.59587 -77.89799 1034.56149
|
|
3770.0000 -82.32087 -77.20298 5.11789 2.63164 -77.50790 1069.74966
|
|
3775.0000 -82.92991 -78.54570 4.38421 2.54919 -78.40689 1001.07141
|
|
3780.0000 -84.11718 -79.01475 5.10243 2.54647 -78.43658 1052.49741
|
|
3785.0000 -82.59186 -77.73952 4.85234 2.51130 -78.82004 990.91719
|
|
3790.0000 -83.61045 -77.68084 5.92962 2.58528 -78.01344 1082.26728
|
|
3795.0000 -84.48014 -78.67957 5.80056 2.55095 -78.38768 1034.59710
|
|
3800.0000 -82.32170 -77.71096 4.61074 2.51501 -78.77951 996.64184
|
|
3805.0000 -81.57187 -77.09662 4.47525 2.64133 -77.40234 1072.25005
|
|
3810.0000 -83.99439 -78.40773 5.58666 2.60416 -77.80759 1137.37854
|
|
3815.0000 -83.74832 -79.82757 3.92075 2.48243 -79.13475 1027.77345
|
|
3820.0000 -84.85944 -80.15414 4.70530 2.36134 -80.45493 885.06683
|
|
3825.0000 -82.88876 -78.32989 4.55887 2.49459 -79.00219 997.88252
|
|
3830.0000 -83.73130 -79.72708 4.00422 2.55050 -78.39265 1014.50428
|
|
3835.0000 -84.10970 -79.52038 4.58932 2.41870 -79.82962 917.89514
|
|
3840.0000 -83.23430 -78.73102 4.50328 2.51876 -78.73865 966.42993
|
|
3845.0000 -84.06727 -79.18755 4.87973 2.51766 -78.75069 1028.71367
|
|
3850.0000 -83.55686 -79.33584 4.22102 2.47054 -79.26439 939.52583
|
|
3855.0000 -84.47166 -79.81485 4.65681 2.38965 -80.14629 894.94801
|
|
3860.0000 -82.89898 -79.15917 3.73981 2.47948 -79.16697 949.07027
|
|
3865.0000 -84.10313 -79.71828 4.38485 2.39428 -80.09580 891.56187
|
|
3870.0000 -85.25964 -79.08200 6.17764 2.46552 -79.31912 975.65911
|
|
3875.0000 -83.40883 -79.14092 4.26791 2.42661 -79.74334 939.48474
|
|
3880.0000 -83.62678 -79.10628 4.52050 2.45668 -79.41550 964.81210
|
|
3885.0000 -84.59640 -79.66960 4.92680 2.43459 -79.65632 950.50124
|
|
3890.0000 -84.35206 -79.27572 5.07634 2.44828 -79.50708 965.61139
|
|
3895.0000 -82.43536 -76.69001 5.74536 2.57762 -78.09689 1101.54049
|
|
3900.0000 -82.44900 -77.96892 4.48007 2.60408 -77.80849 1060.28420
|
|
3905.0000 -82.71710 -78.74540 3.97170 2.57966 -78.07467 1011.86468
|
|
3910.0000 -83.09141 -79.47891 3.61251 2.49858 -78.95872 940.38175
|
|
3915.0000 -83.12011 -77.82020 5.29991 2.52130 -78.71093 991.09364
|
|
3920.0000 -81.30051 -77.13886 4.16164 2.66950 -77.09521 1099.49183
|
|
3925.0000 -82.69338 -77.66614 5.02725 2.65014 -77.30630 1084.89232
|
|
3930.0000 -82.23647 -77.81868 4.41779 2.56855 -78.19578 1071.84604
|
|
3935.0000 -82.68014 -78.80613 3.87401 2.50979 -78.83645 998.75225
|
|
3940.0000 -82.31499 -78.89166 3.42333 2.46009 -79.37828 923.75204
|
|
3945.0000 -84.65141 -80.35824 4.29317 2.45209 -79.46553 918.70121
|
|
3950.0000 -83.05884 -79.13209 3.92676 2.39394 -80.09951 881.59656
|
|
3955.0000 -84.18897 -79.49487 4.69410 2.44099 -79.58655 967.43136
|
|
3960.0000 -82.86182 -78.11547 4.74635 2.48251 -79.13390 1034.40736
|
|
3965.0000 -82.85353 -78.06918 4.78434 2.54999 -78.39818 1048.37703
|
|
3970.0000 -84.22905 -79.34472 4.88432 2.48090 -79.15144 1004.78159
|
|
3975.0000 -82.55794 -78.83802 3.71992 2.48459 -79.11115 974.49273
|
|
3980.0000 -85.90795 -80.69173 5.21622 2.43600 -79.64099 945.49489
|
|
3985.0000 -85.42822 -80.66529 4.76293 2.35910 -80.47934 892.06233
|
|
3990.0000 -83.36247 -79.48262 3.87985 2.32493 -80.85197 831.20545
|
|
3995.0000 -84.06458 -80.07133 3.99326 2.43114 -79.69390 914.57204
|
|
4000.0000 -83.44655 -78.49455 4.95200 2.45989 -79.38051 937.85325
|
|
FREEZING PROCESS: loop number 17 T-loop= 956.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 956.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.31407 4.18039 0.21507
|
|
force_rgl> df(natom) 1.41002 1.71358 1.18881
|
|
4005.0000 -82.58215 -78.03910 4.54305 2.55676 -78.32433 980.26416
|
|
4010.0000 -83.74470 -78.96831 4.77638 2.48578 -79.09824 958.68811
|
|
4015.0000 -84.30056 -79.74225 4.55831 2.38825 -80.16153 889.51741
|
|
4020.0000 -82.81958 -78.65361 4.16597 2.40984 -79.92622 917.66275
|
|
4025.0000 -82.80170 -77.71471 5.08699 2.58240 -78.04479 1057.63744
|
|
4030.0000 -84.05883 -79.36846 4.69037 2.51609 -78.76773 980.65288
|
|
4035.0000 -83.24192 -78.88878 4.35314 2.49270 -79.02277 967.08982
|
|
4040.0000 -83.46734 -80.18037 3.28697 2.47327 -79.23464 933.40941
|
|
4045.0000 -83.35748 -78.51878 4.83871 2.44966 -79.49199 928.47104
|
|
4050.0000 -82.22607 -77.45369 4.77239 2.54154 -78.49028 1048.39905
|
|
4055.0000 -83.13259 -78.73539 4.39720 2.57127 -78.16616 1078.75629
|
|
4060.0000 -83.71329 -78.43556 5.27772 2.47235 -79.24467 958.07349
|
|
4065.0000 -84.21557 -79.46144 4.75413 2.48069 -79.15374 1004.07288
|
|
4070.0000 -82.83870 -78.52195 4.31675 2.47990 -79.16233 944.07843
|
|
4075.0000 -84.35544 -80.61353 3.74191 2.49040 -79.04790 1026.58211
|
|
4080.0000 -83.19806 -78.73346 4.46460 2.39557 -80.08180 856.40524
|
|
4085.0000 -84.18747 -79.18806 4.99942 2.52755 -78.64287 1033.38594
|
|
4090.0000 -83.37516 -78.69182 4.68334 2.50125 -78.92955 1005.07485
|
|
4095.0000 -82.73669 -78.24160 4.49509 2.53090 -78.60627 938.58226
|
|
4100.0000 -82.75653 -78.38020 4.37634 2.60130 -77.83877 1086.33397
|
|
4105.0000 -84.46585 -78.46885 5.99700 2.53983 -78.50890 1083.55416
|
|
4110.0000 -83.34445 -78.41463 4.92982 2.56703 -78.21239 1042.81840
|
|
4115.0000 -83.56927 -78.50578 5.06349 2.55363 -78.35844 1028.10188
|
|
4120.0000 -84.09580 -79.30389 4.79191 2.49560 -78.99113 1008.89580
|
|
4125.0000 -82.76423 -78.45781 4.30642 2.52596 -78.66019 1059.54334
|
|
4130.0000 -84.47541 -78.85819 5.61722 2.47676 -79.19655 998.95904
|
|
4135.0000 -81.88965 -77.69653 4.19313 2.54277 -78.47687 1056.56849
|
|
4140.0000 -83.82521 -79.90484 3.92036 2.60175 -77.83384 1067.33856
|
|
4145.0000 -84.57536 -79.05142 5.52393 2.41761 -79.84145 923.84528
|
|
4150.0000 -83.36979 -79.40310 3.96670 2.49981 -78.94523 965.73880
|
|
4155.0000 -84.48919 -79.62572 4.86347 2.45407 -79.44399 949.28839
|
|
4160.0000 -83.76311 -79.73234 4.03078 2.41846 -79.83217 949.36282
|
|
4165.0000 -83.26330 -78.98214 4.28116 2.41241 -79.89818 918.05910
|
|
4170.0000 -83.93663 -78.44153 5.49510 2.53371 -78.57561 1085.01021
|
|
4175.0000 -84.14100 -79.61832 4.52268 2.47464 -79.21971 1004.14248
|
|
4180.0000 -82.78296 -78.15097 4.63199 2.52606 -78.65911 1013.35408
|
|
4185.0000 -84.00590 -80.67413 3.33177 2.45430 -79.44148 961.36500
|
|
4190.0000 -83.33224 -78.27848 5.05375 2.41122 -79.91117 899.31344
|
|
4195.0000 -82.71773 -76.85621 5.86152 2.63018 -77.52385 1069.26008
|
|
4200.0000 -83.24914 -78.81981 4.42933 2.54537 -78.44850 1012.84383
|
|
4205.0000 -84.75213 -79.72337 5.02876 2.40293 -80.00148 911.20738
|
|
4210.0000 -84.31460 -79.80935 4.50525 2.41782 -79.83913 905.97356
|
|
4215.0000 -83.91807 -80.40349 3.51457 2.35156 -80.56164 850.56366
|
|
4220.0000 -83.67655 -79.29728 4.37927 2.44398 -79.55392 991.04005
|
|
4225.0000 -83.09145 -78.32629 4.76516 2.51326 -78.79863 981.46143
|
|
4230.0000 -83.93523 -79.55157 4.38366 2.45051 -79.48277 960.86205
|
|
4235.0000 -83.97718 -79.61424 4.36294 2.41901 -79.82621 914.54158
|
|
4240.0000 -84.80222 -80.01441 4.78781 2.35080 -80.56991 869.33614
|
|
4245.0000 -82.26499 -78.02037 4.24462 2.51192 -78.81322 966.31614
|
|
4250.0000 -84.51495 -80.26251 4.25244 2.54880 -78.41111 982.35331
|
|
FREEZING PROCESS: loop number 18 T-loop= 931.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 931.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.09086 1.20861 1.34454
|
|
force_rgl> df(natom) -3.59840 -2.11574 1.31341
|
|
4255.0000 -82.85276 -78.93847 3.91429 2.44157 -79.58027 914.99044
|
|
4260.0000 -83.90151 -79.78382 4.11769 2.47112 -79.25801 923.66453
|
|
4265.0000 -83.69208 -79.23777 4.45431 2.45695 -79.41255 975.88825
|
|
4270.0000 -82.41045 -78.04655 4.36389 2.48993 -79.05298 930.59714
|
|
4275.0000 -85.15615 -80.10266 5.05349 2.41372 -79.88386 915.52293
|
|
4280.0000 -85.44235 -81.12532 4.31703 2.31238 -80.98880 850.09746
|
|
4285.0000 -84.34629 -80.75668 3.58962 2.30336 -81.08714 844.95911
|
|
4290.0000 -84.89027 -81.45406 3.43621 2.27005 -81.45027 792.30899
|
|
4295.0000 -83.58188 -78.98895 4.59293 2.40953 -79.92953 912.47776
|
|
4300.0000 -83.35250 -78.66169 4.69081 2.48723 -79.08238 992.26775
|
|
4305.0000 -81.54569 -77.13829 4.40740 2.61005 -77.74332 1122.62722
|
|
4310.0000 -82.62284 -77.55546 5.06738 2.69779 -76.78672 1139.22469
|
|
4315.0000 -83.68949 -79.78200 3.90749 2.51194 -78.81296 993.75990
|
|
4320.0000 -84.21538 -80.63446 3.58092 2.39181 -80.12278 904.98427
|
|
4325.0000 -82.90788 -79.01491 3.89297 2.46482 -79.32675 934.09961
|
|
4330.0000 -84.07007 -79.55954 4.51053 2.48548 -79.10154 991.48089
|
|
4335.0000 -83.27672 -78.49281 4.78391 2.46720 -79.30083 911.87508
|
|
4340.0000 -84.58128 -79.58090 5.00038 2.52404 -78.68106 989.69358
|
|
4345.0000 -85.09408 -80.15211 4.94197 2.35916 -80.47874 879.64996
|
|
4350.0000 -82.13419 -77.62975 4.50444 2.51312 -78.80017 960.72883
|
|
4355.0000 -82.43502 -76.05896 6.37606 2.62247 -77.60790 1099.03083
|
|
4360.0000 -82.97925 -78.07944 4.89981 2.67871 -76.99476 1122.59983
|
|
4365.0000 -83.04182 -77.65329 5.38853 2.63528 -77.46824 1060.12676
|
|
4370.0000 -83.51051 -79.16819 4.34232 2.52791 -78.63889 1011.91541
|
|
4375.0000 -84.21762 -81.10235 3.11527 2.42576 -79.75264 939.38295
|
|
4380.0000 -84.98397 -80.68762 4.29634 2.31753 -80.93259 844.55943
|
|
4385.0000 -85.58459 -80.81435 4.77024 2.26798 -81.47284 833.19509
|
|
4390.0000 -83.73114 -80.24820 3.48294 2.35318 -80.54391 885.27898
|
|
4395.0000 -83.31759 -78.18030 5.13729 2.47433 -79.22302 972.59232
|
|
4400.0000 -84.09892 -78.54823 5.55069 2.54841 -78.41542 1047.45482
|
|
4405.0000 -84.30776 -79.85076 4.45700 2.49358 -79.01314 980.95789
|
|
4410.0000 -82.37671 -78.34147 4.03524 2.47961 -79.16549 1006.28037
|
|
4415.0000 -83.97562 -79.45124 4.52438 2.47342 -79.23299 971.93187
|
|
4420.0000 -83.77832 -79.75147 4.02685 2.42103 -79.80417 857.30317
|
|
4425.0000 -84.30376 -79.05035 5.25341 2.44091 -79.58745 955.08227
|
|
4430.0000 -84.17696 -79.25390 4.92306 2.41483 -79.87175 901.42730
|
|
4435.0000 -85.18862 -81.46217 3.72645 2.33479 -80.74447 874.10930
|
|
4440.0000 -84.57366 -81.53633 3.03734 2.28857 -81.24840 822.21738
|
|
4445.0000 -85.07400 -81.92121 3.15279 2.26169 -81.54139 830.47397
|
|
4450.0000 -84.79399 -80.74005 4.05394 2.24589 -81.71366 799.53610
|
|
4455.0000 -85.88393 -81.22322 4.66071 2.32375 -80.86483 822.11712
|
|
4460.0000 -85.14143 -81.51355 3.62788 2.25300 -81.63616 783.20742
|
|
4465.0000 -84.30992 -80.91302 3.39691 2.36263 -80.44092 821.12751
|
|
4470.0000 -84.73875 -81.35547 3.38328 2.29435 -81.18539 806.96005
|
|
4475.0000 -85.42991 -80.71010 4.71981 2.27626 -81.38261 817.53817
|
|
4480.0000 -84.33757 -79.02384 5.31373 2.44014 -79.59586 1000.39036
|
|
4485.0000 -84.88458 -81.46639 3.41819 2.42994 -79.70704 919.98929
|
|
4490.0000 -84.74795 -81.02523 3.72272 2.30300 -81.09101 816.08895
|
|
4495.0000 -84.91202 -81.35695 3.55507 2.28643 -81.27173 820.59968
|
|
4500.0000 -84.95052 -81.14287 3.80764 2.34321 -80.65263 891.58070
|
|
FREEZING PROCESS: loop number 19 T-loop= 906.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.78982 4.55804 -1.01870
|
|
force_rgl> df(natom) 2.36796 -1.90598 0.61226
|
|
4505.0000 -84.98725 -79.87478 5.11247 2.39357 -80.10357 915.45782
|
|
4510.0000 -85.34065 -80.97526 4.36540 2.38359 -80.21242 913.25088
|
|
4515.0000 -85.03381 -82.02249 3.01132 2.29535 -81.17443 844.43058
|
|
4520.0000 -85.03506 -80.60197 4.43308 2.25653 -81.59762 773.00031
|
|
4525.0000 -84.94935 -80.58908 4.36027 2.36370 -80.42927 881.14663
|
|
4530.0000 -84.71500 -79.38715 5.32786 2.42660 -79.74348 939.88804
|
|
4535.0000 -83.94077 -78.37025 5.57052 2.50066 -78.93599 979.35355
|
|
4540.0000 -83.93319 -79.65651 4.27667 2.48894 -79.06380 1013.74189
|
|
4545.0000 -83.83786 -78.84321 4.99465 2.47491 -79.21670 975.46494
|
|
4550.0000 -84.43841 -79.90428 4.53413 2.40892 -79.93617 950.37452
|
|
4555.0000 -83.60745 -80.28816 3.31929 2.40024 -80.03088 884.42068
|
|
4560.0000 -85.87758 -81.90767 3.96991 2.32000 -80.90570 856.55141
|
|
4565.0000 -84.76794 -81.75131 3.01663 2.29114 -81.22034 817.18584
|
|
4570.0000 -84.44655 -80.40546 4.04109 2.35730 -80.49898 864.53344
|
|
4575.0000 -84.96020 -81.89477 3.06543 2.31458 -80.96481 843.33590
|
|
4580.0000 -84.55010 -80.62490 3.92520 2.27790 -81.36474 828.27549
|
|
4585.0000 -83.95801 -80.28205 3.67596 2.40634 -79.96429 923.06511
|
|
4590.0000 -84.24850 -79.84776 4.40074 2.37352 -80.32214 883.42851
|
|
4595.0000 -85.03690 -81.64158 3.39532 2.34934 -80.58580 860.92384
|
|
4600.0000 -84.96213 -80.79419 4.16794 2.28179 -81.32229 782.38099
|
|
4605.0000 -84.14707 -80.11823 4.02884 2.31598 -80.94946 810.30592
|
|
4610.0000 -84.13797 -80.41944 3.71853 2.39591 -80.07811 896.71663
|
|
4615.0000 -84.62797 -81.37926 3.24871 2.34364 -80.64796 860.04768
|
|
4620.0000 -85.20084 -81.38654 3.81430 2.25044 -81.66403 750.76022
|
|
4625.0000 -85.11464 -81.29892 3.81572 2.30977 -81.01722 831.99043
|
|
4630.0000 -84.17714 -79.65526 4.52188 2.30305 -81.09053 836.14602
|
|
4635.0000 -85.19182 -81.40987 3.78195 2.37767 -80.27693 915.71544
|
|
4640.0000 -84.92552 -81.20509 3.72043 2.30984 -81.01642 836.40534
|
|
4645.0000 -85.63670 -81.55402 4.08268 2.31254 -80.98703 841.56596
|
|
4650.0000 -85.98135 -81.46969 4.51167 2.25137 -81.65391 771.88120
|
|
4655.0000 -85.47391 -80.67635 4.79756 2.29468 -81.18178 837.18847
|
|
4660.0000 -84.76100 -80.39272 4.36829 2.30935 -81.02175 841.47607
|
|
4665.0000 -83.57168 -79.01141 4.56028 2.40712 -79.95578 946.27469
|
|
4670.0000 -83.36425 -79.43817 3.92608 2.49030 -79.04891 1010.16031
|
|
4675.0000 -83.63757 -80.40499 3.23259 2.41555 -79.86389 895.75849
|
|
4680.0000 -84.47293 -80.36644 4.10650 2.38456 -80.20183 911.64634
|
|
4685.0000 -83.77742 -79.80035 3.97707 2.37999 -80.25160 934.48827
|
|
4690.0000 -83.74824 -79.46657 4.28167 2.35787 -80.49276 850.39028
|
|
4695.0000 -82.99906 -78.32002 4.67904 2.54898 -78.40920 1037.41969
|
|
4700.0000 -84.41508 -80.02961 4.38547 2.36296 -80.43734 900.89286
|
|
4705.0000 -83.33887 -79.21981 4.11907 2.44174 -79.57834 994.84275
|
|
4710.0000 -84.64858 -80.42871 4.21987 2.42615 -79.74837 927.95413
|
|
4715.0000 -84.47611 -80.67077 3.80534 2.30551 -81.06371 844.27094
|
|
4720.0000 -82.96658 -78.90280 4.06378 2.40276 -80.00333 937.00384
|
|
4725.0000 -84.27926 -79.85742 4.42184 2.45449 -79.43941 947.68508
|
|
4730.0000 -84.27028 -80.51764 3.75264 2.33765 -80.71325 870.82910
|
|
4735.0000 -85.72183 -81.19311 4.52872 2.31296 -80.98241 852.91592
|
|
4740.0000 -84.91330 -80.88892 4.02437 2.31035 -81.01085 836.72496
|
|
4745.0000 -85.29008 -81.31944 3.97064 2.30160 -81.10628 816.77357
|
|
4750.0000 -84.78228 -80.00246 4.77982 2.36789 -80.38357 893.53169
|
|
FREEZING PROCESS: loop number 20 T-loop= 881.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 881.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.73692 -4.49219 2.35436
|
|
force_rgl> df(natom) 0.67883 -1.77228 -0.03995
|
|
4755.0000 -83.50034 -79.08286 4.41747 2.45003 -79.48804 955.78569
|
|
4760.0000 -85.28012 -81.30785 3.97227 2.34183 -80.66773 849.54595
|
|
4765.0000 -84.05870 -79.29702 4.76168 2.34595 -80.62272 870.05812
|
|
4770.0000 -84.63238 -80.45555 4.17682 2.48025 -79.15852 1014.44017
|
|
4775.0000 -84.42639 -80.00214 4.42425 2.36469 -80.41841 890.04846
|
|
4780.0000 -85.58491 -82.53245 3.05246 2.28463 -81.29130 822.48134
|
|
4785.0000 -85.16189 -80.97574 4.18614 2.25794 -81.58230 775.01607
|
|
4790.0000 -84.24281 -80.24540 3.99742 2.31740 -80.93403 845.48539
|
|
4795.0000 -84.89886 -80.50038 4.39848 2.41400 -79.88088 896.16153
|
|
4800.0000 -83.53808 -79.32573 4.21235 2.38251 -80.22419 873.26043
|
|
4805.0000 -84.31605 -79.75103 4.56502 2.43432 -79.65933 901.48473
|
|
4810.0000 -83.07129 -78.31264 4.75865 2.50936 -78.84113 957.95144
|
|
4815.0000 -83.50861 -79.30449 4.20412 2.54191 -78.48627 1076.25629
|
|
4820.0000 -85.87343 -80.30138 5.57205 2.41240 -79.89830 929.47901
|
|
4825.0000 -84.52463 -80.68186 3.84277 2.35608 -80.51234 850.85164
|
|
4830.0000 -84.02499 -78.89305 5.13194 2.43623 -79.63849 958.96610
|
|
4835.0000 -84.39640 -80.36910 4.02730 2.38322 -80.21638 890.91790
|
|
4840.0000 -84.67934 -80.51193 4.16741 2.38698 -80.17538 905.61613
|
|
4845.0000 -85.34089 -81.87945 3.46144 2.29619 -81.16527 794.77494
|
|
4850.0000 -83.77850 -79.79757 3.98093 2.32254 -80.87804 836.36086
|
|
4855.0000 -84.41348 -80.69156 3.72192 2.33170 -80.77811 871.56884
|
|
4860.0000 -84.56079 -80.70014 3.86065 2.38009 -80.25057 888.10342
|
|
4865.0000 -83.90372 -81.09036 2.81336 2.31997 -80.90601 844.29895
|
|
4870.0000 -84.60131 -80.47140 4.12990 2.29351 -81.19452 830.90885
|
|
4875.0000 -83.98697 -80.37550 3.61147 2.39981 -80.03554 930.12368
|
|
4880.0000 -84.15014 -79.60679 4.54335 2.42272 -79.78576 931.92887
|
|
4885.0000 -84.40505 -80.66755 3.73751 2.38138 -80.23642 919.14559
|
|
4890.0000 -85.08346 -79.67449 5.40896 2.37505 -80.30544 941.00061
|
|
4895.0000 -84.80608 -79.54941 5.25667 2.48540 -79.10234 1010.44282
|
|
4900.0000 -84.09466 -79.88584 4.20882 2.43863 -79.61230 980.13210
|
|
4905.0000 -85.01394 -80.65985 4.35409 2.37494 -80.30670 887.89091
|
|
4910.0000 -85.52977 -80.77003 4.75974 2.34781 -80.60243 857.27832
|
|
4915.0000 -85.18802 -80.71726 4.47076 2.32521 -80.84890 868.46716
|
|
4920.0000 -85.18842 -81.54404 3.64438 2.26392 -81.51710 768.97152
|
|
4925.0000 -84.62554 -79.91635 4.70919 2.31762 -80.93160 844.17093
|
|
4930.0000 -84.79568 -80.19502 4.60067 2.39784 -80.05703 913.56114
|
|
4935.0000 -85.10107 -80.90207 4.19900 2.36951 -80.36586 859.76425
|
|
4940.0000 -84.34675 -80.29994 4.04680 2.37463 -80.31012 905.45739
|
|
4945.0000 -84.95304 -80.95671 3.99633 2.35663 -80.50633 855.17066
|
|
4950.0000 -85.11537 -81.39199 3.72338 2.36728 -80.39020 910.83449
|
|
4955.0000 -84.29179 -80.75056 3.54123 2.33815 -80.70778 845.89824
|
|
4960.0000 -84.47915 -80.99366 3.48549 2.30080 -81.11501 825.08212
|
|
4965.0000 -84.63644 -80.84820 3.78823 2.30123 -81.11035 824.45797
|
|
4970.0000 -84.81792 -80.00521 4.81272 2.29289 -81.20130 842.58485
|
|
4975.0000 -84.19065 -79.90746 4.28319 2.40443 -79.98517 926.88441
|
|
4980.0000 -84.39039 -80.50788 3.88250 2.41766 -79.84090 917.89023
|
|
4985.0000 -84.67847 -81.75425 2.92422 2.33647 -80.72609 852.54928
|
|
4990.0000 -85.91988 -81.49287 4.42700 2.26012 -81.55854 810.63990
|
|
4995.0000 -84.50611 -80.97822 3.52789 2.32922 -80.80517 837.71266
|
|
5000.0000 -84.34186 -80.19431 4.14755 2.36940 -80.36714 867.50901
|
|
FREEZING PROCESS: loop number 21 T-loop= 856.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 856.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.26882 1.39848 -1.21367
|
|
force_rgl> df(natom) 0.79037 0.02677 -3.25666
|
|
5005.0000 -84.35046 -80.12310 4.22736 2.38038 -80.24737 877.18486
|
|
5010.0000 -84.53036 -80.09447 4.43589 2.40647 -79.96295 945.30633
|
|
5015.0000 -83.95442 -80.26785 3.68657 2.34079 -80.67903 873.54386
|
|
5020.0000 -83.18306 -78.31002 4.87304 2.42984 -79.70811 932.68232
|
|
5025.0000 -83.19299 -78.89156 4.30143 2.53157 -78.59895 996.65103
|
|
5030.0000 -83.90792 -79.94344 3.96448 2.47044 -79.26552 956.14242
|
|
5035.0000 -83.97495 -79.70247 4.27248 2.46008 -79.37839 976.93600
|
|
5040.0000 -84.79375 -81.40310 3.39065 2.36132 -80.45522 892.45804
|
|
5045.0000 -84.89755 -81.00608 3.89147 2.31419 -80.96899 798.28123
|
|
5050.0000 -83.65445 -80.00137 3.65308 2.37640 -80.29077 861.13028
|
|
5055.0000 -83.79592 -80.67495 3.12097 2.38748 -80.17000 907.30844
|
|
5060.0000 -84.96973 -80.19940 4.77033 2.31241 -80.98842 826.53573
|
|
5065.0000 -84.66705 -80.48565 4.18140 2.39236 -80.11680 888.77759
|
|
5070.0000 -85.03507 -80.46445 4.57062 2.35248 -80.55155 873.58809
|
|
5075.0000 -85.15703 -81.96842 3.18861 2.22487 -81.94291 757.41190
|
|
5080.0000 -86.20738 -82.24725 3.96014 2.20214 -82.19073 744.37219
|
|
5085.0000 -84.93002 -81.65932 3.27071 2.20927 -82.11289 717.93107
|
|
5090.0000 -85.67664 -82.52819 3.14845 2.19985 -82.21567 763.37358
|
|
5095.0000 -85.92713 -82.04321 3.88393 2.19349 -82.28495 741.46020
|
|
5100.0000 -85.97244 -81.98585 3.98659 2.23451 -81.83777 777.87938
|
|
5105.0000 -84.03581 -80.15496 3.88085 2.28343 -81.30440 829.71884
|
|
5110.0000 -83.67238 -78.86793 4.80445 2.40152 -80.01692 940.53553
|
|
5115.0000 -84.05719 -80.63326 3.42393 2.47210 -79.24743 971.09554
|
|
5120.0000 -84.75529 -80.75473 4.00056 2.30591 -81.05935 817.72550
|
|
5125.0000 -83.60590 -79.95079 3.65511 2.34346 -80.64989 857.25740
|
|
5130.0000 -83.84249 -79.21124 4.63125 2.44713 -79.51960 941.60791
|
|
5135.0000 -84.28298 -79.95614 4.32684 2.41111 -79.91230 941.48060
|
|
5140.0000 -85.42528 -81.59204 3.83323 2.32528 -80.84815 844.13924
|
|
5145.0000 -85.30555 -80.95009 4.35546 2.27360 -81.41152 816.70191
|
|
5150.0000 -84.36885 -80.83456 3.53429 2.34841 -80.59597 855.08164
|
|
5155.0000 -84.28519 -80.12549 4.15970 2.41378 -79.88324 919.23471
|
|
5160.0000 -84.10473 -79.36442 4.74031 2.43488 -79.65315 938.66613
|
|
5165.0000 -84.24986 -79.57323 4.67663 2.36519 -80.41299 896.05658
|
|
5170.0000 -83.93363 -80.33157 3.60206 2.41782 -79.83921 879.39619
|
|
5175.0000 -84.53116 -80.97425 3.55692 2.29367 -81.19271 868.61822
|
|
5180.0000 -85.40827 -81.21840 4.18988 2.30418 -81.07818 865.58215
|
|
5185.0000 -84.55172 -81.05834 3.49338 2.30608 -81.05746 843.06066
|
|
5190.0000 -85.53348 -81.49124 4.04224 2.29960 -81.12805 855.25716
|
|
5195.0000 -85.68539 -82.36483 3.32056 2.26086 -81.55046 783.01720
|
|
5200.0000 -86.40512 -83.05062 3.35450 2.21295 -82.07284 775.43699
|
|
5205.0000 -85.04430 -81.68652 3.35778 2.23894 -81.78951 823.91988
|
|
5210.0000 -84.82036 -80.52096 4.29941 2.27560 -81.38972 842.69706
|
|
5215.0000 -86.46209 -81.51448 4.94761 2.31829 -80.92436 873.30907
|
|
5220.0000 -86.15359 -81.70183 4.45176 2.24888 -81.68111 830.01182
|
|
5225.0000 -85.48802 -81.39759 4.09043 2.23214 -81.86364 815.65583
|
|
5230.0000 -85.04264 -81.05250 3.99014 2.25182 -81.64904 813.36661
|
|
5235.0000 -85.01170 -81.50053 3.51118 2.27421 -81.40492 822.64398
|
|
5240.0000 -84.54145 -80.13829 4.40316 2.33390 -80.75409 858.64223
|
|
5245.0000 -84.25696 -80.13365 4.12331 2.31125 -81.00107 844.62301
|
|
5250.0000 -84.60144 -81.18357 3.41788 2.39051 -80.13695 930.79394
|
|
FREEZING PROCESS: loop number 22 T-loop= 831.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 831.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.99039 3.42553 0.66429
|
|
force_rgl> df(natom) 1.44855 1.34439 2.72254
|
|
5255.0000 -84.72437 -81.46885 3.25551 2.27140 -81.43556 811.09286
|
|
5260.0000 -84.00486 -79.42399 4.58087 2.36340 -80.43248 881.92017
|
|
5265.0000 -84.40021 -81.14006 3.26015 2.36958 -80.36514 858.68482
|
|
5270.0000 -84.51775 -80.04149 4.47626 2.36237 -80.44368 889.22891
|
|
5275.0000 -85.76106 -82.16220 3.59885 2.25004 -81.66847 782.61579
|
|
5280.0000 -85.64164 -81.76606 3.87557 2.23916 -81.78706 777.83231
|
|
5285.0000 -84.47858 -80.77302 3.70556 2.28197 -81.32034 810.86728
|
|
5290.0000 -84.64289 -80.27042 4.37247 2.33982 -80.68962 887.09040
|
|
5295.0000 -85.22629 -80.81256 4.41373 2.31413 -80.96964 841.66372
|
|
5300.0000 -85.59623 -82.05258 3.54366 2.23682 -81.81257 805.98286
|
|
5305.0000 -85.81226 -82.52509 3.28718 2.19083 -82.31396 771.28276
|
|
5310.0000 -85.46536 -82.02338 3.44197 2.22842 -81.90414 749.96597
|
|
5315.0000 -85.91477 -81.88717 4.02760 2.20535 -82.15571 752.67821
|
|
5320.0000 -85.47522 -80.34957 5.12565 2.28434 -81.29448 801.08633
|
|
5325.0000 -85.25172 -80.64317 4.60856 2.32286 -80.87446 847.97782
|
|
5330.0000 -85.63441 -82.16959 3.46482 2.28681 -81.26754 849.43303
|
|
5335.0000 -86.24408 -81.44319 4.80089 2.25544 -81.60956 812.17886
|
|
5340.0000 -84.74129 -81.11904 3.62226 2.26348 -81.52187 774.26681
|
|
5345.0000 -84.73892 -81.18090 3.55802 2.28701 -81.26540 807.82496
|
|
5350.0000 -85.00201 -81.11768 3.88433 2.31704 -80.93796 821.75998
|
|
5355.0000 -85.24836 -81.61696 3.63140 2.26257 -81.53179 780.12567
|
|
5360.0000 -85.80596 -82.36011 3.44585 2.19265 -82.29412 690.48335
|
|
5365.0000 -85.48549 -81.90023 3.58526 2.18389 -82.38968 708.16814
|
|
5370.0000 -84.48181 -80.66171 3.82010 2.26514 -81.50385 768.89812
|
|
5375.0000 -84.33409 -80.39181 3.94228 2.32106 -80.89413 819.63327
|
|
5380.0000 -85.48387 -80.72030 4.76357 2.32369 -80.86550 856.83227
|
|
5385.0000 -85.84897 -81.13700 4.71196 2.30321 -81.08876 855.42195
|
|
5390.0000 -84.25422 -81.04626 3.20796 2.32919 -80.80545 850.75456
|
|
5395.0000 -84.82124 -80.74816 4.07308 2.35063 -80.57178 860.42747
|
|
5400.0000 -84.86584 -81.15590 3.70993 2.29974 -81.12661 803.39974
|
|
5405.0000 -84.46396 -81.10225 3.36171 2.28303 -81.30879 804.50496
|
|
5410.0000 -85.00847 -80.98025 4.02822 2.32894 -80.80817 846.53556
|
|
5415.0000 -84.81216 -81.00938 3.80278 2.28342 -81.30451 865.11097
|
|
5420.0000 -86.15683 -82.74382 3.41301 2.21697 -82.02899 734.85337
|
|
5425.0000 -85.73122 -81.66355 4.06767 2.22436 -81.94843 776.04658
|
|
5430.0000 -85.20617 -80.86262 4.34355 2.25976 -81.56243 766.53231
|
|
5435.0000 -85.56775 -81.83310 3.73465 2.28103 -81.33056 797.22756
|
|
5440.0000 -85.20035 -81.11765 4.08270 2.23548 -81.82714 756.77609
|
|
5445.0000 -84.01629 -80.53696 3.47933 2.35205 -80.55624 874.60430
|
|
5450.0000 -85.07915 -81.37808 3.70107 2.35537 -80.52007 850.41470
|
|
5455.0000 -84.37135 -80.17510 4.19625 2.35906 -80.47979 881.65055
|
|
5460.0000 -84.49201 -79.77340 4.71861 2.43939 -79.60404 940.73634
|
|
5465.0000 -84.81784 -80.13822 4.67962 2.39968 -80.03699 892.05304
|
|
5470.0000 -82.78081 -78.94383 3.83698 2.37656 -80.28898 907.55903
|
|
5475.0000 -84.11994 -80.45157 3.66836 2.45840 -79.39679 975.02401
|
|
5480.0000 -85.48462 -81.57121 3.91341 2.34380 -80.64620 884.84898
|
|
5485.0000 -85.37561 -81.45537 3.92024 2.21611 -82.03840 752.12476
|
|
5490.0000 -85.57181 -81.80462 3.76719 2.21876 -82.00950 753.23246
|
|
5495.0000 -84.18758 -80.82217 3.36541 2.33173 -80.77776 822.47253
|
|
5500.0000 -85.33714 -81.01534 4.32180 2.34878 -80.59193 854.60549
|
|
FREEZING PROCESS: loop number 23 T-loop= 806.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31530 -1.18356 -0.43390
|
|
force_rgl> df(natom) 1.19844 0.43876 -0.60142
|
|
5505.0000 -83.43180 -79.97352 3.45827 2.33733 -80.71669 824.01143
|
|
5510.0000 -84.45564 -80.41850 4.03714 2.41689 -79.84932 897.34718
|
|
5515.0000 -84.82689 -81.22395 3.60294 2.30828 -81.03343 802.34870
|
|
5520.0000 -84.87801 -80.81466 4.06335 2.28105 -81.33033 829.12492
|
|
5525.0000 -84.31666 -80.73238 3.58428 2.31212 -80.99155 812.82568
|
|
5530.0000 -85.31039 -82.33572 2.97467 2.26596 -81.49492 769.49088
|
|
5535.0000 -84.29743 -80.87552 3.42191 2.21665 -82.03248 747.17506
|
|
5540.0000 -85.50515 -83.03090 2.47426 2.27265 -81.42188 769.82199
|
|
5545.0000 -85.84263 -81.78866 4.05397 2.16881 -82.55410 699.46351
|
|
5550.0000 -85.13548 -81.77798 3.35750 2.25021 -81.66654 808.36718
|
|
5555.0000 -84.68639 -81.46654 3.21986 2.27853 -81.35787 811.99538
|
|
5560.0000 -85.27960 -81.48734 3.79226 2.26349 -81.52183 767.94142
|
|
5565.0000 -84.16727 -80.76411 3.40316 2.31436 -80.96715 804.30933
|
|
5570.0000 -85.38619 -82.16829 3.21790 2.29152 -81.21623 812.36546
|
|
5575.0000 -85.03494 -82.21622 2.81871 2.14859 -82.77452 724.67970
|
|
5580.0000 -85.73025 -81.44540 4.28485 2.18093 -82.42191 735.46777
|
|
5585.0000 -84.60735 -80.65187 3.95548 2.30182 -81.10390 832.43752
|
|
5590.0000 -85.72906 -81.11254 4.61652 2.38427 -80.20493 887.44938
|
|
5595.0000 -83.36356 -80.03470 3.32887 2.41288 -79.89304 875.60628
|
|
5600.0000 -83.92117 -79.52487 4.39630 2.44647 -79.52683 916.87409
|
|
5605.0000 -83.39068 -79.56551 3.82517 2.42408 -79.77096 939.19027
|
|
5610.0000 -84.35060 -80.29368 4.05693 2.39408 -80.09803 883.48626
|
|
5615.0000 -85.18013 -80.73844 4.44169 2.33184 -80.77663 852.19221
|
|
5620.0000 -84.17488 -80.69145 3.48343 2.34173 -80.66878 854.21723
|
|
5625.0000 -84.23109 -79.77523 4.45586 2.34413 -80.64265 825.80450
|
|
5630.0000 -84.91027 -80.75663 4.15364 2.36696 -80.39366 900.44560
|
|
5635.0000 -85.12252 -80.71313 4.40939 2.35237 -80.55273 885.55404
|
|
5640.0000 -85.48166 -81.97667 3.50499 2.25956 -81.56463 783.51623
|
|
5645.0000 -85.60120 -81.76545 3.83574 2.21426 -82.05851 767.51814
|
|
5650.0000 -85.77315 -82.82782 2.94533 2.19014 -82.32147 770.54124
|
|
5655.0000 -86.26556 -82.75930 3.50626 2.15720 -82.68064 719.08499
|
|
5660.0000 -85.74836 -82.04527 3.70308 2.18120 -82.41900 765.74043
|
|
5665.0000 -83.71354 -79.72649 3.98705 2.32845 -80.81352 849.62750
|
|
5670.0000 -84.29367 -79.98734 4.30633 2.46519 -79.32276 926.85519
|
|
5675.0000 -83.87739 -80.78707 3.09031 2.33752 -80.71470 836.26449
|
|
5680.0000 -85.04947 -80.78611 4.26336 2.33554 -80.73621 864.43218
|
|
5685.0000 -84.98294 -80.91816 4.06478 2.31365 -80.97491 836.76190
|
|
5690.0000 -84.94251 -81.69199 3.25051 2.26863 -81.46578 813.25547
|
|
5695.0000 -85.00971 -81.74651 3.26320 2.24411 -81.73314 781.23642
|
|
5700.0000 -85.86432 -82.17759 3.68673 2.22216 -81.97245 734.34900
|
|
5705.0000 -85.62287 -81.95013 3.67275 2.22829 -81.90561 754.81120
|
|
5710.0000 -85.09619 -80.74668 4.34951 2.25902 -81.57054 818.45927
|
|
5715.0000 -86.39958 -82.80842 3.59115 2.23391 -81.84426 782.27723
|
|
5720.0000 -85.74492 -82.46563 3.27930 2.15585 -82.69535 719.82708
|
|
5725.0000 -85.63711 -82.72898 2.90813 2.15946 -82.65605 712.68338
|
|
5730.0000 -84.15444 -80.57789 3.57655 2.25014 -81.66730 769.17021
|
|
5735.0000 -84.26796 -80.53467 3.73328 2.34543 -80.62847 862.69107
|
|
5740.0000 -85.33216 -81.22083 4.11133 2.39110 -80.13044 924.15218
|
|
5745.0000 -84.59722 -80.47675 4.12047 2.31483 -80.96206 838.37334
|
|
5750.0000 -85.09862 -80.19946 4.89915 2.35744 -80.49748 821.68491
|
|
FREEZING PROCESS: loop number 24 T-loop= 781.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 781.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.99839 -2.12387 1.28100
|
|
force_rgl> df(natom) -0.05157 -1.09106 0.73949
|
|
5755.0000 -84.39315 -81.49896 2.89419 2.34437 -80.64002 854.67646
|
|
5760.0000 -85.24139 -81.50403 3.73736 2.26840 -81.46830 800.78994
|
|
5765.0000 -85.14536 -82.24178 2.90358 2.18778 -82.34726 761.64172
|
|
5770.0000 -85.67674 -82.76150 2.91525 2.19510 -82.26743 760.46219
|
|
5775.0000 -86.01584 -82.00695 4.00889 2.23020 -81.88478 789.72819
|
|
5780.0000 -85.16231 -81.65433 3.50798 2.23465 -81.83624 742.01692
|
|
5785.0000 -85.95931 -82.81779 3.14152 2.25339 -81.63195 792.60162
|
|
5790.0000 -85.85519 -82.42575 3.42944 2.17667 -82.46838 695.11121
|
|
5795.0000 -85.08792 -81.27851 3.80941 2.22293 -81.96402 772.56286
|
|
5800.0000 -85.02958 -81.27530 3.75428 2.24213 -81.75473 801.42140
|
|
5805.0000 -84.92531 -81.41098 3.51432 2.28275 -81.31184 774.71330
|
|
5810.0000 -85.01575 -81.59771 3.41804 2.22932 -81.89439 754.76517
|
|
5815.0000 -85.06262 -81.88289 3.17973 2.26638 -81.49034 787.91887
|
|
5820.0000 -85.68427 -81.90601 3.77826 2.25516 -81.61265 776.00254
|
|
5825.0000 -84.82935 -81.18689 3.64246 2.28223 -81.31743 806.09028
|
|
5830.0000 -85.68082 -81.82604 3.85478 2.30887 -81.02698 855.57984
|
|
5835.0000 -84.97307 -81.73281 3.24026 2.23995 -81.77848 794.10486
|
|
5840.0000 -85.18808 -81.47080 3.71728 2.30026 -81.12085 812.98354
|
|
5845.0000 -85.16117 -81.90748 3.25369 2.25621 -81.60120 772.59149
|
|
5850.0000 -85.43987 -81.81386 3.62601 2.26504 -81.50488 792.35617
|
|
5855.0000 -85.97165 -82.68330 3.28835 2.18215 -82.40859 739.86402
|
|
5860.0000 -86.20387 -82.02482 4.17906 2.18040 -82.42766 729.07296
|
|
5865.0000 -84.74189 -81.79412 2.94777 2.24439 -81.73008 779.07594
|
|
5870.0000 -86.14227 -81.74428 4.39799 2.22209 -81.97318 789.68255
|
|
5875.0000 -84.94081 -81.59794 3.34287 2.23711 -81.80941 759.13887
|
|
5880.0000 -84.82860 -81.42782 3.40078 2.21556 -82.04439 760.88836
|
|
5885.0000 -84.99967 -80.43880 4.56087 2.35644 -80.50841 868.52079
|
|
5890.0000 -85.09576 -81.05108 4.04468 2.35372 -80.53807 870.80999
|
|
5895.0000 -84.81334 -81.67197 3.14136 2.28388 -81.29950 799.76483
|
|
5900.0000 -86.44713 -82.49072 3.95642 2.22408 -81.95143 771.87331
|
|
5905.0000 -85.81661 -81.85865 3.95795 2.22242 -81.96959 768.24970
|
|
5910.0000 -85.85031 -82.00704 3.84327 2.21517 -82.04859 728.18653
|
|
5915.0000 -86.59668 -82.22987 4.36680 2.21219 -82.08113 791.62407
|
|
5920.0000 -84.18663 -80.08513 4.10150 2.30903 -81.02531 838.24765
|
|
5925.0000 -84.09987 -80.38622 3.71366 2.33383 -80.75484 867.09044
|
|
5930.0000 -85.34683 -81.47262 3.87421 2.33996 -80.68806 849.75175
|
|
5935.0000 -84.74020 -81.09416 3.64604 2.30129 -81.10964 833.24130
|
|
5940.0000 -85.69855 -81.11558 4.58297 2.35761 -80.49567 869.44061
|
|
5945.0000 -86.37015 -82.16193 4.20822 2.23755 -81.80462 784.50036
|
|
5950.0000 -85.49529 -81.17750 4.31778 2.26128 -81.54589 786.59229
|
|
5955.0000 -84.55459 -81.67708 2.87751 2.26968 -81.45429 828.19739
|
|
5960.0000 -85.53770 -82.40590 3.13180 2.22135 -81.98128 751.77715
|
|
5965.0000 -85.39465 -81.76932 3.62534 2.27914 -81.35122 800.56820
|
|
5970.0000 -85.96354 -82.29646 3.66708 2.19544 -82.26367 747.16792
|
|
5975.0000 -84.71414 -81.89799 2.81615 2.18947 -82.32878 709.08054
|
|
5980.0000 -85.10564 -81.02911 4.07653 2.28056 -81.33565 781.99143
|
|
5985.0000 -83.67148 -80.26470 3.40678 2.34512 -80.63177 816.44581
|
|
5990.0000 -86.29356 -82.04088 4.25269 2.33923 -80.69604 849.18132
|
|
5995.0000 -85.92619 -82.95649 2.96970 2.21138 -82.08990 758.62873
|
|
6000.0000 -85.15568 -80.48245 4.67322 2.17589 -82.47683 713.60372
|
|
FREEZING PROCESS: loop number 25 T-loop= 756.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 756.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.87477 -5.27863 -1.42074
|
|
force_rgl> df(natom) 1.19870 0.31527 1.29677
|
|
6005.0000 -84.73968 -80.22173 4.51795 2.36826 -80.37950 868.39315
|
|
6010.0000 -85.75676 -81.29231 4.46445 2.34522 -80.63075 878.72829
|
|
6015.0000 -85.40168 -81.44753 3.95415 2.28391 -81.29916 801.04556
|
|
6020.0000 -84.98283 -80.62911 4.35372 2.25966 -81.56354 827.42886
|
|
6025.0000 -85.01235 -81.90964 3.10271 2.28590 -81.27744 814.68750
|
|
6030.0000 -85.86956 -82.50524 3.36431 2.18964 -82.32699 713.31122
|
|
6035.0000 -85.22435 -81.45576 3.76859 2.21558 -82.04419 743.38160
|
|
6040.0000 -85.21503 -81.84167 3.37336 2.26157 -81.54277 789.90377
|
|
6045.0000 -85.20218 -81.79504 3.40714 2.24330 -81.74194 798.87643
|
|
6050.0000 -84.77863 -80.69121 4.08741 2.25567 -81.60701 798.01772
|
|
6055.0000 -85.10033 -80.74230 4.35803 2.28643 -81.27164 837.29182
|
|
6060.0000 -84.66966 -80.81097 3.85869 2.35271 -80.54907 874.49867
|
|
6065.0000 -85.19801 -81.42678 3.77123 2.31256 -80.98676 822.44676
|
|
6070.0000 -85.36402 -82.37204 2.99198 2.25325 -81.63348 763.04024
|
|
6075.0000 -86.25938 -83.08678 3.17260 2.17699 -82.46489 735.20875
|
|
6080.0000 -85.08505 -80.85222 4.23283 2.22120 -81.98285 775.78987
|
|
6085.0000 -84.45608 -80.89639 3.55969 2.35491 -80.52509 866.28071
|
|
6090.0000 -84.78102 -81.50128 3.27974 2.29920 -81.13245 783.65688
|
|
6095.0000 -85.52882 -82.06226 3.46657 2.26237 -81.53397 794.31358
|
|
6100.0000 -84.62210 -80.82814 3.79395 2.26681 -81.48558 762.56892
|
|
6105.0000 -85.24153 -81.54677 3.69477 2.27208 -81.42813 776.70110
|
|
6110.0000 -85.74262 -82.18017 3.56245 2.21961 -82.00026 745.92919
|
|
6115.0000 -85.96509 -82.33315 3.63194 2.24181 -81.75816 822.27118
|
|
6120.0000 -85.34102 -81.62330 3.71772 2.20843 -82.12210 731.57175
|
|
6125.0000 -86.04887 -82.52071 3.52816 2.24224 -81.75346 805.87053
|
|
6130.0000 -85.25880 -81.26343 3.99537 2.25241 -81.64259 770.59623
|
|
6135.0000 -87.11013 -82.89209 4.21804 2.21752 -82.02304 768.05523
|
|
6140.0000 -86.94009 -83.41118 3.52892 2.14629 -82.79955 679.74945
|
|
6145.0000 -85.71031 -82.19842 3.51190 2.13839 -82.88570 701.61597
|
|
6150.0000 -85.60345 -82.24465 3.35880 2.18324 -82.39676 736.41398
|
|
6155.0000 -85.93706 -81.87985 4.05721 2.16185 -82.62992 763.74201
|
|
6160.0000 -85.11071 -82.43885 2.67186 2.24433 -81.73071 810.88114
|
|
6165.0000 -84.36122 -81.47798 2.88324 2.22129 -81.98194 752.21522
|
|
6170.0000 -85.41919 -82.07099 3.34820 2.23484 -81.83420 768.56808
|
|
6175.0000 -85.77383 -82.27989 3.49394 2.17987 -82.43351 735.57679
|
|
6180.0000 -85.66055 -83.24114 2.41940 2.15295 -82.72702 685.91778
|
|
6185.0000 -87.45522 -84.86268 2.59254 2.02102 -84.16540 590.36685
|
|
6190.0000 -86.82390 -84.17995 2.64395 2.01371 -84.24513 591.91732
|
|
6195.0000 -86.90965 -83.90974 2.99991 2.06598 -83.67516 653.56153
|
|
6200.0000 -85.64792 -82.62449 3.02343 2.12130 -83.07210 673.39345
|
|
6205.0000 -85.38667 -81.47048 3.91618 2.25463 -81.61838 780.09257
|
|
6210.0000 -86.11427 -81.42661 4.68766 2.32838 -80.81427 853.37560
|
|
6215.0000 -85.48732 -82.23814 3.24917 2.28024 -81.33918 823.99541
|
|
6220.0000 -85.60335 -83.01991 2.58344 2.14964 -82.76311 714.23460
|
|
6225.0000 -84.96111 -81.96167 2.99944 2.18785 -82.34646 720.51745
|
|
6230.0000 -85.03002 -81.33148 3.69854 2.24232 -81.75261 804.47397
|
|
6235.0000 -84.36910 -81.37903 2.99007 2.24644 -81.70766 762.89284
|
|
6240.0000 -85.51527 -82.46318 3.05209 2.24325 -81.74252 771.23300
|
|
6245.0000 -85.30815 -82.34927 2.95889 2.17613 -82.47425 732.11904
|
|
6250.0000 -84.64368 -80.77968 3.86401 2.30342 -81.08647 823.19402
|
|
FREEZING PROCESS: loop number 26 T-loop= 731.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 731.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.15867 1.73432 -0.56181
|
|
force_rgl> df(natom) -1.25649 -0.27785 1.25003
|
|
6255.0000 -84.85004 -81.63668 3.21336 2.25361 -81.62949 744.01467
|
|
6260.0000 -85.04155 -81.79461 3.24694 2.21940 -82.00249 726.39404
|
|
6265.0000 -85.79636 -82.33696 3.45941 2.22158 -81.97877 735.64577
|
|
6270.0000 -86.06019 -83.05338 3.00681 2.16631 -82.58128 690.88539
|
|
6275.0000 -86.32279 -83.04048 3.28231 2.16015 -82.64845 719.03330
|
|
6280.0000 -85.25448 -82.43377 2.82072 2.11330 -83.15922 672.09037
|
|
6285.0000 -85.03730 -81.92970 3.10761 2.14657 -82.79654 685.63785
|
|
6290.0000 -84.66338 -81.64969 3.01369 2.25924 -81.56810 789.68985
|
|
6295.0000 -85.93144 -82.61121 3.32024 2.22819 -81.90661 789.36883
|
|
6300.0000 -86.11644 -82.07954 4.03690 2.17155 -82.52415 714.12799
|
|
6305.0000 -85.41102 -81.81655 3.59446 2.27389 -81.40837 784.70016
|
|
6310.0000 -86.04808 -82.03190 4.01618 2.29160 -81.21531 829.01043
|
|
6315.0000 -85.63504 -82.21416 3.42087 2.23649 -81.81621 793.14108
|
|
6320.0000 -86.34794 -82.55412 3.79383 2.13443 -82.92891 700.99850
|
|
6325.0000 -85.86288 -83.16563 2.69725 2.15208 -82.73641 719.26279
|
|
6330.0000 -85.87789 -82.63302 3.24488 2.11993 -83.08695 686.12533
|
|
6335.0000 -86.31435 -83.00143 3.31292 2.15175 -82.74002 737.45103
|
|
6340.0000 -86.74612 -83.81430 2.93182 2.12477 -83.03421 717.01531
|
|
6345.0000 -85.20046 -81.98020 3.22025 2.13004 -82.97672 709.23430
|
|
6350.0000 -85.82731 -82.89312 2.93418 2.19912 -82.22359 727.31153
|
|
6355.0000 -85.31420 -82.35255 2.96165 2.16486 -82.59708 706.07254
|
|
6360.0000 -86.23204 -83.14292 3.08911 2.14268 -82.83901 712.17168
|
|
6365.0000 -86.11418 -82.46712 3.64706 2.12388 -83.04396 661.84198
|
|
6370.0000 -85.98387 -82.01252 3.97135 2.17706 -82.46411 705.98337
|
|
6375.0000 -84.84491 -80.86364 3.98127 2.24628 -81.70945 796.37367
|
|
6380.0000 -85.24225 -81.85424 3.38800 2.26994 -81.45146 803.44466
|
|
6385.0000 -85.21468 -81.11630 4.09838 2.23889 -81.78998 767.56269
|
|
6390.0000 -85.12155 -81.06798 4.05357 2.33941 -80.69406 867.07933
|
|
6395.0000 -86.34099 -82.50976 3.83123 2.20729 -82.13454 730.45481
|
|
6400.0000 -85.74808 -82.23208 3.51600 2.16059 -82.64371 677.56843
|
|
6405.0000 -85.24259 -80.82237 4.42022 2.27083 -81.44180 787.63959
|
|
6410.0000 -86.38462 -82.84930 3.53532 2.20005 -82.21344 750.50831
|
|
6415.0000 -85.96606 -82.69446 3.27159 2.18276 -82.40199 716.72489
|
|
6420.0000 -84.76465 -81.56520 3.19945 2.20293 -82.18210 762.16264
|
|
6425.0000 -84.48138 -80.96689 3.51449 2.27007 -81.45007 804.93821
|
|
6430.0000 -85.63615 -82.13454 3.50162 2.26002 -81.55968 786.90990
|
|
6435.0000 -85.59312 -81.49162 4.10150 2.24170 -81.75940 772.83418
|
|
6440.0000 -85.76379 -82.79255 2.97124 2.21411 -82.06013 747.15982
|
|
6445.0000 -84.99189 -81.45971 3.53218 2.23354 -81.84830 755.26505
|
|
6450.0000 -84.96967 -81.99877 2.97090 2.23531 -81.82908 752.95712
|
|
6455.0000 -85.79832 -82.14414 3.65418 2.18584 -82.36839 756.99339
|
|
6460.0000 -85.33927 -82.07470 3.26457 2.22639 -81.92627 789.51085
|
|
6465.0000 -85.79741 -82.09316 3.70425 2.17416 -82.49572 699.78499
|
|
6470.0000 -85.99148 -81.88053 4.11095 2.21374 -82.06426 704.54564
|
|
6475.0000 -85.82994 -82.15337 3.67657 2.21598 -82.03978 742.08719
|
|
6480.0000 -85.41606 -81.51461 3.90145 2.23030 -81.88368 760.62634
|
|
6485.0000 -86.42206 -82.50052 3.92154 2.18871 -82.33711 739.85933
|
|
6490.0000 -85.63468 -82.69285 2.94183 2.14114 -82.85576 658.23319
|
|
6495.0000 -86.64797 -83.54178 3.10618 2.10774 -83.21987 649.28966
|
|
6500.0000 -86.44788 -82.97335 3.47453 2.11558 -83.13439 648.10390
|
|
FREEZING PROCESS: loop number 27 T-loop= 706.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 706.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.26957 0.94386 -1.99894
|
|
force_rgl> df(natom) 1.25152 0.38813 -1.50638
|
|
6505.0000 -85.92485 -82.53459 3.39026 2.16841 -82.55848 728.61207
|
|
6510.0000 -86.08194 -82.15159 3.93034 2.18201 -82.41010 738.86105
|
|
6515.0000 -86.77570 -83.79331 2.98238 2.12981 -82.97931 677.91689
|
|
6520.0000 -86.01687 -83.21673 2.80014 2.08105 -83.51092 657.01573
|
|
6525.0000 -85.63800 -82.79159 2.84642 2.10007 -83.30354 679.74269
|
|
6530.0000 -86.00622 -82.27390 3.73231 2.19027 -82.32013 755.43844
|
|
6535.0000 -84.57317 -80.26935 4.30382 2.24769 -81.69408 738.45082
|
|
6540.0000 -84.77333 -80.38855 4.38478 2.38604 -80.18563 869.61273
|
|
6545.0000 -86.59037 -84.03094 2.55943 2.17893 -82.44377 767.01075
|
|
6550.0000 -86.17995 -83.22992 2.95003 2.10035 -83.30045 670.62990
|
|
6555.0000 -86.69171 -83.01508 3.67663 2.11902 -83.09689 682.54543
|
|
6560.0000 -86.24570 -83.05162 3.19408 2.10781 -83.21914 695.25391
|
|
6565.0000 -87.01151 -84.38568 2.62583 2.00999 -84.28560 580.79004
|
|
6570.0000 -86.55545 -83.68290 2.87254 2.04013 -83.95707 596.33625
|
|
6575.0000 -85.74708 -82.84727 2.89981 2.11573 -83.13281 664.33448
|
|
6580.0000 -86.17733 -82.01794 4.15939 2.19493 -82.26929 772.26373
|
|
6585.0000 -85.99519 -82.39687 3.59832 2.20712 -82.13639 757.19859
|
|
6590.0000 -86.13588 -81.98364 4.15224 2.20059 -82.20757 783.08374
|
|
6595.0000 -85.92113 -82.23840 3.68273 2.18015 -82.43043 742.95797
|
|
6600.0000 -86.29592 -82.18518 4.11075 2.16731 -82.57040 741.63107
|
|
6605.0000 -86.05446 -82.25115 3.80331 2.19692 -82.24760 726.39142
|
|
6610.0000 -86.11742 -82.59384 3.52358 2.18259 -82.40386 740.94180
|
|
6615.0000 -85.64572 -82.36663 3.27908 2.13933 -82.87542 687.24479
|
|
6620.0000 -85.85021 -82.30059 3.54962 2.21280 -82.07441 750.89343
|
|
6625.0000 -85.48316 -81.03278 4.45037 2.23631 -81.81811 794.59415
|
|
6630.0000 -84.45224 -80.89607 3.55617 2.33844 -80.70461 846.37029
|
|
6635.0000 -85.31007 -81.92826 3.38181 2.28268 -81.31254 816.44396
|
|
6640.0000 -86.04523 -83.18824 2.85699 2.17936 -82.43907 685.38693
|
|
6645.0000 -86.26417 -82.92768 3.33650 2.10859 -83.21068 663.99216
|
|
6650.0000 -86.34875 -82.45418 3.89457 2.12209 -83.06347 699.93358
|
|
6655.0000 -85.27030 -81.57001 3.70029 2.21970 -81.99928 788.32031
|
|
6660.0000 -85.96613 -82.59299 3.37314 2.22790 -81.90986 766.69158
|
|
6665.0000 -85.08302 -81.95781 3.12521 2.15206 -82.73672 688.71617
|
|
6670.0000 -85.20345 -81.99896 3.20449 2.23709 -81.80959 785.15172
|
|
6675.0000 -86.38842 -82.20867 4.17974 2.23832 -81.79626 789.32869
|
|
6680.0000 -85.61461 -82.78087 2.83374 2.19017 -82.32119 744.37717
|
|
6685.0000 -86.48405 -83.25080 3.23325 2.13186 -82.95687 663.94960
|
|
6690.0000 -86.67613 -83.41471 3.26142 2.09954 -83.30929 662.29975
|
|
6695.0000 -86.13212 -83.01319 3.11893 2.11930 -83.09386 677.49179
|
|
6700.0000 -85.26134 -82.01355 3.24779 2.15936 -82.65715 714.29730
|
|
6705.0000 -86.95262 -83.72847 3.22416 2.14304 -82.83499 692.86379
|
|
6710.0000 -86.01201 -83.00657 3.00544 2.14398 -82.82476 707.70255
|
|
6715.0000 -86.47220 -84.31275 2.15945 2.05838 -83.75809 620.60587
|
|
6720.0000 -86.60269 -83.22346 3.37924 2.05170 -83.83086 620.87975
|
|
6725.0000 -86.19871 -83.40844 2.79027 2.10561 -83.24307 678.08777
|
|
6730.0000 -85.96412 -82.66582 3.29829 2.13274 -82.94728 715.88980
|
|
6735.0000 -85.84085 -82.41907 3.42178 2.18033 -82.42849 718.47152
|
|
6740.0000 -86.94438 -83.25415 3.69022 2.13260 -82.94885 687.82890
|
|
6745.0000 -85.66876 -83.24227 2.42649 2.09553 -83.35300 669.16199
|
|
6750.0000 -85.87506 -83.00523 2.86982 2.13238 -82.95130 708.06687
|
|
FREEZING PROCESS: loop number 28 T-loop= 681.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 681.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73431 -0.90736 -1.20526
|
|
force_rgl> df(natom) -2.18574 -1.31953 -2.25151
|
|
6755.0000 -86.24112 -82.65619 3.58493 2.16105 -82.63869 695.31809
|
|
6760.0000 -86.62208 -83.04359 3.57849 2.14259 -82.83997 700.89761
|
|
6765.0000 -86.31612 -82.82006 3.49606 2.13604 -82.91138 694.79777
|
|
6770.0000 -85.07984 -82.01840 3.06144 2.19337 -82.28632 718.12371
|
|
6775.0000 -85.23210 -82.12592 3.10618 2.22029 -81.99283 743.81544
|
|
6780.0000 -86.07872 -82.32113 3.75760 2.25571 -81.60659 792.50380
|
|
6785.0000 -86.30571 -83.42299 2.88271 2.14961 -82.76339 674.42239
|
|
6790.0000 -87.41570 -83.09881 4.31688 2.08709 -83.44500 654.65864
|
|
6795.0000 -86.21245 -83.29428 2.91817 2.10568 -83.24240 689.91112
|
|
6800.0000 -86.65129 -83.29120 3.36009 2.07901 -83.53314 663.33756
|
|
6805.0000 -87.64842 -85.27208 2.37634 2.00724 -84.31566 609.91606
|
|
6810.0000 -86.32827 -83.15836 3.16991 2.00131 -84.38030 595.61245
|
|
6815.0000 -85.88278 -82.35033 3.53245 2.12686 -83.01139 706.90534
|
|
6820.0000 -86.17459 -82.64281 3.53178 2.18727 -82.35277 717.01817
|
|
6825.0000 -85.26923 -81.87875 3.39047 2.18193 -82.41102 708.02941
|
|
6830.0000 -85.21617 -82.16400 3.05217 2.22410 -81.95126 783.83138
|
|
6835.0000 -86.26916 -82.52224 3.74692 2.21708 -82.02783 731.88872
|
|
6840.0000 -86.37045 -83.93574 2.43471 2.11736 -83.11501 670.55248
|
|
6845.0000 -85.81364 -81.87126 3.94239 2.08943 -83.41953 649.40541
|
|
6850.0000 -85.33300 -81.73734 3.59566 2.18472 -82.38059 722.25040
|
|
6855.0000 -85.46859 -82.37932 3.08927 2.17960 -82.43640 739.41542
|
|
6860.0000 -85.75640 -83.06905 2.68735 2.16662 -82.57794 697.17027
|
|
6865.0000 -85.44110 -82.27847 3.16262 2.17752 -82.45915 744.44309
|
|
6870.0000 -85.60302 -82.41372 3.18930 2.18926 -82.33114 732.32233
|
|
6875.0000 -86.72615 -83.72337 3.00278 2.11242 -83.16889 679.62624
|
|
6880.0000 -86.96406 -84.56336 2.40070 2.03209 -84.04469 629.99689
|
|
6885.0000 -87.26575 -83.30407 3.96168 2.04356 -83.91964 652.72425
|
|
6890.0000 -86.28321 -83.69027 2.59294 2.06995 -83.63194 642.14261
|
|
6895.0000 -85.36555 -82.16087 3.20468 2.13867 -82.88263 702.37273
|
|
6900.0000 -86.50530 -83.32997 3.17533 2.15267 -82.73007 678.87417
|
|
6905.0000 -86.81080 -83.19026 3.62053 2.12412 -83.04133 661.53829
|
|
6910.0000 -87.01165 -83.68160 3.33006 2.05316 -83.81501 636.24432
|
|
6915.0000 -86.18198 -83.33674 2.84524 2.11784 -83.10978 702.08648
|
|
6920.0000 -86.09421 -83.14227 2.95194 2.07378 -83.59018 647.15571
|
|
6925.0000 -86.43565 -82.74734 3.68831 2.11170 -83.17669 684.99661
|
|
6930.0000 -86.92614 -83.65278 3.27336 2.10384 -83.26238 701.94915
|
|
6935.0000 -85.69855 -82.81359 2.88496 2.09848 -83.32086 678.07678
|
|
6940.0000 -85.90752 -82.07980 3.82772 2.14574 -82.80564 751.61417
|
|
6945.0000 -86.83082 -83.66961 3.16121 2.12353 -83.04776 675.05841
|
|
6950.0000 -85.71443 -82.44943 3.26500 2.11605 -83.12933 706.75313
|
|
6955.0000 -84.54024 -81.53252 3.00771 2.20204 -82.19177 746.22068
|
|
6960.0000 -86.20974 -82.85606 3.35368 2.24373 -81.73721 778.71283
|
|
6965.0000 -86.50979 -83.20959 3.30020 2.12451 -83.03706 687.59497
|
|
6970.0000 -86.79668 -83.37489 3.42179 2.13260 -82.94887 673.36281
|
|
6975.0000 -86.00661 -82.95809 3.04852 2.09834 -83.32233 684.75707
|
|
6980.0000 -84.27305 -81.72459 2.54847 2.16969 -82.54452 746.22170
|
|
6985.0000 -86.68389 -82.76960 3.91430 2.25290 -81.63721 794.48528
|
|
6990.0000 -86.37579 -83.33968 3.03611 2.08341 -83.48516 647.78445
|
|
6995.0000 -84.98951 -81.44781 3.54170 2.22653 -81.92479 755.55746
|
|
7000.0000 -85.52848 -81.83405 3.69444 2.28622 -81.27400 738.58903
|
|
FREEZING PROCESS: loop number 29 T-loop= 656.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 656.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37493 0.16977 0.97063
|
|
force_rgl> df(natom) -3.05376 3.13914 0.35877
|
|
7005.0000 -86.24820 -82.82347 3.42473 2.18538 -82.37346 753.11619
|
|
7010.0000 -86.83435 -84.01400 2.82035 2.10421 -83.25839 690.00860
|
|
7015.0000 -86.73487 -84.45414 2.28073 2.05206 -83.82699 626.82861
|
|
7020.0000 -87.07252 -84.41069 2.66183 2.00480 -84.34224 612.11399
|
|
7025.0000 -85.93694 -82.48392 3.45302 2.09230 -83.38825 663.60218
|
|
7030.0000 -85.75621 -82.54681 3.20940 2.14394 -82.82525 649.42094
|
|
7035.0000 -86.70283 -83.67751 3.02532 2.14044 -82.86335 689.74468
|
|
7040.0000 -86.55464 -84.03472 2.51992 2.05140 -83.83419 614.40570
|
|
7045.0000 -86.67898 -84.58128 2.09770 2.00743 -84.31351 581.41453
|
|
7050.0000 -87.63225 -84.19727 3.43498 1.98621 -84.54494 546.04496
|
|
7055.0000 -86.33108 -83.32512 3.00597 2.05122 -83.83608 618.93188
|
|
7060.0000 -85.74730 -83.22496 2.52234 2.08450 -83.47323 617.96875
|
|
7065.0000 -85.57875 -82.57386 3.00489 2.13916 -82.87732 668.18355
|
|
7070.0000 -85.10558 -82.09420 3.01137 2.23212 -81.86386 761.45414
|
|
7075.0000 -86.76728 -83.82148 2.94581 2.08467 -83.47138 641.25134
|
|
7080.0000 -86.26074 -83.20313 3.05761 2.09121 -83.40013 664.95363
|
|
7085.0000 -87.28819 -84.31158 2.97660 2.08237 -83.49652 651.06603
|
|
7090.0000 -87.32847 -84.25913 3.06934 1.98078 -84.60407 573.41311
|
|
7095.0000 -86.33214 -84.40172 1.93042 2.00354 -84.35595 650.11808
|
|
7100.0000 -86.56611 -83.57986 2.98624 2.01039 -84.28124 604.52687
|
|
7105.0000 -86.49092 -83.23730 3.25362 2.07581 -83.56798 625.94861
|
|
7110.0000 -87.05670 -84.00525 3.05145 2.07197 -83.60991 669.32457
|
|
7115.0000 -86.70796 -83.69267 3.01529 2.05734 -83.76940 620.54050
|
|
7120.0000 -86.70089 -83.32567 3.37522 2.05549 -83.78951 632.13352
|
|
7125.0000 -85.62932 -82.11498 3.51434 2.12706 -83.00921 693.63377
|
|
7130.0000 -85.14534 -81.34334 3.80199 2.23600 -81.82152 772.12087
|
|
7135.0000 -85.97524 -81.74403 4.23121 2.26396 -81.51662 774.28253
|
|
7140.0000 -86.31485 -83.21248 3.10237 2.18125 -82.41848 708.71683
|
|
7145.0000 -86.67781 -84.40595 2.27186 2.04363 -83.91890 614.71584
|
|
7150.0000 -87.35169 -84.67730 2.67439 2.02588 -84.11235 623.32575
|
|
7155.0000 -86.52978 -83.80327 2.72651 2.03052 -84.06179 602.70131
|
|
7160.0000 -85.95065 -82.70527 3.24539 2.07203 -83.60924 634.45624
|
|
7165.0000 -86.01563 -82.85191 3.16372 2.12102 -83.07516 688.69463
|
|
7170.0000 -86.85179 -83.99427 2.85752 2.07854 -83.53829 639.12372
|
|
7175.0000 -86.21031 -83.24249 2.96782 2.02427 -84.12999 596.83499
|
|
7180.0000 -86.01716 -83.16901 2.84815 2.09550 -83.35330 617.31099
|
|
7185.0000 -86.41580 -82.64235 3.77345 2.11127 -83.18142 638.89478
|
|
7190.0000 -86.02502 -82.96739 3.05763 2.14606 -82.80208 667.85136
|
|
7195.0000 -86.16503 -83.55510 2.60993 2.12447 -83.03753 666.28715
|
|
7200.0000 -86.81634 -83.54469 3.27165 2.08505 -83.46725 648.56429
|
|
7205.0000 -86.82151 -83.61283 3.20867 2.05611 -83.78285 651.68506
|
|
7210.0000 -86.28161 -83.61601 2.66560 2.05346 -83.81171 637.35647
|
|
7215.0000 -86.48042 -83.38451 3.09591 2.04193 -83.93738 605.40592
|
|
7220.0000 -86.14457 -82.93888 3.20569 2.13695 -82.90147 703.45968
|
|
7225.0000 -86.93388 -83.59234 3.34154 2.14611 -82.80159 706.38683
|
|
7230.0000 -86.44926 -83.49771 2.95155 2.07391 -83.58868 611.79475
|
|
7235.0000 -86.21390 -83.47379 2.74011 2.07450 -83.58226 627.72967
|
|
7240.0000 -86.74616 -83.65758 3.08858 2.08250 -83.49510 627.66176
|
|
7245.0000 -86.14787 -82.96154 3.18633 2.04215 -83.93502 618.68467
|
|
7250.0000 -86.00068 -82.30962 3.69106 2.14944 -82.76521 683.27199
|
|
FREEZING PROCESS: loop number 30 T-loop= 631.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 631.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42689 -1.75121 -2.27335
|
|
force_rgl> df(natom) -1.73021 0.80524 5.06332
|
|
7255.0000 -85.94777 -82.97949 2.96827 2.12859 -82.99260 690.64448
|
|
7260.0000 -86.93168 -83.80413 3.12755 2.11404 -83.15118 641.51909
|
|
7265.0000 -86.28727 -82.77305 3.51422 2.10195 -83.28306 674.18090
|
|
7270.0000 -86.96362 -84.14468 2.81895 2.10900 -83.20613 669.72571
|
|
7275.0000 -86.96653 -84.01185 2.95468 2.03955 -83.96333 613.32715
|
|
7280.0000 -86.65981 -83.47607 3.18375 2.08747 -83.44086 650.53169
|
|
7285.0000 -86.08372 -82.93359 3.15013 2.13566 -82.91544 684.21619
|
|
7290.0000 -85.97476 -82.86506 3.10970 2.11087 -83.18577 689.99004
|
|
7295.0000 -86.53685 -83.88464 2.65221 2.12751 -83.00438 681.77380
|
|
7300.0000 -86.85361 -84.52948 2.32413 2.01935 -84.18358 595.46038
|
|
7305.0000 -85.75364 -83.72183 2.03181 2.00264 -84.36574 520.07729
|
|
7310.0000 -86.88160 -84.30928 2.57232 2.05864 -83.75525 568.82726
|
|
7315.0000 -87.07879 -83.68151 3.39728 2.06623 -83.67243 650.87305
|
|
7320.0000 -87.05847 -84.07974 2.97873 2.01626 -84.21727 593.69214
|
|
7325.0000 -86.39152 -83.79658 2.59494 2.01617 -84.21822 605.57616
|
|
7330.0000 -86.22075 -83.87759 2.34315 2.06511 -83.68469 634.63528
|
|
7335.0000 -86.59651 -83.72168 2.87483 2.02894 -84.07904 609.36418
|
|
7340.0000 -87.21700 -84.26797 2.94903 2.02665 -84.10396 605.47424
|
|
7345.0000 -87.08500 -84.22596 2.85903 2.04989 -83.85063 627.61170
|
|
7350.0000 -88.02029 -85.02590 2.99438 2.01787 -84.19975 610.43207
|
|
7355.0000 -86.88334 -84.60073 2.28261 1.94273 -85.01894 531.43499
|
|
7360.0000 -87.27852 -83.80754 3.47097 1.99817 -84.41445 568.80320
|
|
7365.0000 -87.50385 -84.59834 2.90551 1.99909 -84.40449 571.89871
|
|
7370.0000 -87.31330 -84.02742 3.28588 1.97384 -84.67974 581.43535
|
|
7375.0000 -87.37685 -84.35710 3.01975 2.01988 -84.17778 582.94307
|
|
7380.0000 -86.76111 -83.86829 2.89281 2.04782 -83.87318 626.39341
|
|
7385.0000 -86.17662 -82.36777 3.80885 2.12686 -83.01139 726.25038
|
|
7390.0000 -87.06144 -83.41058 3.65086 2.11396 -83.15208 695.39191
|
|
7395.0000 -86.53756 -84.25090 2.28666 2.06008 -83.73948 619.26028
|
|
7400.0000 -86.31346 -83.74703 2.56643 2.02733 -84.09659 600.22684
|
|
7405.0000 -86.79917 -84.16929 2.62988 2.03011 -84.06632 602.58444
|
|
7410.0000 -87.01751 -84.57131 2.44620 2.02029 -84.17329 597.61922
|
|
7415.0000 -86.65138 -83.72414 2.92724 2.00811 -84.30618 591.54906
|
|
7420.0000 -86.52533 -83.56771 2.95762 2.06936 -83.63835 641.52451
|
|
7425.0000 -87.07399 -84.33975 2.73424 2.03395 -84.02439 599.34363
|
|
7430.0000 -87.06937 -83.51551 3.55385 2.09989 -83.30546 666.61982
|
|
7435.0000 -87.37483 -83.50765 3.86718 2.08216 -83.49881 682.91094
|
|
7440.0000 -86.31567 -83.90542 2.41025 2.05430 -83.80258 613.98025
|
|
7445.0000 -87.21843 -83.36657 3.85186 2.10230 -83.27924 684.52767
|
|
7450.0000 -86.14432 -82.87233 3.27199 2.10486 -83.25125 651.34479
|
|
7455.0000 -86.31682 -83.62804 2.68878 2.13132 -82.96276 702.91200
|
|
7460.0000 -86.45719 -83.13329 3.32390 2.08181 -83.50262 635.73016
|
|
7465.0000 -86.95321 -84.04280 2.91042 2.06687 -83.66551 610.18574
|
|
7470.0000 -87.08899 -83.63018 3.45881 2.03215 -84.04405 608.88111
|
|
7475.0000 -85.56660 -82.34209 3.22452 2.11776 -83.11070 671.26595
|
|
7480.0000 -85.74996 -82.94998 2.79999 2.16447 -82.60142 735.77193
|
|
7485.0000 -86.45599 -83.43933 3.01666 2.10222 -83.28007 699.25015
|
|
7490.0000 -87.02481 -83.79953 3.22528 2.06795 -83.65373 650.40791
|
|
7495.0000 -86.83119 -84.35908 2.47211 2.01182 -84.26570 604.43415
|
|
7500.0000 -87.22555 -84.67468 2.55087 1.99040 -84.49925 552.76521
|
|
FREEZING PROCESS: loop number 31 T-loop= 606.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 606.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.90503 -0.70426 1.83306
|
|
force_rgl> df(natom) 0.04833 -3.64891 0.88777
|
|
7505.0000 -87.12953 -85.28141 1.84812 1.98147 -84.59661 547.64398
|
|
7510.0000 -87.19778 -83.79444 3.40334 1.98763 -84.52946 543.08547
|
|
7515.0000 -85.61373 -82.87730 2.73643 2.10295 -83.27212 679.23349
|
|
7520.0000 -86.11681 -83.19447 2.92234 2.08518 -83.46583 653.82645
|
|
7525.0000 -85.52589 -82.05053 3.47535 2.14364 -82.82846 677.37279
|
|
7530.0000 -85.76760 -82.65936 3.10825 2.19364 -82.28331 749.07608
|
|
7535.0000 -85.23620 -82.32888 2.90732 2.13249 -82.95000 661.67829
|
|
7540.0000 -86.56250 -83.61268 2.94982 2.14403 -82.82423 691.71762
|
|
7545.0000 -86.84581 -84.20230 2.64351 2.06438 -83.69264 644.59180
|
|
7550.0000 -86.56013 -84.11742 2.44271 2.04597 -83.89339 655.90303
|
|
7555.0000 -87.15935 -84.51824 2.64110 2.00188 -84.37403 598.46056
|
|
7560.0000 -87.09626 -84.17166 2.92460 2.00844 -84.30253 607.06810
|
|
7565.0000 -86.25215 -83.60360 2.64856 2.05935 -83.74747 612.39814
|
|
7570.0000 -86.45500 -83.35185 3.10315 2.08472 -83.47084 653.86103
|
|
7575.0000 -86.54062 -83.91859 2.62203 2.04830 -83.86792 636.64319
|
|
7580.0000 -86.02697 -83.47045 2.55652 2.08013 -83.52091 647.55632
|
|
7585.0000 -86.80009 -83.65639 3.14369 2.07794 -83.54476 628.65658
|
|
7590.0000 -86.92460 -84.22191 2.70269 2.04713 -83.88074 613.30351
|
|
7595.0000 -86.14124 -82.71489 3.42635 2.07590 -83.56707 600.42503
|
|
7600.0000 -86.50757 -82.66737 3.84020 2.16206 -82.62761 705.49155
|
|
7605.0000 -86.15480 -82.67393 3.48087 2.11324 -83.15996 684.74453
|
|
7610.0000 -86.08014 -83.42763 2.65251 2.13852 -82.88436 713.38386
|
|
7615.0000 -86.84353 -83.78449 3.05904 2.05690 -83.77417 615.84313
|
|
7620.0000 -86.26639 -83.21682 3.04957 2.09172 -83.39456 672.00433
|
|
7625.0000 -86.22490 -83.64464 2.58027 2.11793 -83.10883 656.72553
|
|
7630.0000 -86.03856 -83.67655 2.36201 2.06362 -83.70094 604.81282
|
|
7635.0000 -86.44968 -83.56109 2.88859 2.05003 -83.84912 587.90133
|
|
7640.0000 -86.54823 -83.54959 2.99863 2.07929 -83.53009 636.66927
|
|
7645.0000 -87.29747 -84.34454 2.95292 1.99052 -84.49786 565.02159
|
|
7650.0000 -87.40093 -84.05917 3.34175 1.99236 -84.47782 599.23760
|
|
7655.0000 -85.89595 -82.68221 3.21374 2.07674 -83.55790 643.03630
|
|
7660.0000 -85.31553 -81.86999 3.44554 2.18646 -82.36165 699.31279
|
|
7665.0000 -86.61646 -83.46303 3.15343 2.15851 -82.66637 688.62143
|
|
7670.0000 -86.90113 -84.25492 2.64621 2.05902 -83.75108 599.74426
|
|
7675.0000 -87.69457 -84.69195 3.00261 1.99694 -84.42793 575.85039
|
|
7680.0000 -87.94994 -84.70351 3.24643 1.94525 -84.99148 507.93904
|
|
7685.0000 -87.59044 -85.38553 2.20490 1.93758 -85.07505 523.79285
|
|
7690.0000 -86.61137 -84.04941 2.56196 2.01346 -84.24779 565.60202
|
|
7695.0000 -87.29520 -84.09613 3.19906 2.02201 -84.15464 571.13443
|
|
7700.0000 -87.30309 -84.03769 3.26540 2.00634 -84.32546 557.77073
|
|
7705.0000 -87.11091 -84.47116 2.63976 2.00957 -84.29027 570.27913
|
|
7710.0000 -86.29354 -83.78353 2.51001 2.02021 -84.17422 601.97739
|
|
7715.0000 -87.30757 -83.92633 3.38125 2.05398 -83.80600 621.55293
|
|
7720.0000 -86.39921 -84.12574 2.27347 2.04602 -83.89278 605.74666
|
|
7725.0000 -86.76251 -83.59553 3.16698 2.04879 -83.86262 600.67340
|
|
7730.0000 -87.38589 -84.11923 3.26666 2.03166 -84.04935 608.77951
|
|
7735.0000 -87.04544 -84.31836 2.72709 2.04953 -83.85458 651.21366
|
|
7740.0000 -87.33552 -84.83163 2.50389 1.98494 -84.55870 573.64326
|
|
7745.0000 -86.08292 -83.46588 2.61704 2.01427 -84.23897 583.53828
|
|
7750.0000 -86.52347 -83.63098 2.89248 2.08089 -83.51258 639.36374
|
|
FREEZING PROCESS: loop number 32 T-loop= 581.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 581.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59088 -1.53158 1.72774
|
|
force_rgl> df(natom) 2.63198 1.12670 -4.39201
|
|
7755.0000 -87.31226 -84.65118 2.66108 2.05288 -83.81796 603.27769
|
|
7760.0000 -86.86882 -84.50673 2.36209 1.98268 -84.58343 550.01255
|
|
7765.0000 -86.33991 -83.64281 2.69711 2.03629 -83.99893 605.31871
|
|
7770.0000 -87.05260 -84.19481 2.85779 2.03766 -83.98396 615.86282
|
|
7775.0000 -86.67251 -83.83877 2.83373 2.03483 -84.01484 609.59345
|
|
7780.0000 -86.83345 -83.81135 3.02210 2.07789 -83.54532 644.59254
|
|
7785.0000 -87.61514 -84.66095 2.95419 2.01408 -84.24100 581.37184
|
|
7790.0000 -87.57914 -84.15049 3.42865 2.05056 -83.84335 613.74123
|
|
7795.0000 -86.33991 -84.32762 2.01229 2.01598 -84.22029 576.76702
|
|
7800.0000 -86.15846 -83.06132 3.09715 2.06025 -83.73766 605.76399
|
|
7805.0000 -86.87127 -83.92716 2.94411 2.05385 -83.80741 581.12397
|
|
7810.0000 -87.29465 -84.59918 2.69546 2.03567 -84.00569 604.03515
|
|
7815.0000 -87.63094 -85.18435 2.44659 1.96593 -84.76603 526.00476
|
|
7820.0000 -87.15157 -84.43597 2.71560 1.95975 -84.83338 533.80735
|
|
7825.0000 -87.44829 -84.67201 2.77627 1.97472 -84.67012 561.65153
|
|
7830.0000 -87.17845 -84.36993 2.80853 1.95145 -84.92390 514.78838
|
|
7835.0000 -87.20228 -84.76132 2.44096 1.96653 -84.75946 522.61784
|
|
7840.0000 -86.75476 -83.86572 2.88904 2.01233 -84.26012 547.14430
|
|
7845.0000 -87.16829 -84.32304 2.84526 2.05481 -83.79703 622.23906
|
|
7850.0000 -87.73429 -85.02765 2.70664 1.96176 -84.81152 512.76456
|
|
7855.0000 -87.40115 -84.58044 2.82071 1.92771 -85.18274 498.65121
|
|
7860.0000 -87.02481 -84.67370 2.35111 2.00317 -84.36000 554.08078
|
|
7865.0000 -87.31677 -84.82152 2.49525 1.96449 -84.78166 548.45061
|
|
7870.0000 -87.08812 -84.57735 2.51077 1.97213 -84.69837 566.99036
|
|
7875.0000 -87.11050 -84.76592 2.34457 1.95605 -84.87368 545.27487
|
|
7880.0000 -86.91970 -82.96932 3.95038 2.06963 -83.63544 629.71390
|
|
7885.0000 -86.98554 -84.59625 2.38929 2.01929 -84.18428 603.78251
|
|
7890.0000 -87.59407 -84.91144 2.68263 1.95131 -84.92541 516.10544
|
|
7895.0000 -87.23958 -84.44205 2.79753 1.97640 -84.65181 566.44421
|
|
7900.0000 -86.91826 -84.37435 2.54391 1.97097 -84.71109 534.17304
|
|
7905.0000 -87.07142 -84.00278 3.06864 2.03703 -83.99082 615.09175
|
|
7910.0000 -87.36211 -85.18445 2.17766 2.04269 -83.92907 597.51548
|
|
7915.0000 -87.72247 -85.33108 2.39140 1.92718 -85.18849 475.71216
|
|
7920.0000 -87.60270 -84.70298 2.89973 1.97626 -84.65339 581.77257
|
|
7925.0000 -86.68346 -84.25455 2.42891 1.98488 -84.55939 581.94312
|
|
7930.0000 -87.58311 -84.85445 2.72866 1.97763 -84.63839 559.09190
|
|
7935.0000 -87.26474 -84.30564 2.95910 1.99221 -84.47948 578.09755
|
|
7940.0000 -87.01242 -84.87239 2.14003 1.98119 -84.59968 571.53762
|
|
7945.0000 -87.45671 -84.94132 2.51539 1.96679 -84.75665 571.76108
|
|
7950.0000 -87.72593 -84.79245 2.93348 1.98000 -84.61259 552.17664
|
|
7955.0000 -86.26642 -83.68658 2.57984 2.00699 -84.31838 585.19162
|
|
7960.0000 -87.40784 -84.15108 3.25676 2.02630 -84.10783 598.80265
|
|
7965.0000 -87.57495 -84.37206 3.20289 2.01231 -84.26037 597.62097
|
|
7970.0000 -87.16694 -84.34709 2.81985 1.98347 -84.57475 568.50885
|
|
7975.0000 -87.43622 -85.02679 2.40944 1.98580 -84.54937 577.86979
|
|
7980.0000 -86.96395 -83.70278 3.26117 2.00604 -84.32869 608.76454
|
|
7985.0000 -87.25369 -84.79951 2.45418 2.04513 -83.90246 655.68214
|
|
7990.0000 -86.98635 -84.40536 2.58099 1.95188 -84.91919 537.52869
|
|
7995.0000 -87.64790 -84.53132 3.11658 1.97790 -84.63549 572.99714
|
|
8000.0000 -88.12159 -85.60466 2.51693 1.94645 -84.97839 558.99881
|
|
FREEZING PROCESS: loop number 33 T-loop= 556.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 556.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18477 1.07480 -0.32307
|
|
force_rgl> df(natom) -0.41133 0.96999 1.44371
|
|
8005.0000 -87.56052 -85.29125 2.26928 1.88624 -85.63484 498.69396
|
|
8010.0000 -87.54714 -85.27426 2.27288 1.92510 -85.21113 542.82330
|
|
8015.0000 -88.11579 -85.24224 2.87354 1.91949 -85.27230 507.10112
|
|
8020.0000 -88.04598 -85.25749 2.78849 1.91658 -85.30410 502.48307
|
|
8025.0000 -87.73898 -85.53754 2.20144 1.88356 -85.66410 458.43996
|
|
8030.0000 -87.75264 -85.11147 2.64118 1.90324 -85.44945 490.89483
|
|
8035.0000 -87.56630 -84.58331 2.98299 1.95794 -84.85315 543.06035
|
|
8040.0000 -87.22584 -84.58034 2.64550 1.98426 -84.56619 593.48837
|
|
8045.0000 -86.64582 -84.40366 2.24216 1.99461 -84.45333 592.58505
|
|
8050.0000 -86.50062 -83.99138 2.50924 2.03509 -84.01202 593.78211
|
|
8055.0000 -87.47076 -85.29193 2.17883 1.97667 -84.64893 543.45300
|
|
8060.0000 -87.81958 -85.29224 2.52734 1.91078 -85.36733 467.28427
|
|
8065.0000 -87.69557 -85.83883 1.85673 1.90895 -85.38729 469.94310
|
|
8070.0000 -86.74695 -84.01743 2.72952 1.93845 -85.06561 515.36000
|
|
8075.0000 -87.51443 -84.53795 2.97648 1.97078 -84.71311 553.00195
|
|
8080.0000 -87.51394 -84.30264 3.21129 2.00518 -84.33806 583.40798
|
|
8085.0000 -86.69441 -84.35595 2.33847 2.02581 -84.11318 614.77909
|
|
8090.0000 -86.83000 -84.08119 2.74882 2.02809 -84.08825 606.47275
|
|
8095.0000 -85.77744 -82.42795 3.34949 2.07489 -83.57807 598.80942
|
|
8100.0000 -86.41416 -83.78048 2.63368 2.08591 -83.45790 625.35081
|
|
8105.0000 -87.32768 -84.22005 3.10764 2.03581 -84.00408 607.60432
|
|
8110.0000 -87.34027 -84.24523 3.09504 2.01510 -84.22992 600.92208
|
|
8115.0000 -87.04231 -84.63377 2.40854 2.03856 -83.97418 608.19235
|
|
8120.0000 -87.79855 -85.57415 2.22439 1.95489 -84.88640 537.44429
|
|
8125.0000 -87.42166 -84.32842 3.09323 1.92681 -85.19251 512.66318
|
|
8130.0000 -87.46662 -83.97785 3.48877 1.94266 -85.01976 528.02840
|
|
8135.0000 -86.79719 -84.23055 2.56665 2.03065 -84.06036 611.02379
|
|
8140.0000 -87.08603 -84.47784 2.60820 1.96561 -84.76946 542.12130
|
|
8145.0000 -86.75319 -84.25498 2.49820 1.99665 -84.43104 581.78136
|
|
8150.0000 -86.49732 -84.05082 2.44650 2.01125 -84.27185 583.05189
|
|
8155.0000 -86.94174 -84.61595 2.32579 2.03118 -84.05465 610.80741
|
|
8160.0000 -87.63884 -85.25774 2.38110 1.90559 -85.42390 484.51187
|
|
8165.0000 -88.19139 -85.16517 3.02622 1.91630 -85.30712 534.85364
|
|
8170.0000 -87.11466 -84.88880 2.22586 1.92686 -85.19202 527.54377
|
|
8175.0000 -87.37555 -85.35800 2.01754 1.91472 -85.32431 531.72471
|
|
8180.0000 -87.43229 -84.78334 2.64895 1.91398 -85.33237 514.21500
|
|
8185.0000 -87.11422 -84.56310 2.55112 1.99964 -84.39853 575.78266
|
|
8190.0000 -87.10213 -85.00191 2.10023 1.98431 -84.56562 554.48383
|
|
8195.0000 -87.12756 -84.15405 2.97351 1.97811 -84.63319 560.05139
|
|
8200.0000 -86.98602 -83.60136 3.38466 2.05593 -83.78477 615.26310
|
|
8205.0000 -86.98947 -83.92972 3.05975 2.05964 -83.74431 635.66563
|
|
8210.0000 -87.61680 -84.29841 3.31839 2.01797 -84.19864 565.83090
|
|
8215.0000 -87.10893 -84.60952 2.49941 2.00726 -84.31536 572.90518
|
|
8220.0000 -86.81244 -84.45677 2.35567 1.99497 -84.44944 556.67675
|
|
8225.0000 -86.78459 -84.60590 2.17869 1.99583 -84.43998 548.69960
|
|
8230.0000 -87.28482 -84.91439 2.37044 2.00061 -84.38788 570.84223
|
|
8235.0000 -87.06082 -84.83865 2.22217 1.94788 -84.96286 473.33237
|
|
8240.0000 -87.16529 -84.72320 2.44209 1.98993 -84.50435 539.66397
|
|
8245.0000 -86.96175 -84.89697 2.06478 2.01142 -84.27000 583.94153
|
|
8250.0000 -87.14487 -84.15604 2.98883 2.00171 -84.37593 536.78042
|
|
FREEZING PROCESS: loop number 34 T-loop= 531.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 531.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63083 3.47753 2.94847
|
|
force_rgl> df(natom) 0.37294 3.04214 1.85254
|
|
8255.0000 -87.68078 -84.37692 3.30386 2.01082 -84.27659 627.63043
|
|
8260.0000 -86.76773 -84.06862 2.69911 2.00792 -84.30817 588.64746
|
|
8265.0000 -87.37792 -84.63364 2.74427 2.01510 -84.22992 626.50996
|
|
8270.0000 -87.11612 -84.78575 2.33037 1.98709 -84.53529 542.33036
|
|
8275.0000 -87.56979 -85.68527 1.88452 1.92142 -85.25125 494.15234
|
|
8280.0000 -87.73666 -85.30865 2.42801 1.89336 -85.55723 479.52140
|
|
8285.0000 -87.19413 -84.85320 2.34093 1.93140 -85.14243 525.49073
|
|
8290.0000 -87.58773 -85.74830 1.83943 1.89699 -85.51764 501.19776
|
|
8295.0000 -87.86332 -85.75673 2.10659 1.86575 -85.85827 459.66170
|
|
8300.0000 -87.53363 -85.35549 2.17813 1.88933 -85.60112 473.10777
|
|
8305.0000 -87.88870 -86.19812 1.69058 1.87464 -85.76134 458.39462
|
|
8310.0000 -87.89077 -85.61604 2.27473 1.88565 -85.64127 462.87793
|
|
8315.0000 -87.11550 -84.34673 2.76877 1.95934 -84.83781 530.46256
|
|
8320.0000 -87.40799 -84.41404 2.99395 1.97624 -84.65360 538.13082
|
|
8325.0000 -87.52450 -85.09728 2.42723 1.97007 -84.72087 526.16715
|
|
8330.0000 -87.57329 -84.98401 2.58927 1.95831 -84.84913 526.11795
|
|
8335.0000 -87.10471 -85.19667 1.90804 1.92759 -85.18405 475.37715
|
|
8340.0000 -87.02439 -84.59076 2.43364 1.92330 -85.23074 482.37569
|
|
8345.0000 -87.32641 -84.28844 3.03797 2.00526 -84.33715 578.79751
|
|
8350.0000 -86.86445 -83.97176 2.89268 2.03797 -83.98055 619.38198
|
|
8355.0000 -87.09453 -84.41265 2.68188 2.03744 -83.98641 604.25144
|
|
8360.0000 -87.38727 -84.47088 2.91639 2.02389 -84.13411 570.33996
|
|
8365.0000 -87.29287 -84.41393 2.87895 1.98080 -84.60385 553.14138
|
|
8370.0000 -87.11968 -84.81299 2.30669 1.98481 -84.56018 565.19324
|
|
8375.0000 -87.39536 -85.25363 2.14173 1.97246 -84.69480 557.68304
|
|
8380.0000 -87.31946 -85.23455 2.08490 1.93678 -85.08387 508.21545
|
|
8385.0000 -87.70216 -85.07215 2.63001 1.93722 -85.07901 517.61403
|
|
8390.0000 -87.73057 -85.44955 2.28101 1.93287 -85.12645 510.45682
|
|
8395.0000 -87.42160 -85.04916 2.37244 1.90157 -85.46774 502.23599
|
|
8400.0000 -87.17297 -84.55131 2.62166 1.96306 -84.79733 569.42685
|
|
8405.0000 -87.22898 -84.69524 2.53374 2.00168 -84.37623 584.93027
|
|
8410.0000 -86.93579 -84.32581 2.60998 1.99717 -84.42537 567.23205
|
|
8415.0000 -87.26686 -84.37037 2.89649 1.99434 -84.45627 576.04971
|
|
8420.0000 -86.52910 -84.47069 2.05841 2.00245 -84.36782 580.63963
|
|
8425.0000 -87.24759 -84.46524 2.78236 2.01335 -84.24903 551.31819
|
|
8430.0000 -87.15306 -84.55021 2.60286 2.01346 -84.24779 577.77554
|
|
8435.0000 -87.48989 -84.82596 2.66393 1.95354 -84.90113 530.99864
|
|
8440.0000 -87.43403 -84.59845 2.83558 1.96427 -84.78413 549.25532
|
|
8445.0000 -87.58734 -84.43482 3.15252 2.00425 -84.34817 607.00249
|
|
8450.0000 -87.72870 -85.15936 2.56935 1.91935 -85.27389 484.13549
|
|
8455.0000 -86.40972 -83.83733 2.57239 2.04653 -83.88729 609.58614
|
|
8460.0000 -87.37987 -84.63205 2.74783 1.96931 -84.72915 550.08663
|
|
8465.0000 -87.77300 -85.25161 2.52140 1.94334 -85.01228 506.40691
|
|
8470.0000 -86.68379 -83.93690 2.74690 1.97022 -84.71926 523.02952
|
|
8475.0000 -86.76362 -84.02228 2.74134 2.03943 -83.96471 609.52004
|
|
8480.0000 -87.78959 -85.42797 2.36162 1.94603 -84.98302 518.69612
|
|
8485.0000 -86.97976 -84.57926 2.40049 1.95317 -84.90513 525.12111
|
|
8490.0000 -87.02535 -84.12634 2.89901 2.00614 -84.32764 581.36771
|
|
8495.0000 -86.72126 -83.85348 2.86778 2.01165 -84.26757 593.52378
|
|
8500.0000 -87.59229 -85.02238 2.56991 2.00443 -84.34622 583.64826
|
|
FREEZING PROCESS: loop number 35 T-loop= 506.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 506.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.50701 1.81845 0.77972
|
|
force_rgl> df(natom) 0.30156 -1.62879 0.53539
|
|
8505.0000 -87.32307 -84.57778 2.74529 1.94841 -84.95697 514.03753
|
|
8510.0000 -87.23498 -84.97785 2.25713 1.95261 -84.91120 519.39426
|
|
8515.0000 -87.56896 -85.23116 2.33780 1.92147 -85.25074 511.99901
|
|
8520.0000 -87.45614 -85.00093 2.45521 1.93722 -85.07898 512.83675
|
|
8525.0000 -87.16682 -84.95544 2.21139 1.92648 -85.19609 518.74294
|
|
8530.0000 -87.44731 -85.30681 2.14050 1.91085 -85.36655 461.68797
|
|
8535.0000 -87.79919 -85.22632 2.57287 1.94621 -84.98104 492.76159
|
|
8540.0000 -87.76491 -85.43838 2.32653 1.90141 -85.46941 507.47559
|
|
8545.0000 -87.51926 -85.57361 1.94565 1.88155 -85.68593 485.62620
|
|
8550.0000 -87.70931 -85.02979 2.67952 1.94775 -84.96418 525.24849
|
|
8555.0000 -86.96355 -84.24815 2.71541 1.97261 -84.69322 545.87240
|
|
8560.0000 -86.77085 -84.61641 2.15444 1.99126 -84.48981 538.06621
|
|
8565.0000 -87.00038 -84.83142 2.16896 1.97945 -84.61857 562.52869
|
|
8570.0000 -87.70255 -85.60921 2.09334 1.90619 -85.41729 459.82617
|
|
8575.0000 -86.81409 -84.60110 2.21299 1.92418 -85.22115 516.68518
|
|
8580.0000 -88.34629 -85.53421 2.81208 1.93622 -85.08994 535.73176
|
|
8585.0000 -88.13045 -85.63661 2.49384 1.91077 -85.36743 498.85595
|
|
8590.0000 -87.56223 -85.56779 1.99444 1.89372 -85.55327 496.45733
|
|
8595.0000 -87.52405 -85.07293 2.45112 1.92736 -85.18655 526.27923
|
|
8600.0000 -88.66382 -86.27206 2.39175 1.90707 -85.40779 504.46421
|
|
8605.0000 -87.53432 -85.30038 2.23394 1.84341 -86.10178 431.04584
|
|
8610.0000 -87.38858 -84.88568 2.50291 1.92443 -85.21849 526.19662
|
|
8615.0000 -87.74355 -85.20222 2.54133 1.96562 -84.76943 545.29373
|
|
8620.0000 -88.10028 -85.68157 2.41871 1.88563 -85.64149 473.44105
|
|
8625.0000 -88.01075 -85.70066 2.31009 1.88299 -85.67028 475.06455
|
|
8630.0000 -87.33899 -84.88966 2.44934 1.94577 -84.98584 512.36805
|
|
8635.0000 -87.59691 -84.26319 3.33372 1.97924 -84.62090 547.63727
|
|
8640.0000 -87.85287 -85.47296 2.37991 1.95705 -84.86285 526.68447
|
|
8645.0000 -87.85337 -85.53160 2.32177 1.89538 -85.53516 475.92285
|
|
8650.0000 -88.14009 -85.92678 2.21331 1.90230 -85.45980 493.70809
|
|
8655.0000 -88.12215 -86.41988 1.70226 1.86732 -85.84109 479.16357
|
|
8660.0000 -87.63357 -85.34750 2.28607 1.86028 -85.91788 455.90046
|
|
8665.0000 -87.68559 -84.72379 2.96180 1.97917 -84.62170 563.71877
|
|
8670.0000 -87.18824 -84.77519 2.41305 1.94799 -84.96163 514.16402
|
|
8675.0000 -87.92552 -85.77076 2.15476 1.93258 -85.12966 492.38625
|
|
8680.0000 -87.79473 -85.39354 2.40119 1.88127 -85.68900 447.24790
|
|
8685.0000 -87.71386 -85.45720 2.25666 1.88641 -85.63300 463.00113
|
|
8690.0000 -87.99034 -86.03623 1.95411 1.91512 -85.31994 508.38567
|
|
8695.0000 -87.46447 -85.20141 2.26306 1.89789 -85.50784 472.75993
|
|
8700.0000 -87.42270 -85.06258 2.36013 1.90969 -85.37921 472.43279
|
|
8705.0000 -87.67591 -85.42913 2.24677 1.90580 -85.42164 485.35195
|
|
8710.0000 -87.95683 -85.80812 2.14871 1.90500 -85.43026 470.58321
|
|
8715.0000 -87.52520 -85.81742 1.70778 1.86951 -85.81730 439.96597
|
|
8720.0000 -87.47401 -85.28919 2.18482 1.90737 -85.40445 482.11646
|
|
8725.0000 -87.14396 -85.15652 1.98744 1.93436 -85.11026 518.45932
|
|
8730.0000 -87.57572 -84.54403 3.03169 1.97741 -84.64084 569.46456
|
|
8735.0000 -87.76367 -85.33901 2.42467 1.97619 -84.65416 555.90293
|
|
8740.0000 -87.42357 -85.03273 2.39084 1.95075 -84.93151 520.81477
|
|
8745.0000 -87.70832 -85.04109 2.66722 1.91002 -85.37562 481.15304
|
|
8750.0000 -87.64620 -85.91567 1.73053 1.92138 -85.25172 496.67921
|
|
FREEZING PROCESS: loop number 36 T-loop= 481.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 481.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.07794 1.32397 -0.11849
|
|
force_rgl> df(natom) 3.90239 -0.79712 1.95201
|
|
8755.0000 -87.31596 -84.87507 2.44089 1.87156 -85.79488 460.86584
|
|
8760.0000 -87.37718 -84.80742 2.56976 1.97339 -84.68468 557.68481
|
|
8765.0000 -87.10872 -85.11338 1.99534 1.91425 -85.32945 490.50054
|
|
8770.0000 -88.35543 -86.11065 2.24479 1.88380 -85.66147 472.61595
|
|
8775.0000 -87.79128 -85.57785 2.21342 1.88085 -85.69364 476.20555
|
|
8780.0000 -87.46867 -85.05515 2.41353 1.91150 -85.35946 479.23760
|
|
8785.0000 -87.46404 -85.00417 2.45987 1.94779 -84.96378 514.20813
|
|
8790.0000 -87.34771 -85.33206 2.01565 1.95585 -84.87592 510.22864
|
|
8795.0000 -87.24373 -84.70472 2.53901 1.94994 -84.94032 500.77979
|
|
8800.0000 -87.76745 -85.82135 1.94610 1.94827 -84.95860 514.22332
|
|
8805.0000 -88.17407 -85.32767 2.84641 1.90432 -85.43776 469.42774
|
|
8810.0000 -87.66174 -85.50032 2.16142 1.90762 -85.40170 508.38038
|
|
8815.0000 -88.27566 -86.12854 2.14712 1.90122 -85.47157 489.28135
|
|
8820.0000 -87.98324 -86.02952 1.95371 1.85412 -85.98509 429.00288
|
|
8825.0000 -87.46923 -85.07066 2.39857 1.87596 -85.74696 450.65354
|
|
8830.0000 -87.58285 -85.47892 2.10394 1.91624 -85.30772 505.89392
|
|
8835.0000 -87.53783 -85.05409 2.48374 1.92915 -85.16699 508.07886
|
|
8840.0000 -87.17880 -85.25810 1.92070 1.92442 -85.21863 501.76805
|
|
8845.0000 -87.23451 -85.06021 2.17431 1.94475 -84.99692 503.07109
|
|
8850.0000 -86.63042 -84.60601 2.02441 1.94504 -84.99379 513.50697
|
|
8855.0000 -87.82972 -85.25651 2.57321 1.96598 -84.76548 531.18168
|
|
8860.0000 -87.56148 -85.05851 2.50297 1.92098 -85.25609 507.24758
|
|
8865.0000 -88.12127 -85.41107 2.71020 1.91630 -85.30712 521.68480
|
|
8870.0000 -88.03540 -86.11696 1.91844 1.86946 -85.81783 456.82766
|
|
8875.0000 -87.61477 -85.67325 1.94152 1.86702 -85.84444 454.88692
|
|
8880.0000 -88.09677 -85.95409 2.14268 1.87790 -85.72575 456.08998
|
|
8885.0000 -87.04441 -84.63588 2.40853 1.92231 -85.24156 480.96365
|
|
8890.0000 -86.94635 -84.33072 2.61564 1.97560 -84.66057 550.06514
|
|
8895.0000 -86.64529 -84.00352 2.64177 1.99427 -84.45708 574.88017
|
|
8900.0000 -87.03975 -84.79469 2.24506 1.99737 -84.42319 594.49215
|
|
8905.0000 -87.73636 -85.58807 2.14829 1.92729 -85.18725 527.11978
|
|
8910.0000 -88.32959 -85.68227 2.64733 1.87009 -85.81095 475.56779
|
|
8915.0000 -87.64261 -85.39282 2.24980 1.85687 -85.95506 451.08706
|
|
8920.0000 -87.95632 -85.87230 2.08402 1.85738 -85.94950 464.67948
|
|
8925.0000 -87.76314 -85.77872 1.98442 1.86095 -85.91057 448.99059
|
|
8930.0000 -87.31221 -85.43152 1.88069 1.90313 -85.45074 473.62200
|
|
8935.0000 -86.97224 -84.92638 2.04586 1.93705 -85.08092 511.39793
|
|
8940.0000 -88.15532 -85.63514 2.52018 1.88203 -85.68073 487.58151
|
|
8945.0000 -87.84238 -85.51015 2.33224 1.89376 -85.55281 486.08292
|
|
8950.0000 -88.11740 -85.98777 2.12962 1.89183 -85.57387 481.50933
|
|
8955.0000 -87.79482 -85.76828 2.02653 1.88851 -85.61005 485.66475
|
|
8960.0000 -87.38178 -85.13742 2.24437 1.89003 -85.59352 477.58931
|
|
8965.0000 -87.19323 -85.07084 2.12239 1.94132 -85.03430 499.02133
|
|
8970.0000 -87.89638 -85.00497 2.89141 1.93126 -85.14397 520.62099
|
|
8975.0000 -87.36753 -85.00786 2.35966 1.91768 -85.29203 513.36806
|
|
8980.0000 -87.60210 -84.80534 2.79676 1.96189 -84.81006 557.35880
|
|
8985.0000 -88.59509 -86.34904 2.24605 1.89631 -85.52510 507.30608
|
|
8990.0000 -88.07372 -85.47290 2.60082 1.84865 -86.04470 461.56815
|
|
8995.0000 -88.46905 -86.35654 2.11251 1.84153 -86.12230 452.63136
|
|
9000.0000 -88.22300 -85.68580 2.53720 1.83216 -86.22447 453.59288
|
|
FREEZING PROCESS: loop number 37 T-loop= 456.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 456.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55037 -1.44255 -1.75888
|
|
force_rgl> df(natom) 0.81253 0.51727 0.49167
|
|
9005.0000 -88.20473 -85.88192 2.32281 1.88469 -85.65170 506.07456
|
|
9010.0000 -87.91908 -85.63848 2.28059 1.86649 -85.85020 485.43603
|
|
9015.0000 -88.00620 -85.74566 2.26054 1.87451 -85.76279 493.35151
|
|
9020.0000 -87.95650 -86.03412 1.92239 1.84395 -86.09591 453.35074
|
|
9025.0000 -88.46124 -86.48442 1.97682 1.81177 -86.44673 410.59505
|
|
9030.0000 -88.18651 -85.99253 2.19398 1.81976 -86.35965 406.64170
|
|
9035.0000 -88.44263 -85.67282 2.76981 1.86243 -85.89449 457.80901
|
|
9040.0000 -88.52737 -85.80331 2.72407 1.86077 -85.91252 475.76906
|
|
9045.0000 -88.38779 -85.93678 2.45101 1.86102 -85.90978 473.42234
|
|
9050.0000 -88.07021 -85.97987 2.09034 1.87200 -85.79013 473.13179
|
|
9055.0000 -88.16623 -85.99287 2.17337 1.86893 -85.82361 475.31719
|
|
9060.0000 -88.09258 -86.17472 1.91786 1.82348 -86.31907 411.98629
|
|
9065.0000 -88.56563 -86.19088 2.37475 1.83444 -86.19957 405.11451
|
|
9070.0000 -87.76914 -85.44907 2.32006 1.87327 -85.77621 451.53704
|
|
9075.0000 -88.15302 -85.54663 2.60639 1.88326 -85.66737 478.10044
|
|
9080.0000 -88.01982 -86.07934 1.94047 1.89532 -85.53583 497.42973
|
|
9085.0000 -88.30115 -86.14455 2.15660 1.84358 -86.09994 418.55628
|
|
9090.0000 -87.71397 -85.44245 2.27152 1.87902 -85.71356 459.70770
|
|
9095.0000 -88.25888 -86.12815 2.13073 1.85097 -86.01934 439.90692
|
|
9100.0000 -88.32829 -86.14252 2.18577 1.81111 -86.45400 389.06477
|
|
9105.0000 -87.80793 -85.39188 2.41604 1.89315 -85.55950 468.76243
|
|
9110.0000 -87.67551 -85.65804 2.01747 1.89008 -85.59298 445.98396
|
|
9115.0000 -87.57308 -85.73655 1.83653 1.88721 -85.62426 457.82320
|
|
9120.0000 -86.76809 -84.74499 2.02310 1.91840 -85.28418 484.69214
|
|
9125.0000 -87.24032 -85.65018 1.59014 1.91861 -85.28189 476.32683
|
|
9130.0000 -88.03102 -86.07204 1.95897 1.89133 -85.57932 485.46596
|
|
9135.0000 -88.81557 -86.26739 2.54819 1.83818 -86.15883 439.19837
|
|
9140.0000 -88.33928 -86.30609 2.03318 1.83127 -86.23418 426.90989
|
|
9145.0000 -87.65343 -85.40374 2.24969 1.87610 -85.74542 493.63159
|
|
9150.0000 -87.78355 -85.41491 2.36864 1.88706 -85.62590 496.15177
|
|
9155.0000 -87.52753 -85.39331 2.13422 1.92789 -85.18074 507.12019
|
|
9160.0000 -88.31568 -86.16930 2.14638 1.87944 -85.70899 459.95746
|
|
9165.0000 -88.11133 -85.59682 2.51451 1.85723 -85.95116 430.11633
|
|
9170.0000 -87.88032 -85.97964 1.90067 1.85937 -85.92785 465.38966
|
|
9175.0000 -88.16928 -86.12349 2.04579 1.83766 -86.16445 419.86760
|
|
9180.0000 -88.30842 -86.29390 2.01452 1.81278 -86.43573 400.45401
|
|
9185.0000 -88.58919 -86.40786 2.18133 1.83170 -86.22945 422.62918
|
|
9190.0000 -88.21348 -86.31069 1.90279 1.83028 -86.24491 442.17575
|
|
9195.0000 -87.96594 -85.98264 1.98330 1.85342 -85.99268 468.75895
|
|
9200.0000 -87.75122 -85.51528 2.23594 1.88827 -85.61266 486.67319
|
|
9205.0000 -87.12114 -84.97988 2.14126 1.92479 -85.21455 493.72626
|
|
9210.0000 -87.61895 -85.47233 2.14662 1.92651 -85.19581 484.76428
|
|
9215.0000 -87.88966 -85.13363 2.75603 1.92362 -85.22731 490.47332
|
|
9220.0000 -88.24912 -86.11448 2.13464 1.89643 -85.52375 472.66566
|
|
9225.0000 -87.80566 -85.88216 1.92350 1.85526 -85.97264 432.55000
|
|
9230.0000 -88.53571 -86.33323 2.20247 1.84022 -86.13654 420.51046
|
|
9235.0000 -88.04265 -85.81622 2.22643 1.83865 -86.15370 415.86024
|
|
9240.0000 -87.44285 -85.32137 2.12148 1.93271 -85.12821 515.51103
|
|
9245.0000 -87.79575 -85.75145 2.04430 1.90829 -85.39448 486.33327
|
|
9250.0000 -87.98769 -85.95592 2.03177 1.85902 -85.93164 423.92342
|
|
FREEZING PROCESS: loop number 38 T-loop= 431.00000000000000
|
|
main_MD> interactions number 38 at Temperature= 431.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06252 0.85788 -1.63469
|
|
force_rgl> df(natom) -1.29433 -1.77314 -0.59883
|
|
9255.0000 -87.71370 -85.45627 2.25743 1.88108 -85.69106 481.25461
|
|
9260.0000 -87.46466 -85.36657 2.09809 1.91540 -85.31695 494.05240
|
|
9265.0000 -87.90612 -86.05740 1.84871 1.90034 -85.48111 462.33166
|
|
9270.0000 -88.33248 -86.62993 1.70255 1.83027 -86.24505 431.30096
|
|
9275.0000 -88.17723 -86.25398 1.92324 1.79704 -86.60732 408.50688
|
|
9280.0000 -88.47375 -86.13315 2.34059 1.82105 -86.34562 446.84802
|
|
9285.0000 -88.35792 -85.91417 2.44375 1.83700 -86.17172 445.97514
|
|
9290.0000 -88.32235 -86.21947 2.10288 1.84016 -86.13723 467.99647
|
|
9295.0000 -88.59766 -86.56392 2.03375 1.83920 -86.14772 454.66463
|
|
9300.0000 -88.34188 -86.60640 1.73548 1.79492 -86.63051 411.77572
|
|
9305.0000 -88.43009 -86.50940 1.92068 1.80400 -86.53148 419.58654
|
|
9310.0000 -87.99880 -86.08913 1.90967 1.82756 -86.27458 440.27430
|
|
9315.0000 -87.86947 -85.74896 2.12051 1.86901 -85.82273 477.73640
|
|
9320.0000 -88.06368 -85.76779 2.29589 1.87620 -85.74432 458.12877
|
|
9325.0000 -87.84952 -85.91455 1.93497 1.85613 -85.96312 452.01674
|
|
9330.0000 -88.43496 -86.58573 1.84923 1.81251 -86.43868 398.27037
|
|
9335.0000 -87.99065 -86.07691 1.91374 1.85217 -86.00635 435.45012
|
|
9340.0000 -88.33285 -86.44769 1.88516 1.81197 -86.44459 397.92205
|
|
9345.0000 -88.25039 -85.98848 2.26191 1.83282 -86.21728 414.68818
|
|
9350.0000 -88.53522 -86.81029 1.72492 1.82853 -86.26399 421.12333
|
|
9355.0000 -88.92862 -87.06408 1.86454 1.81079 -86.45741 403.32949
|
|
9360.0000 -88.43111 -86.55047 1.88064 1.75431 -87.07324 355.91064
|
|
9365.0000 -88.16936 -86.63413 1.53522 1.80210 -86.55223 392.18377
|
|
9370.0000 -88.67307 -86.89312 1.77996 1.78056 -86.78708 377.02578
|
|
9375.0000 -88.30609 -86.40762 1.89847 1.80639 -86.50539 422.28358
|
|
9380.0000 -88.03821 -86.43656 1.60166 1.81650 -86.39520 427.95074
|
|
9385.0000 -87.69435 -85.60054 2.09381 1.87031 -85.80856 474.27304
|
|
9390.0000 -87.72585 -85.51307 2.21279 1.90808 -85.39669 498.78519
|
|
9395.0000 -87.47770 -85.45697 2.02073 1.91696 -85.29990 502.27136
|
|
9400.0000 -88.50701 -86.08326 2.42375 1.88973 -85.59684 483.46564
|
|
9405.0000 -88.25632 -86.54158 1.71474 1.81823 -86.37638 405.99926
|
|
9410.0000 -88.35832 -85.80359 2.55473 1.84748 -86.05744 435.13431
|
|
9415.0000 -88.12256 -85.82728 2.29528 1.87167 -85.79371 482.65229
|
|
9420.0000 -88.50468 -86.69397 1.81071 1.83219 -86.22416 424.15348
|
|
9425.0000 -88.82885 -86.79953 2.02932 1.78349 -86.75507 399.05760
|
|
9430.0000 -88.18904 -85.96296 2.22608 1.83535 -86.18968 429.83745
|
|
9435.0000 -87.84250 -85.73728 2.10522 1.83907 -86.14918 427.64394
|
|
9440.0000 -87.94304 -86.14022 1.80283 1.83984 -86.14079 398.63546
|
|
9445.0000 -87.95589 -86.20375 1.75214 1.84558 -86.07819 432.13129
|
|
9450.0000 -88.00287 -86.34328 1.65959 1.83368 -86.20787 410.18639
|
|
9455.0000 -88.19266 -86.51069 1.68197 1.80223 -86.55077 372.78533
|
|
9460.0000 -88.01561 -86.09456 1.92105 1.81523 -86.40909 390.35593
|
|
9465.0000 -88.59694 -87.00388 1.59305 1.82047 -86.35188 401.57871
|
|
9470.0000 -88.22535 -86.01169 2.21365 1.83057 -86.24178 430.77150
|
|
9475.0000 -88.31383 -85.99000 2.32383 1.81102 -86.45497 429.66864
|
|
9480.0000 -88.26187 -86.27832 1.98355 1.81064 -86.45907 420.24271
|
|
9485.0000 -88.83667 -86.46633 2.37035 1.79861 -86.59028 412.07563
|
|
9490.0000 -88.33883 -86.12010 2.21872 1.83167 -86.22978 450.99736
|
|
9495.0000 -88.39322 -85.80545 2.58777 1.86139 -85.90582 474.13131
|
|
9500.0000 -88.18418 -85.69594 2.48824 1.87316 -85.77742 486.40258
|
|
FREEZING PROCESS: loop number 39 T-loop= 406.00000000000000
|
|
main_MD> interactions number 39 at Temperature= 406.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.05237 -0.78959 -1.91606
|
|
force_rgl> df(natom) 0.71530 -0.11444 -0.90762
|
|
9505.0000 -88.54567 -85.95376 2.59191 1.84660 -86.06706 463.93717
|
|
9510.0000 -88.61377 -86.56968 2.04410 1.84249 -86.11181 438.90247
|
|
9515.0000 -88.64685 -86.86210 1.78475 1.79347 -86.64627 396.72181
|
|
9520.0000 -88.29495 -86.55612 1.73883 1.78275 -86.76322 369.25287
|
|
9525.0000 -88.30024 -86.15454 2.14569 1.81749 -86.38443 401.71051
|
|
9530.0000 -88.10464 -85.92691 2.17773 1.85007 -86.02916 447.00289
|
|
9535.0000 -88.12450 -85.82608 2.29842 1.87951 -85.70822 464.86328
|
|
9540.0000 -87.69118 -85.65847 2.03270 1.86989 -85.81309 438.19172
|
|
9545.0000 -87.73915 -86.11250 1.62665 1.87910 -85.71271 457.27927
|
|
9550.0000 -88.33645 -86.80461 1.53183 1.80167 -86.55693 382.46349
|
|
9555.0000 -88.55564 -86.74566 1.80998 1.80205 -86.55280 391.49282
|
|
9560.0000 -88.73883 -86.69165 2.04717 1.77183 -86.88225 340.54861
|
|
9565.0000 -88.08971 -86.21615 1.87356 1.81515 -86.40996 397.48335
|
|
9570.0000 -88.02093 -86.25095 1.76998 1.83339 -86.21105 413.07655
|
|
9575.0000 -88.52241 -86.65556 1.86686 1.83176 -86.22887 426.80800
|
|
9580.0000 -88.39542 -86.53778 1.85763 1.77791 -86.81596 372.59025
|
|
9585.0000 -88.54317 -86.74617 1.79700 1.81320 -86.43116 393.63688
|
|
9590.0000 -88.13313 -86.31884 1.81429 1.80205 -86.55275 399.61525
|
|
9595.0000 -88.74599 -86.80430 1.94170 1.78426 -86.74667 369.12681
|
|
9600.0000 -88.07052 -85.72674 2.34378 1.81442 -86.41783 409.23246
|
|
9605.0000 -88.15849 -85.84406 2.31443 1.86081 -85.91210 480.28823
|
|
9610.0000 -88.40935 -85.93295 2.47640 1.88450 -85.65378 492.73008
|
|
9615.0000 -88.85862 -87.18801 1.67061 1.79603 -86.61843 405.57531
|
|
9620.0000 -88.19431 -86.60654 1.58776 1.77333 -86.86586 375.49854
|
|
9625.0000 -88.37409 -86.76431 1.60978 1.78803 -86.70563 395.01796
|
|
9630.0000 -88.40432 -86.55059 1.85373 1.78747 -86.71176 405.94192
|
|
9635.0000 -88.26396 -86.56342 1.70055 1.80363 -86.53556 400.98729
|
|
9640.0000 -88.68881 -86.85497 1.83385 1.79595 -86.61923 406.66274
|
|
9645.0000 -88.82513 -87.12809 1.69704 1.78048 -86.78790 393.56854
|
|
9650.0000 -88.51193 -86.35311 2.15882 1.77465 -86.85151 380.67145
|
|
9655.0000 -88.24097 -86.13161 2.10936 1.82115 -86.34451 437.77485
|
|
9660.0000 -88.51692 -86.63335 1.88357 1.83290 -86.21640 455.92535
|
|
9665.0000 -87.81774 -86.36060 1.45715 1.79144 -86.66840 414.97019
|
|
9670.0000 -88.43497 -86.43979 1.99518 1.80263 -86.54642 395.89626
|
|
9675.0000 -88.32734 -86.10007 2.22727 1.83438 -86.20024 422.81492
|
|
9680.0000 -88.29090 -86.60211 1.68879 1.80733 -86.49513 407.53841
|
|
9685.0000 -88.18074 -85.56268 2.61806 1.85504 -85.97499 459.31122
|
|
9690.0000 -88.33904 -86.43363 1.90541 1.82900 -86.25889 411.83210
|
|
9695.0000 -87.80041 -86.18141 1.61899 1.82344 -86.31957 417.06296
|
|
9700.0000 -87.99171 -86.44985 1.54187 1.82449 -86.30809 411.57504
|
|
9705.0000 -87.76800 -85.99673 1.77127 1.81273 -86.43631 389.73785
|
|
9710.0000 -88.05306 -86.41157 1.64150 1.83290 -86.21635 402.42471
|
|
9715.0000 -87.83344 -85.88999 1.94346 1.82979 -86.25033 417.26563
|
|
9720.0000 -87.66445 -85.73643 1.92802 1.83483 -86.19539 424.52493
|
|
9725.0000 -88.14255 -85.91514 2.22741 1.85059 -86.02358 447.98525
|
|
9730.0000 -88.74670 -86.57019 2.17651 1.81236 -86.44038 417.99197
|
|
9735.0000 -88.37641 -86.83747 1.53894 1.78871 -86.69817 402.37327
|
|
9740.0000 -88.88588 -86.60735 2.27854 1.78580 -86.72989 393.35685
|
|
9745.0000 -88.02741 -85.96998 2.05743 1.83326 -86.21249 439.50429
|
|
9750.0000 -87.77062 -86.04869 1.72193 1.86056 -85.91478 448.82579
|
|
FREEZING PROCESS: loop number 40 T-loop= 381.00000000000000
|
|
main_MD> interactions number 40 at Temperature= 381.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.47668 -0.44402 -2.10581
|
|
force_rgl> df(natom) -1.91907 -0.24314 -1.45340
|
|
9755.0000 -88.56642 -86.56907 1.99735 1.81007 -86.46529 392.52655
|
|
9760.0000 -88.55246 -86.46188 2.09058 1.79782 -86.59885 378.02122
|
|
9765.0000 -88.35958 -86.84692 1.51267 1.77866 -86.80774 360.29450
|
|
9770.0000 -88.47627 -86.72048 1.75579 1.77362 -86.86266 347.29916
|
|
9775.0000 -88.47626 -86.47725 1.99901 1.76595 -86.94632 349.12508
|
|
9780.0000 -88.40112 -86.44479 1.95633 1.82867 -86.26256 402.60252
|
|
9785.0000 -88.19453 -86.63186 1.56267 1.80382 -86.53340 384.33652
|
|
9790.0000 -88.51906 -86.94331 1.57574 1.78015 -86.79148 374.70855
|
|
9795.0000 -88.29347 -86.80239 1.49108 1.76226 -86.98655 356.05819
|
|
9800.0000 -88.42266 -86.47810 1.94456 1.79469 -86.63297 388.74223
|
|
9805.0000 -88.54960 -86.77222 1.77738 1.78444 -86.74469 388.77489
|
|
9810.0000 -88.75429 -86.57357 2.18072 1.77711 -86.82465 399.22949
|
|
9815.0000 -88.76407 -86.90085 1.86322 1.77484 -86.84939 377.51927
|
|
9820.0000 -88.63276 -86.98678 1.64599 1.75971 -87.01432 377.37699
|
|
9825.0000 -88.48386 -86.98690 1.49695 1.74595 -87.16440 348.90804
|
|
9830.0000 -88.87821 -86.95095 1.92726 1.77296 -86.86989 383.90286
|
|
9835.0000 -88.94999 -87.56349 1.38650 1.75303 -87.08723 365.85092
|
|
9840.0000 -88.63526 -87.19576 1.43951 1.73678 -87.26436 341.93438
|
|
9845.0000 -88.79658 -86.95882 1.83776 1.75779 -87.03531 373.26071
|
|
9850.0000 -88.02709 -86.10531 1.92178 1.78270 -86.76370 389.75988
|
|
9855.0000 -88.62562 -86.35331 2.27232 1.83532 -86.18997 451.24664
|
|
9860.0000 -88.26216 -86.26923 1.99294 1.82280 -86.32650 424.64947
|
|
9865.0000 -88.23942 -86.35727 1.88216 1.80821 -86.48558 401.73388
|
|
9870.0000 -88.24406 -86.56328 1.68078 1.79138 -86.66909 377.56886
|
|
9875.0000 -88.01985 -86.42765 1.59220 1.81653 -86.39484 398.30906
|
|
9880.0000 -88.20106 -86.29704 1.90402 1.80332 -86.53893 385.67391
|
|
9885.0000 -88.66908 -87.02747 1.64161 1.77984 -86.79491 365.12600
|
|
9890.0000 -88.99319 -87.02580 1.96740 1.76435 -86.96375 370.09001
|
|
9895.0000 -88.68962 -87.27682 1.41280 1.74598 -87.16409 360.12054
|
|
9900.0000 -88.43789 -87.09920 1.33870 1.74777 -87.14451 361.45784
|
|
9905.0000 -88.29525 -86.72970 1.56555 1.79054 -86.67822 411.64977
|
|
9910.0000 -88.95675 -86.96794 1.98881 1.76128 -86.99730 374.98100
|
|
9915.0000 -88.77194 -87.12477 1.64717 1.77613 -86.83532 393.40754
|
|
9920.0000 -88.99999 -87.62210 1.37789 1.75035 -87.11640 364.80099
|
|
9925.0000 -88.76368 -86.59160 2.17207 1.74863 -87.13522 364.78446
|
|
9930.0000 -88.69839 -86.89200 1.80638 1.79984 -86.57684 426.69685
|
|
9935.0000 -88.54458 -86.69781 1.84676 1.76315 -86.97689 386.39307
|
|
9940.0000 -88.58272 -87.05512 1.52760 1.76365 -86.97144 387.18532
|
|
9945.0000 -88.61934 -87.01337 1.60596 1.76185 -86.99108 381.19508
|
|
9950.0000 -88.77979 -86.94949 1.83030 1.75101 -87.10923 363.41974
|
|
9955.0000 -88.66091 -86.91968 1.74124 1.77258 -86.87402 368.48510
|
|
9960.0000 -88.10069 -86.21559 1.88509 1.79026 -86.68131 387.21744
|
|
9965.0000 -88.04448 -86.03143 2.01305 1.83434 -86.20064 453.93612
|
|
9970.0000 -88.27895 -86.24296 2.03599 1.83932 -86.14640 440.90153
|
|
9975.0000 -87.96507 -86.02698 1.93809 1.85196 -86.00861 430.91770
|
|
9980.0000 -88.24847 -86.48678 1.76169 1.83104 -86.23666 403.90665
|
|
9985.0000 -89.16470 -87.05302 2.11168 1.79275 -86.65416 388.82916
|
|
9990.0000 -88.61267 -86.96152 1.65115 1.77172 -86.88339 346.62009
|
|
9995.0000 -88.97119 -87.43401 1.53719 1.74858 -87.13568 323.88186
|
|
10000.0000 -88.35811 -86.60660 1.75151 1.77037 -86.89816 346.78713
|
|
FREEZING PROCESS: loop number 41 T-loop= 356.00000000000000
|
|
main_MD> interactions number 41 at Temperature= 356.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.19582 0.42526 2.13531
|
|
force_rgl> df(natom) -0.92354 -2.93481 -0.10933
|
|
10005.0000 -88.64009 -87.11993 1.52016 1.76607 -86.94498 347.46619
|
|
10010.0000 -88.32511 -86.98008 1.34503 1.75304 -87.08705 344.77941
|
|
10015.0000 -88.42049 -86.57087 1.84961 1.79283 -86.65331 395.30670
|
|
10020.0000 -88.15574 -86.45319 1.70255 1.79054 -86.67828 385.92315
|
|
10025.0000 -88.74570 -87.45468 1.29102 1.76186 -86.99090 348.47995
|
|
10030.0000 -88.81835 -86.74119 2.07716 1.76301 -86.97843 356.74840
|
|
10035.0000 -88.61292 -86.42227 2.19065 1.77673 -86.82881 376.75513
|
|
10040.0000 -88.70563 -86.35916 2.34647 1.80125 -86.56148 390.32715
|
|
10045.0000 -88.76998 -86.59982 2.17016 1.78362 -86.75370 381.64550
|
|
10050.0000 -88.51262 -86.90932 1.60329 1.78154 -86.77641 363.89184
|
|
10055.0000 -88.46205 -87.01406 1.44799 1.78074 -86.78513 362.61324
|
|
10060.0000 -88.23840 -86.51379 1.72462 1.78209 -86.77038 362.73963
|
|
10065.0000 -88.51204 -86.98928 1.52276 1.79483 -86.63144 372.35477
|
|
10070.0000 -88.49714 -86.92956 1.56758 1.76846 -86.91893 347.52450
|
|
10075.0000 -88.32109 -87.03852 1.28258 1.77193 -86.88117 354.61572
|
|
10080.0000 -88.58980 -87.21629 1.37351 1.74770 -87.14526 329.18863
|
|
10085.0000 -88.51062 -86.77697 1.73364 1.76139 -86.99610 342.57021
|
|
10090.0000 -88.99778 -87.15034 1.84744 1.75733 -87.04028 349.58543
|
|
10095.0000 -88.73904 -86.66326 2.07578 1.78644 -86.72299 394.21498
|
|
10100.0000 -88.58532 -86.87133 1.71399 1.79462 -86.63371 393.02647
|
|
10105.0000 -88.86478 -87.08868 1.77610 1.76186 -86.99098 357.51246
|
|
10110.0000 -89.04767 -87.60215 1.44552 1.71848 -87.46393 311.91777
|
|
10115.0000 -88.49812 -86.97927 1.51884 1.74138 -87.21422 340.02176
|
|
10120.0000 -88.49896 -86.50905 1.98991 1.77805 -86.81441 371.09742
|
|
10125.0000 -88.89090 -87.14864 1.74226 1.76689 -86.93608 368.06975
|
|
10130.0000 -88.26057 -86.73902 1.52155 1.77227 -86.87742 377.77115
|
|
10135.0000 -88.78619 -86.81630 1.96989 1.77269 -86.87287 375.27091
|
|
10140.0000 -89.07060 -87.37504 1.69557 1.75052 -87.11456 340.54575
|
|
10145.0000 -88.88482 -87.19337 1.69145 1.74057 -87.22300 336.23182
|
|
10150.0000 -88.69338 -87.08430 1.60909 1.73766 -87.25475 331.50571
|
|
10155.0000 -88.77308 -87.26748 1.50560 1.74146 -87.21334 340.97981
|
|
10160.0000 -88.89275 -87.38033 1.51242 1.75903 -87.02183 353.35910
|
|
10165.0000 -88.86955 -87.21718 1.65237 1.74854 -87.13618 366.40639
|
|
10170.0000 -89.00299 -86.94805 2.05494 1.77672 -86.82889 383.72018
|
|
10175.0000 -88.92830 -87.26127 1.66704 1.73789 -87.25231 336.31596
|
|
10180.0000 -88.62330 -86.77877 1.84453 1.76271 -86.98161 366.53230
|
|
10185.0000 -88.58122 -87.16276 1.41847 1.74102 -87.21810 341.89268
|
|
10190.0000 -89.16952 -87.44760 1.72193 1.71918 -87.45623 331.03682
|
|
10195.0000 -88.99952 -87.73896 1.26056 1.70188 -87.64487 309.81543
|
|
10200.0000 -88.92603 -87.50697 1.41906 1.71128 -87.54243 318.05625
|
|
10205.0000 -88.79113 -87.38005 1.41108 1.74649 -87.15854 347.36043
|
|
10210.0000 -88.46856 -86.76144 1.70712 1.75863 -87.02609 353.41647
|
|
10215.0000 -88.38132 -86.63980 1.74152 1.79006 -86.68351 388.01078
|
|
10220.0000 -88.87503 -87.30668 1.56835 1.74540 -87.17040 348.98110
|
|
10225.0000 -88.67139 -87.09445 1.57695 1.73772 -87.25413 325.73449
|
|
10230.0000 -88.57495 -87.01631 1.55863 1.76143 -86.99562 348.82045
|
|
10235.0000 -88.70117 -86.48481 2.21636 1.76181 -86.99153 364.95297
|
|
10240.0000 -88.59996 -86.67224 1.92772 1.79204 -86.66189 388.92256
|
|
10245.0000 -88.96926 -87.70771 1.26155 1.75839 -87.02876 351.17841
|
|
10250.0000 -88.98437 -87.69154 1.29284 1.70936 -87.56332 301.79049
|
|
FREEZING PROCESS: loop number 42 T-loop= 331.00000000000000
|
|
main_MD> interactions number 42 at Temperature= 331.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.58481 -0.39076 -1.56791
|
|
force_rgl> df(natom) 1.26411 -2.76181 -4.03087
|
|
10255.0000 -88.90593 -87.16847 1.73746 1.73411 -87.29344 324.53642
|
|
10260.0000 -88.45354 -86.87271 1.58083 1.74863 -87.13517 337.73065
|
|
10265.0000 -88.88340 -87.21595 1.66745 1.74637 -87.15982 343.61803
|
|
10270.0000 -88.74132 -87.10971 1.63161 1.73228 -87.31342 343.48589
|
|
10275.0000 -88.58199 -86.77241 1.80958 1.78466 -86.74239 403.89833
|
|
10280.0000 -88.84561 -86.99756 1.84805 1.77697 -86.82623 380.98369
|
|
10285.0000 -88.72192 -87.26495 1.45697 1.75353 -87.08178 354.23222
|
|
10290.0000 -89.03664 -87.45859 1.57805 1.73074 -87.33023 334.04436
|
|
10295.0000 -89.00528 -87.24980 1.75548 1.72332 -87.41117 334.37231
|
|
10300.0000 -88.97159 -87.18568 1.78591 1.73876 -87.24278 343.80720
|
|
10305.0000 -88.75116 -87.25323 1.49793 1.71992 -87.44814 327.98334
|
|
10310.0000 -88.92837 -87.68213 1.24624 1.71579 -87.49324 320.63768
|
|
10315.0000 -88.77863 -87.31130 1.46734 1.71332 -87.52011 305.83627
|
|
10320.0000 -88.91340 -87.07889 1.83451 1.76487 -86.95811 365.20278
|
|
10325.0000 -88.53318 -86.95256 1.58061 1.76267 -86.98205 369.48289
|
|
10330.0000 -89.15478 -87.38579 1.76899 1.74799 -87.14214 362.19150
|
|
10335.0000 -88.95571 -87.31535 1.64036 1.74964 -87.12419 351.89673
|
|
10340.0000 -89.15028 -87.59952 1.55077 1.73169 -87.31982 340.48148
|
|
10345.0000 -89.07355 -87.36411 1.70944 1.72644 -87.37705 328.67429
|
|
10350.0000 -89.14893 -87.57454 1.57440 1.71771 -87.47224 321.93114
|
|
10355.0000 -88.79044 -87.34442 1.44602 1.71490 -87.50296 321.75812
|
|
10360.0000 -88.82719 -87.11919 1.70799 1.73301 -87.30551 338.45698
|
|
10365.0000 -88.92058 -87.05345 1.86713 1.73833 -87.24750 346.34422
|
|
10370.0000 -88.71523 -87.05391 1.66132 1.75076 -87.11196 363.09264
|
|
10375.0000 -88.94311 -87.36639 1.57672 1.73058 -87.33193 343.35960
|
|
10380.0000 -89.32202 -87.25227 2.06975 1.72257 -87.41932 334.96462
|
|
10385.0000 -89.15572 -87.35448 1.80125 1.73691 -87.26292 346.03499
|
|
10390.0000 -88.81852 -87.78358 1.03494 1.71655 -87.48496 309.42950
|
|
10395.0000 -89.13323 -87.31387 1.81936 1.71513 -87.50043 315.47156
|
|
10400.0000 -88.94064 -87.57865 1.36199 1.69319 -87.73959 301.85935
|
|
10405.0000 -88.81372 -87.34144 1.47228 1.72745 -87.36605 328.84482
|
|
10410.0000 -88.78164 -87.22193 1.55970 1.70979 -87.55865 308.76906
|
|
10415.0000 -89.04801 -87.34083 1.70718 1.73338 -87.30145 334.61488
|
|
10420.0000 -88.49989 -86.97013 1.52975 1.73632 -87.26937 345.15643
|
|
10425.0000 -88.39521 -86.94893 1.44628 1.75632 -87.05138 339.49456
|
|
10430.0000 -89.01398 -87.82329 1.19070 1.75296 -87.08799 327.36418
|
|
10435.0000 -88.65208 -87.51552 1.13656 1.71999 -87.44738 300.98719
|
|
10440.0000 -88.44820 -86.72957 1.71863 1.72609 -87.38096 306.38858
|
|
10445.0000 -88.32655 -86.91638 1.41017 1.77534 -86.84393 362.18500
|
|
10450.0000 -88.61427 -87.20019 1.41408 1.78076 -86.78483 385.97977
|
|
10455.0000 -88.97826 -87.15401 1.82425 1.74006 -87.22859 349.28088
|
|
10460.0000 -89.27829 -87.92176 1.35653 1.71009 -87.55531 315.26418
|
|
10465.0000 -88.80661 -86.97456 1.83204 1.71721 -87.47775 316.24330
|
|
10470.0000 -88.49038 -86.28901 2.20137 1.80832 -86.48442 421.12201
|
|
10475.0000 -88.46712 -86.87444 1.59269 1.78216 -86.76964 386.49652
|
|
10480.0000 -88.43296 -86.84585 1.58711 1.75695 -87.04448 366.46949
|
|
10485.0000 -88.19745 -86.73643 1.46102 1.74114 -87.21680 340.60641
|
|
10490.0000 -88.64455 -86.97969 1.66486 1.76268 -86.98200 373.18468
|
|
10495.0000 -88.75940 -87.00880 1.75060 1.74942 -87.12653 355.51855
|
|
10500.0000 -88.81086 -87.20219 1.60867 1.72703 -87.37062 324.33062
|
|
FREEZING PROCESS: loop number 43 T-loop= 306.00000000000000
|
|
main_MD> interactions number 43 at Temperature= 306.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.97341 1.22995 0.58986
|
|
force_rgl> df(natom) -0.37469 0.09100 0.42820
|
|
10505.0000 -88.61122 -87.24960 1.36162 1.72432 -87.40026 316.94170
|
|
10510.0000 -89.13743 -87.71786 1.41957 1.70980 -87.55852 293.67340
|
|
10515.0000 -89.23668 -87.65452 1.58216 1.70708 -87.58813 308.00741
|
|
10520.0000 -88.95690 -87.79049 1.16640 1.69903 -87.67592 299.06020
|
|
10525.0000 -88.85904 -87.37383 1.48520 1.71754 -87.47409 309.36964
|
|
10530.0000 -89.20644 -87.72075 1.48569 1.70436 -87.61788 306.05783
|
|
10535.0000 -88.92505 -87.45473 1.47032 1.70532 -87.60732 310.03086
|
|
10540.0000 -89.18769 -87.73725 1.45044 1.69652 -87.70332 303.18133
|
|
10545.0000 -88.78606 -87.21598 1.57008 1.71681 -87.48214 323.36339
|
|
10550.0000 -89.09219 -87.73172 1.36047 1.71120 -87.54329 321.05065
|
|
10555.0000 -89.31093 -87.99589 1.31504 1.69778 -87.68953 304.37797
|
|
10560.0000 -89.14709 -87.72075 1.42634 1.67415 -87.94720 278.93553
|
|
10565.0000 -89.12140 -88.03567 1.08573 1.68938 -87.78116 297.01541
|
|
10570.0000 -89.07714 -87.72411 1.35302 1.68422 -87.83742 287.39761
|
|
10575.0000 -89.06646 -87.64436 1.42210 1.69062 -87.76762 298.99106
|
|
10580.0000 -89.16538 -87.90946 1.25591 1.71920 -87.45599 323.78618
|
|
10585.0000 -89.28084 -87.76006 1.52078 1.68534 -87.82516 288.57721
|
|
10590.0000 -88.58720 -86.99386 1.59334 1.72193 -87.42629 332.46316
|
|
10595.0000 -89.03605 -87.35498 1.68107 1.74741 -87.14851 347.37031
|
|
10600.0000 -88.87958 -87.43963 1.43995 1.72132 -87.43298 323.48706
|
|
10605.0000 -88.78427 -87.53293 1.25134 1.69285 -87.74330 296.35392
|
|
10610.0000 -88.79717 -87.36749 1.42968 1.72300 -87.41466 330.53379
|
|
10615.0000 -88.58604 -87.16262 1.42342 1.74040 -87.22486 350.23281
|
|
10620.0000 -88.64026 -87.23996 1.40030 1.73629 -87.26975 345.94627
|
|
10625.0000 -89.25562 -87.74317 1.51245 1.71256 -87.52842 316.88328
|
|
10630.0000 -88.96820 -87.82016 1.14804 1.69732 -87.69460 297.98470
|
|
10635.0000 -89.23646 -87.87259 1.36387 1.68604 -87.81753 286.94550
|
|
10640.0000 -88.99512 -87.58011 1.41501 1.69115 -87.76190 300.61267
|
|
10645.0000 -88.71285 -87.39641 1.31644 1.72687 -87.37243 332.55026
|
|
10650.0000 -88.66761 -87.06480 1.60281 1.74650 -87.15842 346.62369
|
|
10655.0000 -89.41646 -87.93774 1.47871 1.71789 -87.47036 315.48307
|
|
10660.0000 -89.21050 -87.78381 1.42670 1.67164 -87.97460 279.85483
|
|
10665.0000 -89.27483 -87.99142 1.28342 1.69008 -87.77348 290.64612
|
|
10670.0000 -89.20500 -87.99897 1.20603 1.68901 -87.78514 294.54112
|
|
10675.0000 -89.17567 -87.72851 1.44716 1.68266 -87.85439 282.42404
|
|
10680.0000 -89.23653 -87.65735 1.57918 1.71349 -87.51834 322.95521
|
|
10685.0000 -89.13188 -87.67212 1.45976 1.70196 -87.64402 302.13286
|
|
10690.0000 -89.08273 -87.91167 1.17106 1.67185 -87.97226 269.81130
|
|
10695.0000 -89.37444 -87.75247 1.62197 1.69431 -87.72744 296.50701
|
|
10700.0000 -89.15751 -87.77502 1.38249 1.70496 -87.61129 314.81270
|
|
10705.0000 -88.99965 -87.40998 1.58967 1.71063 -87.54944 322.27381
|
|
10710.0000 -89.13387 -87.74711 1.38676 1.70240 -87.63918 303.92607
|
|
10715.0000 -89.06806 -87.85509 1.21297 1.67355 -87.95372 273.34299
|
|
10720.0000 -89.21567 -87.72343 1.49224 1.67672 -87.91913 279.45672
|
|
10725.0000 -89.24886 -87.68018 1.56868 1.67335 -87.95595 278.90799
|
|
10730.0000 -89.03643 -87.81323 1.22321 1.70019 -87.66332 303.94167
|
|
10735.0000 -89.17535 -87.77854 1.39681 1.69909 -87.67533 303.20581
|
|
10740.0000 -89.07022 -87.91619 1.15403 1.67631 -87.92370 266.15499
|
|
10745.0000 -89.31276 -87.95975 1.35301 1.67340 -87.95534 267.24349
|
|
10750.0000 -89.34803 -88.15244 1.19559 1.66121 -88.08828 257.83014
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 7 [min], 59.8130271 [s].
|
|
main_MD> Deallocating global variables
|