1814 lines
179 KiB
Plaintext
1814 lines
179 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_32.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 = 32 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: 1600
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main_MD> Size of nv and nvoiz: 32 3200
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main_MD> Size of nv and nvoiz: 32 3200
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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 = 32
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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> -3.0075146235780892E-002 -2.4249678242675543E-002 5.5267196128745866E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30431159673119135 0.34025680778220591 0.26946558212033112 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5915147680715734E-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) 3.04573 1.45921 -1.47911
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force_rgl> df(natom) -0.45026 0.34283 -3.09792
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preparo> THERMALIZATION PROCESS AT 1122.3862722860715
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.583180292757078 5.0262505536533020 -69.609430846410376 6.5325316821998125E-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 32
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FREEZING PROCESS: loop number 1 T-loop= 1094.0000000000000
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main_MD> interactions number 1 at Temperature= 1094.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.77186 -1.62809 -1.80219
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force_rgl> df(natom) 2.28253 3.41802 3.34970
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5.0000 -73.30136 -68.37019 4.93117 2.79611 -66.21695 1337.10196
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10.0000 -74.34691 -69.59279 4.75412 2.51371 -69.06337 1079.64783
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15.0000 -72.41080 -66.94328 5.46752 2.59865 -68.20730 1102.22525
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20.0000 -73.19617 -68.44984 4.74634 2.66315 -67.55716 1189.57018
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25.0000 -71.43020 -66.94469 4.48551 2.60274 -68.16606 1123.63834
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30.0000 -70.65975 -66.48488 4.17487 2.72176 -66.96637 1181.01844
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35.0000 -71.22494 -67.08911 4.13584 2.68641 -67.32272 1163.60655
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40.0000 -72.83664 -67.54538 5.29126 2.66254 -67.56333 1142.48670
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45.0000 -72.87382 -69.24863 3.62520 2.50969 -69.10394 1038.08746
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50.0000 -73.43655 -69.29828 4.13827 2.54403 -68.75783 1018.12471
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55.0000 -74.15633 -68.89316 5.26318 2.60047 -68.18892 1159.90233
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60.0000 -72.18187 -67.72372 4.45814 2.66004 -67.58843 1128.78359
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65.0000 -71.11174 -66.40729 4.70446 2.77887 -66.39072 1231.17339
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70.0000 -71.72169 -65.60037 6.12132 2.83941 -65.78053 1300.54252
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75.0000 -72.97365 -68.97444 3.99921 2.66356 -67.55302 1182.57760
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80.0000 -72.44638 -67.24671 5.19967 2.65614 -67.62783 1173.30810
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85.0000 -72.31480 -68.61039 3.70441 2.63212 -67.86988 1164.48307
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90.0000 -72.06337 -68.26465 3.79872 2.54745 -68.72327 1047.56805
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95.0000 -71.52318 -66.82668 4.69650 2.74295 -66.75276 1116.51486
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100.0000 -73.46952 -68.83466 4.63486 2.54519 -68.74613 1097.20716
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105.0000 -71.16592 -66.09049 5.07542 2.67402 -67.44753 1176.12149
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110.0000 -71.42536 -66.71167 4.71369 2.79576 -66.22055 1303.81373
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115.0000 -72.00033 -66.90588 5.09445 2.73575 -66.82534 1229.50557
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120.0000 -72.01086 -67.31793 4.69293 2.72000 -66.98415 1219.98185
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125.0000 -72.05975 -66.98729 5.07247 2.62783 -67.91318 1160.33859
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130.0000 -73.61111 -67.94126 5.66985 2.64508 -67.73926 1118.54917
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135.0000 -71.74288 -66.68069 5.06219 2.68707 -67.31602 1195.28791
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140.0000 -71.86798 -67.58138 4.28660 2.68115 -67.37566 1198.41016
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145.0000 -72.59583 -67.97865 4.61717 2.64299 -67.76033 1197.76748
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150.0000 -72.39300 -67.59983 4.79317 2.67855 -67.40188 1208.05604
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155.0000 -73.80130 -69.14538 4.65593 2.57789 -68.41652 1095.44021
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160.0000 -73.28500 -68.88845 4.39656 2.50792 -69.12170 1072.81480
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165.0000 -73.94610 -69.28966 4.65645 2.44648 -69.74105 1051.90101
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170.0000 -74.38885 -69.77178 4.61707 2.50923 -69.10857 1079.93811
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175.0000 -73.21750 -68.85797 4.35953 2.57617 -68.43385 1112.53802
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180.0000 -73.53274 -68.12177 5.41097 2.55167 -68.68075 1106.38646
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185.0000 -73.93053 -69.64676 4.28378 2.53593 -68.83945 1033.78716
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190.0000 -73.85378 -69.87845 3.97533 2.43119 -69.89513 982.83617
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195.0000 -72.46989 -68.36179 4.10811 2.53205 -68.87856 1085.02987
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200.0000 -73.68553 -69.53220 4.15334 2.56907 -68.50541 1078.13418
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205.0000 -72.68886 -69.06474 3.62412 2.47081 -69.49581 1019.79984
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210.0000 -72.97143 -67.82497 5.14646 2.57946 -68.40068 1097.27697
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215.0000 -73.79120 -69.75929 4.03191 2.55392 -68.65813 1076.32352
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220.0000 -72.93485 -68.80910 4.12575 2.53290 -68.87000 1084.80417
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225.0000 -74.63227 -70.67208 3.96019 2.44977 -69.70791 964.32144
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230.0000 -73.47632 -68.59009 4.88622 2.48696 -69.33303 1041.21335
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235.0000 -73.73658 -68.62776 5.10882 2.53288 -68.87013 1046.15763
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240.0000 -72.87353 -66.88292 5.99061 2.62044 -67.98762 1155.40481
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245.0000 -74.01033 -69.08017 4.93016 2.58830 -68.31161 1118.31839
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250.0000 -73.87880 -69.01303 4.86577 2.55567 -68.64041 1102.49692
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FREEZING PROCESS: loop number 2 T-loop= 1069.0000000000000
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main_MD> interactions number 2 at Temperature= 1069.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.37367 -4.05390 -5.57506
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force_rgl> df(natom) -0.66913 -2.32073 0.15506
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255.0000 -73.26721 -69.02970 4.23751 2.56169 -68.57981 1039.79235
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260.0000 -73.14941 -69.04568 4.10373 2.51741 -69.02614 1009.52948
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265.0000 -73.03952 -69.07347 3.96605 2.48958 -69.30665 1016.29795
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270.0000 -73.32472 -68.43949 4.88523 2.54202 -68.77809 1053.81599
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275.0000 -72.21233 -68.73457 3.47776 2.59698 -68.22413 1098.45496
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280.0000 -73.02573 -69.20795 3.81778 2.54594 -68.73857 1033.86712
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285.0000 -73.41669 -69.70922 3.70747 2.46320 -69.57248 1028.79211
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290.0000 -73.45651 -69.36033 4.09618 2.48908 -69.31165 1007.40174
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295.0000 -73.53303 -68.41702 5.11601 2.53138 -68.88528 1068.31796
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300.0000 -73.66387 -69.35264 4.31123 2.53274 -68.87155 1070.98123
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305.0000 -72.40138 -67.22292 5.17846 2.60271 -68.16632 1120.98526
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310.0000 -73.28260 -68.77014 4.51246 2.60749 -68.11816 1067.07703
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315.0000 -71.90768 -67.28960 4.61808 2.62350 -67.95675 1115.73574
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320.0000 -73.70205 -69.13429 4.56776 2.61502 -68.04227 1087.14312
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325.0000 -74.14887 -69.85160 4.29728 2.46345 -69.56996 1005.39071
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330.0000 -72.93033 -68.19739 4.73294 2.49659 -69.23591 1068.67002
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335.0000 -71.28736 -66.64667 4.64069 2.69642 -67.22182 1195.68783
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340.0000 -72.62041 -68.73375 3.88665 2.64338 -67.75640 1174.79541
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345.0000 -74.44640 -69.65777 4.78863 2.49082 -69.29406 984.98947
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350.0000 -73.39086 -69.14659 4.24427 2.46032 -69.60152 1026.80764
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355.0000 -72.67480 -68.95036 3.72445 2.56389 -68.55765 1093.34937
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360.0000 -72.68402 -68.42499 4.25903 2.59333 -68.26088 1163.94112
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365.0000 -73.02894 -68.94537 4.08357 2.52374 -68.96233 1025.22540
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370.0000 -73.50491 -69.73768 3.76723 2.52131 -68.98674 1087.91079
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375.0000 -73.43472 -68.91627 4.51845 2.44581 -69.74782 988.21272
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380.0000 -73.74836 -69.22532 4.52303 2.54808 -68.71694 1058.42284
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385.0000 -73.26474 -68.27103 4.99371 2.54710 -68.72681 1131.87153
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390.0000 -73.86155 -70.40400 3.45755 2.49077 -69.29463 1074.11482
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395.0000 -74.38813 -71.13902 3.24912 2.36391 -70.57329 929.53183
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400.0000 -75.04854 -70.43023 4.61831 2.40014 -70.20807 958.91369
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405.0000 -74.44592 -70.85671 3.58921 2.42303 -69.97740 990.12645
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410.0000 -72.71537 -68.27712 4.43825 2.49008 -69.30162 1029.10533
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415.0000 -73.66952 -69.37636 4.29315 2.53547 -68.84403 1047.86138
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420.0000 -73.65464 -69.09171 4.56293 2.46166 -69.58804 986.49423
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425.0000 -73.14350 -69.38901 3.75448 2.53325 -68.86646 1128.31225
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430.0000 -72.76525 -68.39812 4.36714 2.46288 -69.57571 1018.17835
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435.0000 -72.01608 -68.32532 3.69076 2.57803 -68.41511 1107.40775
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440.0000 -74.05016 -68.03694 6.01322 2.63218 -67.86928 1111.18103
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445.0000 -73.41777 -68.00799 5.40978 2.62847 -67.90670 1158.92363
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450.0000 -71.43844 -67.29051 4.14793 2.68623 -67.32454 1185.79085
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455.0000 -73.40114 -68.42007 4.98107 2.66514 -67.53708 1140.15381
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460.0000 -73.48072 -67.91448 5.56623 2.54700 -68.72783 1104.34618
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465.0000 -72.28478 -67.97064 4.31414 2.64906 -67.69918 1134.28671
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470.0000 -71.85236 -67.53280 4.31957 2.66348 -67.55384 1177.92849
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475.0000 -72.86107 -68.18776 4.67331 2.60062 -68.18740 1032.92806
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480.0000 -73.90512 -69.95856 3.94657 2.44925 -69.71307 1005.87908
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485.0000 -73.00989 -68.87604 4.13386 2.44929 -69.71274 1045.75830
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490.0000 -72.69071 -68.31079 4.37992 2.50953 -69.10548 1091.18498
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495.0000 -73.37265 -68.85388 4.51877 2.55525 -68.64470 1052.78190
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500.0000 -72.56616 -68.89257 3.67359 2.51224 -69.07817 1008.87050
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FREEZING PROCESS: loop number 3 T-loop= 1044.0000000000000
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main_MD> interactions number 3 at Temperature= 1044.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.81469 1.41192 2.29297
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force_rgl> df(natom) -2.78278 -4.90102 0.83874
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505.0000 -72.76924 -68.50294 4.26631 2.51875 -69.01260 1019.85105
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510.0000 -73.63386 -69.80165 3.83221 2.52788 -68.92060 995.82069
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515.0000 -71.33434 -67.27176 4.06258 2.54433 -68.75474 1039.13314
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520.0000 -73.00218 -68.31702 4.68516 2.64140 -67.77639 1174.39909
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525.0000 -73.20567 -68.37977 4.82590 2.48210 -69.38198 1008.41828
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530.0000 -72.29911 -68.14969 4.14941 2.59009 -68.29354 1095.12701
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535.0000 -73.40385 -68.80239 4.60146 2.54577 -68.74029 1031.93082
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540.0000 -73.88902 -67.87091 6.01811 2.57525 -68.44309 1135.90974
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545.0000 -74.17691 -68.69093 5.48598 2.61341 -68.05852 1104.55559
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550.0000 -72.47355 -67.83998 4.63358 2.57904 -68.40488 1064.84520
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555.0000 -73.25512 -68.93975 4.31538 2.55976 -68.59924 1047.92334
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|
560.0000 -73.25791 -68.56462 4.69329 2.57685 -68.42695 1118.21133
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|
565.0000 -73.34672 -69.51324 3.83348 2.53224 -68.87660 1093.13614
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|
570.0000 -74.04467 -69.91609 4.12859 2.48376 -69.36531 971.57694
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|
575.0000 -74.78884 -71.50077 3.28807 2.42052 -70.00269 959.16216
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580.0000 -73.99695 -71.16058 2.83637 2.30554 -71.16161 883.12085
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|
585.0000 -75.19797 -70.23903 4.95894 2.37421 -70.46949 923.36111
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|
590.0000 -73.01278 -69.83977 3.17301 2.42068 -70.00112 941.31249
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|
595.0000 -73.07605 -69.55192 3.52413 2.48060 -69.39708 1011.44360
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|
600.0000 -74.24891 -69.85481 4.39410 2.46493 -69.55511 971.12734
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|
605.0000 -73.19057 -69.05573 4.13484 2.44233 -69.78288 1000.33828
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|
610.0000 -74.62561 -71.05568 3.56993 2.36910 -70.52097 934.62044
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|
615.0000 -75.11616 -71.62628 3.48988 2.28613 -71.35724 868.78100
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|
620.0000 -73.79529 -69.08953 4.70575 2.39631 -70.24674 983.01993
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|
625.0000 -71.65475 -68.05086 3.60389 2.55562 -68.64098 1123.40729
|
|
630.0000 -70.77136 -65.71301 5.05835 2.69452 -67.24097 1263.22579
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|
635.0000 -73.57147 -68.78720 4.78427 2.68490 -67.33787 1215.04089
|
|
640.0000 -74.84663 -70.79078 4.05585 2.47665 -69.43689 981.53514
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|
645.0000 -74.39047 -70.29383 4.09664 2.43964 -69.80993 1013.67665
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|
650.0000 -73.04905 -68.05442 4.99463 2.48009 -69.40228 1015.23490
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|
655.0000 -72.65799 -68.10622 4.55177 2.57373 -68.45847 1089.28844
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|
660.0000 -71.50596 -66.93533 4.57063 2.66826 -67.50565 1145.74893
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|
665.0000 -73.17530 -68.68110 4.49421 2.60033 -68.19027 1103.55636
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|
670.0000 -73.01244 -68.47542 4.53701 2.59119 -68.28242 1091.72650
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|
675.0000 -73.13570 -69.15960 3.97610 2.54193 -68.77894 1073.37213
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|
680.0000 -73.50756 -69.93855 3.56901 2.47736 -69.42979 1047.20926
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|
685.0000 -73.31781 -69.03785 4.27997 2.50856 -69.11526 983.64083
|
|
690.0000 -72.82594 -69.15334 3.67260 2.49047 -69.29768 1003.15345
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|
695.0000 -73.35371 -68.57247 4.78123 2.53158 -68.88332 1033.94224
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|
700.0000 -73.66135 -69.07667 4.58469 2.50586 -69.14250 1049.39501
|
|
705.0000 -72.82421 -68.27650 4.54772 2.49630 -69.23886 1008.25091
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|
710.0000 -74.11930 -70.06077 4.05853 2.51626 -69.03768 1024.12214
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|
715.0000 -74.63498 -70.63185 4.00313 2.43988 -69.80755 965.38095
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|
720.0000 -73.93434 -69.56445 4.36990 2.41000 -70.10867 1002.92171
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|
725.0000 -72.34178 -67.82095 4.52084 2.51874 -69.01270 1015.37048
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|
730.0000 -72.00651 -66.65850 5.34800 2.73579 -66.82492 1251.56064
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|
735.0000 -72.90511 -68.45478 4.45034 2.71213 -67.06344 1187.52457
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|
740.0000 -72.36791 -67.58993 4.77797 2.54170 -68.78123 1081.93374
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745.0000 -74.24350 -70.22119 4.02231 2.48523 -69.35045 1017.80252
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|
750.0000 -72.51428 -68.07211 4.44217 2.59243 -68.26992 1126.78556
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FREEZING PROCESS: loop number 4 T-loop= 1019.0000000000000
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main_MD> interactions number 4 at Temperature= 1019.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.81850 -4.26928 -0.10339
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|
force_rgl> df(natom) -1.47317 2.07373 -2.91127
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|
755.0000 -73.98449 -70.51109 3.47340 2.58546 -68.34024 1129.52651
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|
760.0000 -74.30202 -70.31065 3.99137 2.30937 -71.12305 867.89040
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|
765.0000 -73.50318 -68.56255 4.94063 2.48857 -69.31674 1018.00654
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|
770.0000 -72.73132 -68.40046 4.33085 2.57512 -68.44437 1076.33859
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|
775.0000 -72.43251 -67.91336 4.51915 2.62733 -67.91816 1159.74724
|
|
780.0000 -73.31691 -69.59453 3.72238 2.60258 -68.16768 1108.39976
|
|
785.0000 -73.58392 -70.05036 3.53356 2.41575 -70.05079 970.11074
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|
790.0000 -74.85100 -70.43562 4.41538 2.44319 -69.77421 954.77836
|
|
795.0000 -74.23442 -70.72408 3.51034 2.38275 -70.38336 958.22206
|
|
800.0000 -74.81800 -71.96541 2.85259 2.26655 -71.55459 856.47395
|
|
805.0000 -74.97238 -70.84062 4.13177 2.28066 -71.41237 877.73273
|
|
810.0000 -74.13427 -69.92877 4.20550 2.37909 -70.42031 954.03468
|
|
815.0000 -73.71012 -69.23207 4.47805 2.45507 -69.65447 1014.96175
|
|
820.0000 -74.68098 -70.75950 3.92148 2.45957 -69.60906 999.77294
|
|
825.0000 -74.42284 -70.56288 3.85995 2.34268 -70.78724 926.73551
|
|
830.0000 -74.37052 -70.15503 4.21549 2.40289 -70.18037 979.96267
|
|
835.0000 -74.29598 -70.65799 3.63798 2.41199 -70.08862 949.12502
|
|
840.0000 -76.29739 -72.30501 3.99238 2.28129 -71.40601 836.75480
|
|
845.0000 -74.92423 -71.11058 3.81365 2.27963 -71.42278 852.90892
|
|
850.0000 -73.28581 -69.55531 3.73050 2.41293 -70.07923 902.55624
|
|
855.0000 -73.57926 -70.35476 3.22449 2.43559 -69.85075 999.99055
|
|
860.0000 -75.18430 -71.52325 3.66105 2.36769 -70.53514 946.12769
|
|
865.0000 -73.90020 -71.21447 2.68573 2.31404 -71.07590 886.10783
|
|
870.0000 -74.01620 -70.76055 3.25565 2.39215 -70.28862 972.29968
|
|
875.0000 -74.37949 -70.77707 3.60242 2.32767 -70.93859 901.18003
|
|
880.0000 -73.82470 -69.51387 4.31084 2.36066 -70.60600 946.65131
|
|
885.0000 -74.40483 -69.35304 5.05178 2.48477 -69.35511 1054.90594
|
|
890.0000 -73.45115 -68.50521 4.94594 2.52230 -68.97678 1053.54234
|
|
895.0000 -74.63573 -70.35078 4.28496 2.49049 -69.29745 1036.69824
|
|
900.0000 -74.00635 -70.26910 3.73725 2.38892 -70.32124 927.76027
|
|
905.0000 -74.63039 -70.91810 3.71230 2.32369 -70.97865 847.22755
|
|
910.0000 -73.74467 -69.81021 3.93446 2.34052 -70.80904 848.17510
|
|
915.0000 -73.51852 -70.28460 3.23392 2.43560 -69.85074 943.56367
|
|
920.0000 -74.94037 -70.72702 4.21335 2.37484 -70.46314 945.81685
|
|
925.0000 -74.61239 -69.42382 5.18857 2.40301 -70.17918 949.00402
|
|
930.0000 -75.08734 -70.07629 5.01105 2.43782 -69.82827 954.75182
|
|
935.0000 -73.89070 -69.93716 3.95354 2.36438 -70.56853 898.75062
|
|
940.0000 -73.78593 -69.09499 4.69094 2.41245 -70.08400 918.31605
|
|
945.0000 -74.09903 -70.68749 3.41155 2.48436 -69.35923 1036.03456
|
|
950.0000 -74.48576 -70.78841 3.69735 2.38749 -70.33564 907.28240
|
|
955.0000 -72.79369 -70.10754 2.68614 2.40185 -70.19091 951.86554
|
|
960.0000 -74.46764 -70.59386 3.87378 2.41174 -70.09122 934.82450
|
|
965.0000 -74.20564 -69.45326 4.75239 2.35636 -70.64934 904.18895
|
|
970.0000 -73.82492 -68.66736 5.15757 2.46890 -69.51504 1086.19360
|
|
975.0000 -73.10482 -68.73539 4.36943 2.55614 -68.63568 1030.86040
|
|
980.0000 -72.88298 -68.19114 4.69184 2.55974 -68.59941 1086.84922
|
|
985.0000 -72.98784 -67.70786 5.27997 2.58100 -68.38514 1108.19027
|
|
990.0000 -75.13535 -70.53907 4.59628 2.51311 -69.06941 1045.43837
|
|
995.0000 -75.09190 -70.77218 4.31972 2.39438 -70.26612 919.63164
|
|
1000.0000 -74.63510 -69.92192 4.71318 2.35974 -70.61535 923.57092
|
|
FREEZING PROCESS: loop number 5 T-loop= 994.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 994.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.16045 -0.41628 -2.00975
|
|
force_rgl> df(natom) 1.84315 4.27224 -3.56486
|
|
1005.0000 -73.48999 -69.03553 4.45446 2.46382 -69.56620 1000.98873
|
|
1010.0000 -74.30801 -70.27518 4.03283 2.48659 -69.33670 1060.54142
|
|
1015.0000 -73.56557 -69.54616 4.01941 2.39387 -70.27133 954.49844
|
|
1020.0000 -73.34960 -69.74190 3.60770 2.50424 -69.15882 1025.91420
|
|
1025.0000 -74.15074 -69.60931 4.54143 2.41703 -70.03788 937.11890
|
|
1030.0000 -74.26671 -70.97341 3.29331 2.34866 -70.72699 918.19645
|
|
1035.0000 -74.21068 -70.81536 3.39532 2.29842 -71.23343 893.90668
|
|
1040.0000 -72.56213 -68.86010 3.70204 2.47681 -69.43530 1013.74828
|
|
1045.0000 -73.48311 -67.62809 5.85502 2.60987 -68.09411 1151.07445
|
|
1050.0000 -72.56804 -68.07387 4.49417 2.61659 -68.02638 1139.69304
|
|
1055.0000 -74.05955 -69.04962 5.00993 2.54389 -68.75922 1087.10951
|
|
1060.0000 -73.65493 -69.99195 3.66298 2.46470 -69.55739 1007.83686
|
|
1065.0000 -74.27585 -70.26603 4.00981 2.48595 -69.34316 1027.10550
|
|
1070.0000 -73.81775 -69.52530 4.29245 2.42980 -69.90918 994.99850
|
|
1075.0000 -74.09430 -70.20541 3.88889 2.42993 -69.90783 977.11455
|
|
1080.0000 -72.78166 -68.97291 3.80874 2.46074 -69.59732 986.04229
|
|
1085.0000 -73.24689 -69.22743 4.01946 2.48736 -69.32895 982.88370
|
|
1090.0000 -73.41572 -68.27748 5.13825 2.57166 -68.47929 1066.45434
|
|
1095.0000 -73.93615 -69.46121 4.47494 2.58980 -68.29650 1151.64432
|
|
1100.0000 -73.21573 -68.82921 4.38651 2.56237 -68.57296 1045.03692
|
|
1105.0000 -73.73684 -69.80828 3.92856 2.46381 -69.56633 946.09266
|
|
1110.0000 -73.63152 -68.76078 4.87074 2.40079 -70.20152 962.18477
|
|
1115.0000 -73.56680 -69.61000 3.95680 2.52315 -68.96827 1094.46028
|
|
1120.0000 -74.34055 -70.42462 3.91594 2.43096 -69.89749 962.73704
|
|
1125.0000 -73.36472 -68.82935 4.53537 2.39645 -70.24528 927.92795
|
|
1130.0000 -74.06723 -69.20930 4.85793 2.48670 -69.33568 1032.45641
|
|
1135.0000 -74.73297 -70.43669 4.29627 2.53694 -68.82928 1091.22634
|
|
1140.0000 -73.64055 -69.01724 4.62331 2.46275 -69.57707 990.67082
|
|
1145.0000 -73.52523 -68.77761 4.74762 2.55232 -68.67422 1091.99048
|
|
1150.0000 -73.55265 -68.99724 4.55542 2.58785 -68.31612 1125.98987
|
|
1155.0000 -74.54698 -70.01461 4.53237 2.41286 -70.07985 964.58197
|
|
1160.0000 -73.90818 -70.10893 3.79925 2.42552 -69.95233 1016.12766
|
|
1165.0000 -73.43728 -69.04222 4.39506 2.46767 -69.52749 1014.08484
|
|
1170.0000 -74.14774 -69.89443 4.25331 2.52324 -68.96733 1077.11653
|
|
1175.0000 -73.73244 -69.74845 3.98398 2.48283 -69.37464 1021.46479
|
|
1180.0000 -73.58221 -69.41198 4.17023 2.49137 -69.28860 1058.13702
|
|
1185.0000 -74.36516 -68.35569 6.00947 2.58548 -68.33998 1111.38497
|
|
1190.0000 -72.53559 -69.01169 3.52390 2.61932 -67.99896 1088.45395
|
|
1195.0000 -73.67633 -69.23113 4.44520 2.45858 -69.61911 985.88632
|
|
1200.0000 -72.88672 -69.43351 3.45321 2.53525 -68.84629 1065.65996
|
|
1205.0000 -73.99425 -70.63204 3.36221 2.43228 -69.88415 928.21020
|
|
1210.0000 -74.17374 -71.14253 3.03121 2.28499 -71.36879 813.66485
|
|
1215.0000 -73.31084 -70.13458 3.17625 2.32437 -70.97180 933.45552
|
|
1220.0000 -73.63795 -69.14925 4.48870 2.44381 -69.76792 990.37698
|
|
1225.0000 -72.98609 -69.37836 3.60773 2.47603 -69.44314 1015.46728
|
|
1230.0000 -73.81314 -70.83194 2.98120 2.43425 -69.86431 965.43186
|
|
1235.0000 -74.21866 -70.24528 3.97338 2.39594 -70.25043 970.49842
|
|
1240.0000 -73.60623 -68.44124 5.16499 2.52817 -68.91762 1119.53563
|
|
1245.0000 -73.66639 -69.21352 4.45287 2.44611 -69.74481 1016.46931
|
|
1250.0000 -73.70795 -68.80776 4.90019 2.52377 -68.96197 1066.04564
|
|
FREEZING PROCESS: loop number 6 T-loop= 969.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 969.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59375 8.83292 0.07329
|
|
force_rgl> df(natom) 0.99088 5.97045 -1.00645
|
|
1255.0000 -73.83692 -69.60877 4.22814 2.51670 -69.03322 1057.27672
|
|
1260.0000 -72.35489 -68.52504 3.82985 2.53068 -68.89239 1034.11200
|
|
1265.0000 -72.69987 -68.81369 3.88618 2.55575 -68.63962 1040.86428
|
|
1270.0000 -74.31940 -69.98032 4.33908 2.48072 -69.39591 1020.86542
|
|
1275.0000 -74.44814 -70.06122 4.38692 2.44280 -69.77813 947.77571
|
|
1280.0000 -74.41508 -69.88386 4.53122 2.40685 -70.14049 958.58124
|
|
1285.0000 -75.70874 -72.34760 3.36114 2.30250 -71.19229 890.28960
|
|
1290.0000 -74.61185 -71.00964 3.60221 2.26595 -71.56062 843.92955
|
|
1295.0000 -74.18641 -70.68349 3.50292 2.30937 -71.12305 853.78976
|
|
1300.0000 -73.77869 -70.38660 3.39209 2.37789 -70.43236 913.06696
|
|
1305.0000 -74.71770 -70.25377 4.46394 2.44391 -69.76691 992.44065
|
|
1310.0000 -73.00812 -68.35884 4.64928 2.48521 -69.35069 999.89383
|
|
1315.0000 -72.69214 -68.69972 3.99241 2.55860 -68.61088 1032.65788
|
|
1320.0000 -73.08534 -68.40329 4.68205 2.58923 -68.30220 1116.21669
|
|
1325.0000 -73.73947 -70.04213 3.69734 2.53097 -68.88944 1065.23502
|
|
1330.0000 -74.20741 -70.69221 3.51520 2.36484 -70.56391 935.72294
|
|
1335.0000 -74.78207 -70.51212 4.26995 2.38157 -70.39530 966.88497
|
|
1340.0000 -74.78680 -71.82834 2.95846 2.27871 -71.43203 852.91257
|
|
1345.0000 -76.13722 -72.61333 3.52389 2.24237 -71.79837 835.87607
|
|
1350.0000 -75.55085 -71.81968 3.73117 2.23085 -71.91447 815.46223
|
|
1355.0000 -75.81224 -71.45388 4.35837 2.29541 -71.26373 883.83145
|
|
1360.0000 -74.91666 -70.90696 4.00970 2.28406 -71.37811 869.95435
|
|
1365.0000 -74.61617 -70.77820 3.83797 2.33918 -70.82252 943.49593
|
|
1370.0000 -74.95332 -70.78720 4.16613 2.37378 -70.47381 960.33431
|
|
1375.0000 -74.58244 -71.04465 3.53779 2.37603 -70.45116 939.10250
|
|
1380.0000 -74.33211 -70.08826 4.24385 2.30983 -71.11841 876.49764
|
|
1385.0000 -74.10867 -70.38754 3.72112 2.38308 -70.38002 929.55076
|
|
1390.0000 -73.65220 -69.18362 4.46859 2.42191 -69.98863 919.52318
|
|
1395.0000 -72.98113 -69.05344 3.92769 2.48738 -69.32879 1001.79133
|
|
1400.0000 -73.75655 -69.27290 4.48366 2.50322 -69.16916 1068.58833
|
|
1405.0000 -73.81304 -69.82976 3.98328 2.52952 -68.90408 1038.30461
|
|
1410.0000 -74.24317 -69.51275 4.73042 2.44729 -69.73290 995.72943
|
|
1415.0000 -72.41328 -68.14446 4.26883 2.64942 -67.69549 1157.88920
|
|
1420.0000 -74.12869 -69.87802 4.25067 2.51810 -69.01917 1051.11757
|
|
1425.0000 -74.64708 -70.57521 4.07187 2.41670 -70.04116 960.17593
|
|
1430.0000 -73.20172 -68.44713 4.75460 2.48580 -69.34468 1022.54627
|
|
1435.0000 -72.37079 -67.95047 4.42033 2.62135 -67.97848 1137.26900
|
|
1440.0000 -74.27824 -68.27538 6.00286 2.60751 -68.11792 1160.69001
|
|
1445.0000 -74.29577 -69.74965 4.54613 2.50301 -69.17124 1038.63574
|
|
1450.0000 -73.25161 -69.25750 3.99411 2.47025 -69.50144 1019.07795
|
|
1455.0000 -74.53711 -70.47055 4.06657 2.39422 -70.26778 910.52216
|
|
1460.0000 -73.57050 -69.61723 3.95327 2.37075 -70.50431 916.02425
|
|
1465.0000 -74.13796 -70.42257 3.71539 2.39224 -70.28771 944.94690
|
|
1470.0000 -74.61110 -71.29018 3.32091 2.38199 -70.39109 917.68419
|
|
1475.0000 -74.44660 -70.15285 4.29375 2.40298 -70.17944 963.73869
|
|
1480.0000 -73.22287 -70.08909 3.13379 2.43246 -69.88232 992.09761
|
|
1485.0000 -74.18049 -69.91745 4.26303 2.42397 -69.96791 986.60847
|
|
1490.0000 -74.47581 -70.99179 3.48402 2.43275 -69.87939 1015.67437
|
|
1495.0000 -75.11098 -71.67933 3.43165 2.26975 -71.52231 846.82770
|
|
1500.0000 -74.25302 -70.58332 3.66971 2.32303 -70.98537 886.54243
|
|
FREEZING PROCESS: loop number 7 T-loop= 944.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 944.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.57521 4.26576 -8.10025
|
|
force_rgl> df(natom) 2.75786 2.04741 -0.93126
|
|
1505.0000 -73.33273 -70.45087 2.88187 2.40225 -70.18684 932.98298
|
|
1510.0000 -73.74848 -69.43816 4.31031 2.42731 -69.93420 918.51213
|
|
1515.0000 -74.12376 -70.15874 3.96502 2.45034 -69.70209 907.59492
|
|
1520.0000 -73.50049 -69.74946 3.75103 2.44006 -69.80574 962.29077
|
|
1525.0000 -73.85586 -69.12160 4.73426 2.42608 -69.94660 984.68441
|
|
1530.0000 -73.16425 -69.58745 3.57680 2.45598 -69.64523 1023.56229
|
|
1535.0000 -73.16559 -69.28524 3.88035 2.51224 -69.07824 1012.41372
|
|
1540.0000 -74.12457 -70.24524 3.87933 2.50487 -69.15249 992.34326
|
|
1545.0000 -74.87598 -69.98811 4.88787 2.34313 -70.78275 886.13469
|
|
1550.0000 -73.82243 -70.28785 3.53458 2.49286 -69.27356 999.22971
|
|
1555.0000 -75.03015 -70.79184 4.23831 2.39770 -70.23273 987.06830
|
|
1560.0000 -74.15999 -69.86560 4.29439 2.35692 -70.64370 934.22994
|
|
1565.0000 -73.29852 -69.16633 4.13219 2.42852 -69.92202 984.98411
|
|
1570.0000 -73.75887 -70.24407 3.51480 2.44254 -69.78075 960.82076
|
|
1575.0000 -73.12998 -68.43282 4.69716 2.52183 -68.98153 1000.66227
|
|
1580.0000 -74.21992 -69.88867 4.33124 2.50126 -69.18884 1048.80484
|
|
1585.0000 -74.41147 -70.11631 4.29516 2.38431 -70.36768 948.37587
|
|
1590.0000 -74.77823 -69.69593 5.08230 2.42512 -69.95633 982.04866
|
|
1595.0000 -74.27291 -70.81376 3.45915 2.32078 -71.00797 854.79167
|
|
1600.0000 -74.51201 -70.08952 4.42248 2.33524 -70.86228 925.99961
|
|
1605.0000 -75.45331 -72.09426 3.35905 2.36466 -70.56573 923.46334
|
|
1610.0000 -74.32784 -70.72738 3.60046 2.30152 -71.20212 863.48032
|
|
1615.0000 -73.26976 -68.98841 4.28134 2.43286 -69.87832 991.72185
|
|
1620.0000 -74.43263 -70.75427 3.67836 2.38737 -70.33680 958.62185
|
|
1625.0000 -74.45576 -69.90491 4.55085 2.43503 -69.85642 964.83562
|
|
1630.0000 -73.97614 -70.60126 3.37488 2.38162 -70.39480 935.50824
|
|
1635.0000 -75.06090 -70.40228 4.65862 2.32797 -70.93556 913.19174
|
|
1640.0000 -73.26023 -70.33994 2.92029 2.38945 -70.31588 977.03905
|
|
1645.0000 -73.14274 -69.93838 3.20436 2.42292 -69.97852 1010.20333
|
|
1650.0000 -72.93871 -69.06326 3.87545 2.51472 -69.05322 1020.58255
|
|
1655.0000 -73.53079 -69.54203 3.98876 2.54615 -68.73644 1071.97615
|
|
1660.0000 -73.08052 -69.51581 3.56471 2.45873 -69.61754 1016.79191
|
|
1665.0000 -74.35306 -70.52951 3.82355 2.44394 -69.76665 964.83919
|
|
1670.0000 -75.83549 -71.67209 4.16340 2.30700 -71.14688 831.84525
|
|
1675.0000 -74.57851 -71.23537 3.34314 2.27456 -71.47386 822.22883
|
|
1680.0000 -75.01541 -71.47844 3.53697 2.26084 -71.61220 797.86731
|
|
1685.0000 -73.68611 -69.95699 3.72912 2.35270 -70.68622 916.36417
|
|
1690.0000 -73.67975 -69.93715 3.74260 2.39945 -70.21506 972.84279
|
|
1695.0000 -72.71662 -68.44234 4.27428 2.52764 -68.92297 1037.40973
|
|
1700.0000 -72.85682 -68.84715 4.00967 2.55134 -68.68406 1052.65511
|
|
1705.0000 -74.53972 -70.38745 4.15226 2.46444 -69.56003 955.47740
|
|
1710.0000 -74.17419 -69.88212 4.29207 2.43732 -69.83338 984.48088
|
|
1715.0000 -74.14448 -69.84096 4.30353 2.39794 -70.23029 961.79813
|
|
1720.0000 -74.67151 -70.53301 4.13850 2.39587 -70.25113 965.74107
|
|
1725.0000 -74.73839 -70.85452 3.88387 2.32024 -71.01349 914.59689
|
|
1730.0000 -75.14980 -72.59526 2.55454 2.25827 -71.63804 821.94031
|
|
1735.0000 -75.38306 -71.98185 3.40121 2.16897 -72.53812 777.99736
|
|
1740.0000 -74.41329 -70.92991 3.48339 2.34078 -70.80640 940.79404
|
|
1745.0000 -74.42053 -71.36006 3.06047 2.29604 -71.25733 884.03241
|
|
1750.0000 -73.86357 -70.23705 3.62651 2.38010 -70.41013 913.16742
|
|
FREEZING PROCESS: loop number 8 T-loop= 919.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 919.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.17470 0.64681 -2.75495
|
|
force_rgl> df(natom) 1.32474 -4.94382 -1.07850
|
|
1755.0000 -74.08879 -71.31845 2.77034 2.32798 -70.93547 875.19955
|
|
1760.0000 -73.94227 -68.78979 5.15248 2.40346 -70.17462 988.62217
|
|
1765.0000 -73.77554 -69.96926 3.80628 2.48590 -69.34369 985.14526
|
|
1770.0000 -74.33135 -71.42976 2.90159 2.40762 -70.13266 967.10614
|
|
1775.0000 -75.24981 -71.60277 3.64704 2.27746 -71.44468 820.25937
|
|
1780.0000 -74.25549 -71.40299 2.85250 2.28045 -71.41449 860.49753
|
|
1785.0000 -74.21821 -70.18238 4.03583 2.35147 -70.69872 868.77106
|
|
1790.0000 -73.37055 -69.84678 3.52377 2.41056 -70.10309 977.98128
|
|
1795.0000 -74.86614 -70.90588 3.96026 2.38794 -70.33109 960.53231
|
|
1800.0000 -73.46699 -70.48795 2.97903 2.34533 -70.76055 878.84472
|
|
1805.0000 -74.20633 -70.83363 3.37271 2.27533 -71.46613 849.57936
|
|
1810.0000 -73.79488 -70.01834 3.77653 2.44857 -69.71999 1020.83072
|
|
1815.0000 -73.43776 -69.63755 3.80021 2.40484 -70.16071 953.54630
|
|
1820.0000 -75.46667 -71.40437 4.06231 2.38194 -70.39157 970.78375
|
|
1825.0000 -74.56046 -70.06525 4.49520 2.33235 -70.89139 853.50182
|
|
1830.0000 -74.24599 -70.86740 3.37859 2.35873 -70.62552 888.73116
|
|
1835.0000 -74.77629 -71.00679 3.76950 2.33827 -70.83176 840.39887
|
|
1840.0000 -74.58732 -70.72129 3.86603 2.36207 -70.59185 914.78639
|
|
1845.0000 -73.93519 -69.80608 4.12911 2.40141 -70.19534 962.25793
|
|
1850.0000 -75.62824 -71.68826 3.93998 2.30120 -71.20536 882.30280
|
|
1855.0000 -74.53758 -70.78878 3.74880 2.26646 -71.55548 853.75445
|
|
1860.0000 -73.82719 -69.81373 4.01347 2.39145 -70.29567 938.41356
|
|
1865.0000 -75.15908 -70.45757 4.70151 2.41278 -70.08065 927.72428
|
|
1870.0000 -75.29644 -71.86443 3.43201 2.27931 -71.42601 839.80681
|
|
1875.0000 -74.76438 -70.59301 4.17137 2.21025 -72.12209 820.87250
|
|
1880.0000 -73.37769 -69.56982 3.80786 2.40185 -70.19086 944.33222
|
|
1885.0000 -75.16595 -71.15886 4.00709 2.38814 -70.32910 929.72177
|
|
1890.0000 -74.00501 -70.04244 3.96257 2.32679 -70.94741 882.86978
|
|
1895.0000 -73.81912 -70.56010 3.25902 2.42070 -70.00092 935.18810
|
|
1900.0000 -74.60095 -71.34300 3.25795 2.29517 -71.26612 887.72665
|
|
1905.0000 -74.03678 -70.04483 3.99195 2.37215 -70.49020 908.97621
|
|
1910.0000 -73.85304 -69.89173 3.96131 2.39532 -70.25665 943.37810
|
|
1915.0000 -74.54972 -71.19575 3.35397 2.45826 -69.62225 1023.79858
|
|
1920.0000 -73.85844 -71.50545 2.35299 2.32551 -70.96033 859.46498
|
|
1925.0000 -75.34628 -71.32772 4.01856 2.29560 -71.26183 859.78020
|
|
1930.0000 -75.04908 -71.70600 3.34308 2.24838 -71.73772 827.00766
|
|
1935.0000 -75.14565 -71.15187 3.99378 2.31830 -71.03303 846.69399
|
|
1940.0000 -74.68777 -71.64853 3.03924 2.32237 -70.99194 893.27334
|
|
1945.0000 -74.13178 -69.97317 4.15861 2.32319 -70.98374 878.40315
|
|
1950.0000 -75.14029 -71.54685 3.59345 2.38535 -70.35715 917.94119
|
|
1955.0000 -75.19771 -71.89384 3.30387 2.26032 -71.61744 826.95070
|
|
1960.0000 -74.85683 -71.63131 3.22552 2.25928 -71.62793 855.54886
|
|
1965.0000 -73.90120 -70.65247 3.24873 2.32341 -70.98147 912.80000
|
|
1970.0000 -74.85820 -70.86551 3.99269 2.36468 -70.56552 964.77981
|
|
1975.0000 -73.11246 -70.49688 2.61559 2.29466 -71.27126 853.87834
|
|
1980.0000 -74.87305 -71.75491 3.11815 2.30321 -71.18510 873.30287
|
|
1985.0000 -74.92724 -71.39630 3.53094 2.29341 -71.28389 842.83038
|
|
1990.0000 -74.47547 -70.85557 3.61990 2.30628 -71.15412 814.99476
|
|
1995.0000 -73.16706 -70.06031 3.10675 2.39332 -70.27686 931.88991
|
|
2000.0000 -72.96706 -68.94919 4.01787 2.44783 -69.72744 949.69401
|
|
FREEZING PROCESS: loop number 9 T-loop= 894.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 894.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.22000 -1.13788 1.67456
|
|
force_rgl> df(natom) 2.72493 -1.86693 1.87257
|
|
2005.0000 -72.39597 -68.36525 4.03071 2.51662 -69.03409 1046.46396
|
|
2010.0000 -73.34083 -68.43494 4.90589 2.51515 -69.04892 1013.30066
|
|
2015.0000 -73.83524 -70.71253 3.12272 2.43173 -69.88970 975.41702
|
|
2020.0000 -74.45263 -69.67123 4.78140 2.36883 -70.52374 928.44089
|
|
2025.0000 -74.08683 -69.71276 4.37407 2.46573 -69.54696 1020.30942
|
|
2030.0000 -73.28048 -69.71653 3.56394 2.38788 -70.33172 929.73203
|
|
2035.0000 -73.27130 -68.16040 5.11090 2.50153 -69.18617 989.68100
|
|
2040.0000 -75.09627 -70.83001 4.26625 2.40791 -70.12975 897.72344
|
|
2045.0000 -74.83411 -71.63812 3.19599 2.28052 -71.41378 870.27088
|
|
2050.0000 -74.37666 -70.81180 3.56486 2.33622 -70.85236 896.32414
|
|
2055.0000 -74.07275 -70.96727 3.10547 2.29929 -71.22464 830.16114
|
|
2060.0000 -74.96538 -70.48747 4.47791 2.34292 -70.78481 917.50888
|
|
2065.0000 -73.86567 -69.70828 4.15739 2.46536 -69.55074 1027.27088
|
|
2070.0000 -73.93369 -70.31315 3.62054 2.41212 -70.08736 940.62042
|
|
2075.0000 -75.01493 -70.01820 4.99673 2.42286 -69.97914 957.73461
|
|
2080.0000 -73.59869 -70.03193 3.56676 2.33578 -70.85686 874.03478
|
|
2085.0000 -73.37204 -69.06551 4.30653 2.48370 -69.36590 1050.49075
|
|
2090.0000 -73.58177 -70.30382 3.27795 2.47043 -69.49961 1024.88957
|
|
2095.0000 -75.50122 -72.00827 3.49295 2.31524 -71.06380 825.63767
|
|
2100.0000 -74.43722 -70.34972 4.08749 2.30502 -71.16690 860.58246
|
|
2105.0000 -73.77673 -68.71932 5.05741 2.45346 -69.67064 1043.98116
|
|
2110.0000 -73.25551 -68.14812 5.10739 2.58574 -68.33740 1150.53826
|
|
2115.0000 -74.08230 -70.38924 3.69306 2.41216 -70.08697 982.37005
|
|
2120.0000 -75.03730 -70.84069 4.19661 2.34835 -70.73008 887.89348
|
|
2125.0000 -74.34456 -70.55916 3.78539 2.32602 -70.95514 895.74425
|
|
2130.0000 -74.17237 -70.68861 3.48376 2.32018 -71.01406 851.15970
|
|
2135.0000 -74.08871 -69.95495 4.13375 2.46207 -69.58389 988.95213
|
|
2140.0000 -74.72186 -70.44184 4.28002 2.31083 -71.10825 859.12463
|
|
2145.0000 -74.64824 -71.76390 2.88434 2.29939 -71.22363 884.81802
|
|
2150.0000 -75.56677 -72.21604 3.35073 2.21027 -72.12186 754.92791
|
|
2155.0000 -72.89030 -69.97440 2.91590 2.29737 -71.24397 891.08100
|
|
2160.0000 -73.57325 -70.32925 3.24400 2.39562 -70.25361 908.68529
|
|
2165.0000 -73.51211 -68.80334 4.70876 2.44804 -69.72527 1003.62936
|
|
2170.0000 -74.04654 -69.51027 4.53627 2.56343 -68.56219 1116.23767
|
|
2175.0000 -74.21651 -69.01162 5.20489 2.50386 -69.16269 1062.58047
|
|
2180.0000 -74.18214 -70.75799 3.42415 2.44621 -69.74374 957.75233
|
|
2185.0000 -75.03038 -70.78402 4.24636 2.33146 -70.90031 868.42851
|
|
2190.0000 -74.29045 -70.64322 3.64723 2.31482 -71.06805 903.08777
|
|
2195.0000 -73.39963 -70.37543 3.02420 2.36670 -70.54512 894.17295
|
|
2200.0000 -72.87390 -69.63750 3.23640 2.42145 -69.99332 919.14361
|
|
2205.0000 -74.39724 -70.23493 4.16231 2.41810 -70.02705 958.72759
|
|
2210.0000 -74.75056 -69.58104 5.16952 2.36222 -70.59033 970.23375
|
|
2215.0000 -75.04057 -71.03924 4.00134 2.39527 -70.25715 936.45297
|
|
2220.0000 -74.96843 -71.54375 3.42467 2.33097 -70.90530 897.50375
|
|
2225.0000 -74.18673 -70.59613 3.59060 2.28049 -71.41407 852.10050
|
|
2230.0000 -73.45107 -70.22034 3.23073 2.31371 -71.07931 869.76208
|
|
2235.0000 -74.16574 -70.53851 3.62724 2.39747 -70.23498 898.18343
|
|
2240.0000 -74.91361 -71.76039 3.15322 2.32287 -70.98694 872.49710
|
|
2245.0000 -73.28711 -70.14145 3.14566 2.34685 -70.74526 896.96587
|
|
2250.0000 -74.33559 -70.11757 4.21802 2.40067 -70.20277 1001.58759
|
|
FREEZING PROCESS: loop number 10 T-loop= 869.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 869.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.25366 4.60714 5.86697
|
|
force_rgl> df(natom) -2.34763 -3.25571 -0.00895
|
|
2255.0000 -74.45813 -71.18788 3.27025 2.28830 -71.33540 842.26239
|
|
2260.0000 -74.83379 -71.40337 3.43043 2.25303 -71.69089 846.23591
|
|
2265.0000 -75.49619 -70.99925 4.49694 2.25056 -71.71582 813.32460
|
|
2270.0000 -74.04694 -71.76312 2.28381 2.27616 -71.45775 806.20655
|
|
2275.0000 -73.26985 -69.12327 4.14658 2.37957 -70.41545 910.75485
|
|
2280.0000 -74.04385 -69.95528 4.08857 2.47370 -69.46669 1007.05312
|
|
2285.0000 -73.57259 -68.91794 4.65466 2.44346 -69.77143 964.63340
|
|
2290.0000 -72.92613 -69.58138 3.34475 2.48668 -69.33587 958.95517
|
|
2295.0000 -74.12326 -70.46910 3.65417 2.40389 -70.17033 997.26355
|
|
2300.0000 -74.56094 -71.25918 3.30176 2.31397 -71.07660 871.51379
|
|
2305.0000 -73.96011 -70.06702 3.89310 2.34249 -70.78921 928.81435
|
|
2310.0000 -74.40089 -71.42996 2.97093 2.35766 -70.63623 870.73135
|
|
2315.0000 -74.43185 -70.65996 3.77189 2.30529 -71.16413 862.71375
|
|
2320.0000 -74.05234 -69.97372 4.07861 2.35439 -70.66925 951.93144
|
|
2325.0000 -76.12849 -71.21579 4.91270 2.40178 -70.19160 961.43544
|
|
2330.0000 -74.04847 -70.08306 3.96541 2.39994 -70.21016 938.25144
|
|
2335.0000 -73.30990 -69.68307 3.62683 2.41867 -70.02129 920.70155
|
|
2340.0000 -74.10788 -70.66273 3.44515 2.50070 -69.19456 1012.11540
|
|
2345.0000 -74.41464 -70.94522 3.46942 2.34160 -70.79812 842.43126
|
|
2350.0000 -74.25125 -70.81807 3.43318 2.31096 -71.10695 836.67240
|
|
2355.0000 -74.58766 -69.81443 4.77323 2.36212 -70.59135 902.73122
|
|
2360.0000 -74.72172 -71.25086 3.47086 2.40774 -70.13149 954.42744
|
|
2365.0000 -75.86654 -72.32266 3.54387 2.22119 -72.01177 760.73901
|
|
2370.0000 -75.53062 -72.11773 3.41289 2.24182 -71.80382 856.99673
|
|
2375.0000 -75.49768 -72.00409 3.49359 2.23160 -71.90690 816.54880
|
|
2380.0000 -75.71301 -72.85770 2.85531 2.17506 -72.47674 745.27360
|
|
2385.0000 -74.89103 -71.76187 3.12916 2.20783 -72.14648 824.46486
|
|
2390.0000 -75.43196 -70.70553 4.72643 2.31693 -71.04684 885.11471
|
|
2395.0000 -74.19733 -70.24988 3.94745 2.33203 -70.89466 908.07171
|
|
2400.0000 -74.17831 -69.25019 4.92812 2.41797 -70.02838 924.30759
|
|
2405.0000 -73.93574 -70.60017 3.33557 2.44509 -69.75508 979.17262
|
|
2410.0000 -75.31492 -71.60583 3.70908 2.28794 -71.33905 862.50517
|
|
2415.0000 -74.85613 -71.25320 3.60293 2.30019 -71.21557 896.85757
|
|
2420.0000 -75.07199 -70.80306 4.26893 2.37146 -70.49721 920.21239
|
|
2425.0000 -71.98422 -67.42614 4.55808 2.46621 -69.54212 962.89516
|
|
2430.0000 -72.82422 -69.64618 3.17803 2.57442 -68.45150 1055.10798
|
|
2435.0000 -73.94071 -69.82270 4.11802 2.42371 -69.97057 920.86771
|
|
2440.0000 -74.38584 -70.30530 4.08053 2.43630 -69.84367 988.11153
|
|
2445.0000 -74.10468 -71.00505 3.09964 2.41019 -70.10682 951.66573
|
|
2450.0000 -74.15306 -70.66393 3.48913 2.32686 -70.94674 855.02659
|
|
2455.0000 -74.44480 -70.69976 3.74505 2.35323 -70.68092 904.76944
|
|
2460.0000 -73.97018 -69.16884 4.80134 2.37099 -70.50196 922.36568
|
|
2465.0000 -73.87683 -69.40755 4.46928 2.47508 -69.45277 1008.88988
|
|
2470.0000 -72.40946 -68.56554 3.84392 2.48173 -69.38573 1029.81581
|
|
2475.0000 -74.71958 -70.33257 4.38701 2.41899 -70.01816 956.53547
|
|
2480.0000 -74.15607 -71.03472 3.12135 2.37554 -70.45610 934.88159
|
|
2485.0000 -74.90984 -71.56027 3.34957 2.25535 -71.66755 812.09187
|
|
2490.0000 -74.92190 -72.43562 2.48628 2.24050 -71.81713 780.33650
|
|
2495.0000 -75.22610 -71.97562 3.25048 2.25146 -71.70666 789.59747
|
|
2500.0000 -74.47693 -71.78496 2.69196 2.24024 -71.81984 790.12633
|
|
FREEZING PROCESS: loop number 11 T-loop= 844.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 844.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.86081 -1.15540 0.06603
|
|
force_rgl> df(natom) 0.44252 -1.59988 0.99129
|
|
2505.0000 -75.63189 -72.44060 3.19129 2.29958 -71.22168 844.37725
|
|
2510.0000 -76.24789 -73.57345 2.67444 2.15557 -72.67317 757.87464
|
|
2515.0000 -75.21732 -72.45821 2.75912 2.16933 -72.53453 784.17811
|
|
2520.0000 -75.36510 -70.82356 4.54154 2.27654 -71.45393 837.42071
|
|
2525.0000 -76.29879 -72.74506 3.55373 2.24966 -71.72488 802.60323
|
|
2530.0000 -75.29351 -72.21005 3.08346 2.12852 -72.94583 737.14084
|
|
2535.0000 -76.60151 -73.78888 2.81263 2.09342 -73.29962 700.91117
|
|
2540.0000 -75.63569 -72.97514 2.66055 2.12175 -73.01409 713.07608
|
|
2545.0000 -75.90078 -72.24993 3.65085 2.15058 -72.72356 728.52757
|
|
2550.0000 -75.96342 -72.95704 3.00639 2.14503 -72.77946 735.11539
|
|
2555.0000 -75.87206 -72.38500 3.48705 2.19138 -72.31224 787.22972
|
|
2560.0000 -74.95196 -71.34965 3.60231 2.23100 -71.91290 784.92665
|
|
2565.0000 -74.89278 -71.52078 3.37201 2.28271 -71.39177 840.06730
|
|
2570.0000 -75.27289 -70.87513 4.39775 2.33301 -70.88472 899.86267
|
|
2575.0000 -74.32360 -70.31465 4.00895 2.33203 -70.89460 905.23212
|
|
2580.0000 -75.21714 -70.74524 4.47190 2.34130 -70.80120 916.89466
|
|
2585.0000 -74.02281 -70.87172 3.15109 2.30479 -71.16919 932.20062
|
|
2590.0000 -74.73601 -71.31442 3.42159 2.30096 -71.20775 845.13786
|
|
2595.0000 -73.81131 -70.55257 3.25874 2.33466 -70.86812 914.15833
|
|
2600.0000 -74.16024 -70.35250 3.80774 2.38690 -70.34151 923.38076
|
|
2605.0000 -74.17771 -71.28123 2.89648 2.33973 -70.81701 893.08609
|
|
2610.0000 -74.09207 -70.99444 3.09763 2.32610 -70.95435 880.43060
|
|
2615.0000 -74.72482 -69.81168 4.91314 2.39395 -70.27047 931.65529
|
|
2620.0000 -75.80809 -72.27753 3.53056 2.29897 -71.22785 871.14118
|
|
2625.0000 -75.65356 -72.64650 3.00707 2.20561 -72.16889 818.51612
|
|
2630.0000 -76.10813 -72.86244 3.24569 2.14363 -72.79357 726.34592
|
|
2635.0000 -74.71000 -71.68922 3.02078 2.23767 -71.84568 849.84672
|
|
2640.0000 -73.82349 -69.80662 4.01686 2.35101 -70.70327 942.57691
|
|
2645.0000 -74.23974 -71.31134 2.92840 2.29333 -71.28464 868.24907
|
|
2650.0000 -75.15199 -72.31524 2.83676 2.27096 -71.51014 875.72837
|
|
2655.0000 -75.49155 -72.36963 3.12191 2.19575 -72.26821 762.05051
|
|
2660.0000 -75.64139 -72.20986 3.43153 2.22917 -71.93137 790.40611
|
|
2665.0000 -75.36478 -71.90697 3.45781 2.19848 -72.24072 764.26515
|
|
2670.0000 -75.85369 -71.91757 3.93612 2.20468 -72.17825 799.22945
|
|
2675.0000 -75.32613 -72.72845 2.59768 2.21399 -72.08438 786.79185
|
|
2680.0000 -75.51239 -73.41273 2.09966 2.13286 -72.90215 701.56908
|
|
2685.0000 -74.66915 -71.76921 2.89994 2.18505 -72.37604 717.31067
|
|
2690.0000 -74.80795 -71.72285 3.08510 2.26170 -71.60350 787.83129
|
|
2695.0000 -75.25109 -71.98894 3.26215 2.23265 -71.89634 804.82670
|
|
2700.0000 -75.17383 -71.75289 3.42094 2.26182 -71.60225 849.69196
|
|
2705.0000 -76.34464 -72.25442 4.09022 2.24217 -71.80034 843.55311
|
|
2710.0000 -74.81023 -70.19371 4.61652 2.35460 -70.66710 927.88487
|
|
2715.0000 -74.14827 -68.96217 5.18610 2.39534 -70.25649 944.78810
|
|
2720.0000 -75.51479 -71.75896 3.75583 2.32723 -70.94299 862.95804
|
|
2725.0000 -74.92219 -72.28637 2.63582 2.22670 -71.95626 807.06022
|
|
2730.0000 -75.85280 -73.00383 2.84897 2.19695 -72.25612 744.32707
|
|
2735.0000 -75.51034 -72.33878 3.17156 2.15610 -72.66791 730.66349
|
|
2740.0000 -75.47646 -71.70563 3.77084 2.21497 -72.07455 792.21566
|
|
2745.0000 -73.50027 -70.20880 3.29148 2.34796 -70.73401 933.29869
|
|
2750.0000 -74.89253 -70.59416 4.29837 2.39628 -70.24702 959.00467
|
|
FREEZING PROCESS: loop number 12 T-loop= 819.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 819.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59541 -2.42041 1.76335
|
|
force_rgl> df(natom) 0.95847 2.78204 -2.28218
|
|
2755.0000 -75.21463 -71.18375 4.03088 2.30905 -71.12628 843.99852
|
|
2760.0000 -74.44133 -69.95434 4.48699 2.35506 -70.66247 944.47405
|
|
2765.0000 -74.18376 -71.75718 2.42658 2.32483 -70.96722 898.30597
|
|
2770.0000 -75.11664 -71.42000 3.69665 2.25838 -71.63698 790.78686
|
|
2775.0000 -75.80875 -72.77084 3.03792 2.23530 -71.86956 836.62440
|
|
2780.0000 -74.67745 -71.30022 3.37723 2.24102 -71.81197 862.57414
|
|
2785.0000 -75.48250 -71.65275 3.82975 2.19662 -72.25950 756.75174
|
|
2790.0000 -74.57749 -71.52371 3.05378 2.24524 -71.76943 790.54948
|
|
2795.0000 -74.69309 -71.74081 2.95228 2.21000 -72.12460 803.92078
|
|
2800.0000 -74.45280 -70.95045 3.50235 2.25468 -71.67429 812.77432
|
|
2805.0000 -75.46248 -72.25997 3.20251 2.27903 -71.42877 824.01664
|
|
2810.0000 -74.84924 -71.91487 2.93437 2.21468 -72.07743 814.08444
|
|
2815.0000 -75.03233 -71.52642 3.50591 2.26339 -71.58641 900.54352
|
|
2820.0000 -73.29272 -69.73865 3.55407 2.39400 -70.27004 926.79407
|
|
2825.0000 -74.71101 -71.49805 3.21296 2.38274 -70.38346 935.17389
|
|
2830.0000 -75.46652 -72.28328 3.18324 2.24808 -71.74078 819.75458
|
|
2835.0000 -74.81357 -71.71166 3.10191 2.22566 -71.96677 774.09679
|
|
2840.0000 -74.53557 -71.81781 2.71775 2.26125 -71.60798 819.44444
|
|
2845.0000 -74.67672 -71.24320 3.43352 2.27584 -71.46096 816.82727
|
|
2850.0000 -75.32668 -71.56695 3.75973 2.31861 -71.02984 852.55111
|
|
2855.0000 -74.96388 -72.66904 2.29483 2.23828 -71.83959 820.85428
|
|
2860.0000 -75.98386 -73.12150 2.86236 2.12316 -72.99987 699.38572
|
|
2865.0000 -75.79055 -72.26729 3.52326 2.16064 -72.62212 765.09557
|
|
2870.0000 -74.80753 -71.63012 3.17741 2.24646 -71.75706 849.18589
|
|
2875.0000 -73.75479 -70.92781 2.82698 2.28481 -71.37052 856.67227
|
|
2880.0000 -75.17217 -71.68208 3.49009 2.27228 -71.49680 841.70543
|
|
2885.0000 -75.50849 -71.86730 3.64119 2.26662 -71.55390 821.18003
|
|
2890.0000 -75.42220 -72.40434 3.01786 2.22594 -71.96392 766.95474
|
|
2895.0000 -75.31261 -70.90387 4.40874 2.23987 -71.82348 792.04060
|
|
2900.0000 -75.15069 -71.26958 3.88111 2.33614 -70.85316 946.59330
|
|
2905.0000 -74.54596 -71.86021 2.68575 2.28005 -71.41856 829.58166
|
|
2910.0000 -75.15013 -72.24208 2.90805 2.21693 -72.05470 761.21871
|
|
2915.0000 -75.13497 -71.95998 3.17500 2.22046 -72.01912 800.49666
|
|
2920.0000 -74.63339 -71.74025 2.89315 2.27216 -71.49805 852.25795
|
|
2925.0000 -74.03323 -71.39835 2.63488 2.24386 -71.78329 835.23932
|
|
2930.0000 -75.48583 -71.73500 3.75083 2.21112 -72.11335 768.73000
|
|
2935.0000 -75.28446 -71.60604 3.67842 2.29690 -71.24866 864.00463
|
|
2940.0000 -73.96704 -70.44293 3.52410 2.29201 -71.29799 899.14623
|
|
2945.0000 -74.33418 -70.43120 3.90298 2.37835 -70.42771 964.55108
|
|
2950.0000 -75.20572 -72.52843 2.67729 2.23367 -71.88606 722.44937
|
|
2955.0000 -75.45421 -72.25043 3.20378 2.17406 -72.48688 755.59492
|
|
2960.0000 -75.06157 -72.23164 2.82993 2.18102 -72.41671 760.22879
|
|
2965.0000 -74.54185 -71.00922 3.53263 2.24745 -71.74716 763.87705
|
|
2970.0000 -75.18066 -71.82303 3.35763 2.28373 -71.38146 871.76472
|
|
2975.0000 -75.81320 -71.44026 4.37293 2.29677 -71.25005 893.71203
|
|
2980.0000 -74.73097 -70.49590 4.23507 2.27330 -71.48652 845.29801
|
|
2985.0000 -73.99703 -71.35907 2.63796 2.32912 -70.92391 915.24183
|
|
2990.0000 -74.75605 -71.35988 3.39616 2.31029 -71.11371 846.79038
|
|
2995.0000 -75.56844 -72.24617 3.32227 2.19482 -72.27757 742.37998
|
|
3000.0000 -75.01672 -71.72739 3.28933 2.22802 -71.94299 760.42356
|
|
FREEZING PROCESS: loop number 13 T-loop= 794.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 794.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.03440 2.38097 1.29257
|
|
force_rgl> df(natom) -0.08822 -0.86051 -0.64684
|
|
3005.0000 -75.06838 -71.42377 3.64460 2.27219 -71.49778 857.27070
|
|
3010.0000 -74.26461 -70.27771 3.98689 2.39820 -70.22766 980.30832
|
|
3015.0000 -74.57939 -71.91320 2.66618 2.30381 -71.17908 887.75098
|
|
3020.0000 -75.81882 -71.91194 3.90688 2.19242 -72.30177 784.15446
|
|
3025.0000 -75.17926 -72.08324 3.09602 2.24035 -71.81872 800.04317
|
|
3030.0000 -75.26408 -72.53869 2.72539 2.19388 -72.28710 771.53436
|
|
3035.0000 -75.28355 -71.74076 3.54278 2.22520 -71.97139 780.04924
|
|
3040.0000 -74.77782 -70.93223 3.84558 2.31005 -71.11614 886.47726
|
|
3045.0000 -74.47579 -70.96624 3.50956 2.33351 -70.87973 895.16542
|
|
3050.0000 -76.11197 -72.46329 3.64867 2.23352 -71.88753 793.00584
|
|
3055.0000 -75.12414 -71.68916 3.43498 2.23343 -71.88840 821.34349
|
|
3060.0000 -75.21816 -72.45995 2.75821 2.23497 -71.87291 813.53557
|
|
3065.0000 -76.08579 -73.05285 3.03294 2.15251 -72.70401 692.58654
|
|
3070.0000 -75.58241 -72.15906 3.42335 2.17084 -72.51935 748.85042
|
|
3075.0000 -75.85861 -72.59874 3.25987 2.17019 -72.52583 740.32990
|
|
3080.0000 -75.52391 -72.13320 3.39071 2.15068 -72.72252 762.29119
|
|
3085.0000 -75.97978 -73.16658 2.81320 2.13783 -72.85201 748.13908
|
|
3090.0000 -75.80097 -72.63786 3.16311 2.08585 -73.37594 696.54420
|
|
3095.0000 -75.74418 -72.82030 2.92388 2.20131 -72.21222 783.59264
|
|
3100.0000 -75.45178 -72.22350 3.22828 2.18835 -72.34285 794.19466
|
|
3105.0000 -74.56725 -71.32707 3.24019 2.28073 -71.41168 850.37366
|
|
3110.0000 -75.53000 -71.48802 4.04198 2.22067 -72.01703 758.96327
|
|
3115.0000 -76.41133 -73.77362 2.63771 2.21583 -72.06580 804.66126
|
|
3120.0000 -75.28365 -71.86409 3.41956 2.14664 -72.76319 674.02824
|
|
3125.0000 -75.55046 -72.46891 3.08154 2.23355 -71.88727 837.04840
|
|
3130.0000 -75.51748 -72.86130 2.65618 2.12210 -73.01062 684.27731
|
|
3135.0000 -75.34910 -72.38573 2.96338 2.17747 -72.45245 740.00987
|
|
3140.0000 -75.50466 -72.38905 3.11561 2.23102 -71.91268 777.98993
|
|
3145.0000 -74.39458 -71.48185 2.91272 2.26484 -71.57180 839.68310
|
|
3150.0000 -75.67883 -72.47340 3.20544 2.23322 -71.89060 759.01667
|
|
3155.0000 -76.23263 -72.89275 3.33988 2.17103 -72.51741 730.16510
|
|
3160.0000 -75.78781 -73.12180 2.66601 2.15715 -72.65730 747.86163
|
|
3165.0000 -75.71534 -71.67639 4.03895 2.18937 -72.33250 781.09468
|
|
3170.0000 -74.64785 -71.60782 3.04003 2.29512 -71.26668 884.03329
|
|
3175.0000 -75.03808 -71.76359 3.27449 2.31354 -71.08101 875.31342
|
|
3180.0000 -74.51778 -70.92087 3.59692 2.25607 -71.66023 840.13728
|
|
3185.0000 -75.11678 -71.75436 3.36242 2.27729 -71.44639 841.30309
|
|
3190.0000 -76.09038 -72.81441 3.27596 2.18506 -72.37602 771.00824
|
|
3195.0000 -76.17325 -72.62391 3.54935 2.10762 -73.15650 698.68427
|
|
3200.0000 -75.78622 -72.33115 3.45506 2.20856 -72.13912 797.71835
|
|
3205.0000 -76.18474 -72.42000 3.76474 2.17542 -72.47314 756.61103
|
|
3210.0000 -75.02311 -72.70499 2.31813 2.16747 -72.55325 778.03220
|
|
3215.0000 -74.85906 -71.29575 3.56331 2.16710 -72.55703 740.41797
|
|
3220.0000 -73.84189 -70.24943 3.59246 2.28579 -71.36065 819.97597
|
|
3225.0000 -75.10797 -71.58662 3.52135 2.33685 -70.84599 872.57765
|
|
3230.0000 -75.50747 -72.65490 2.85258 2.20241 -72.20109 783.17740
|
|
3235.0000 -76.01956 -72.81229 3.20727 2.15574 -72.67150 736.75472
|
|
3240.0000 -75.47397 -72.97107 2.50290 2.16288 -72.59951 737.96158
|
|
3245.0000 -75.94282 -72.68721 3.25562 2.14112 -72.81884 730.19788
|
|
3250.0000 -75.63605 -72.22924 3.40681 2.24555 -71.76631 810.86587
|
|
FREEZING PROCESS: loop number 14 T-loop= 769.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 769.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72637 3.88038 5.85160
|
|
force_rgl> df(natom) 3.11725 -1.97430 -1.79695
|
|
3255.0000 -75.38585 -72.52972 2.85613 2.17269 -72.50063 765.18831
|
|
3260.0000 -75.21607 -72.34991 2.86616 2.16950 -72.53284 708.87327
|
|
3265.0000 -75.46407 -71.73322 3.73085 2.26188 -71.60165 835.43055
|
|
3270.0000 -74.75895 -71.56596 3.19299 2.30097 -71.20771 875.54751
|
|
3275.0000 -76.03602 -72.59300 3.44302 2.22730 -71.95023 789.95561
|
|
3280.0000 -75.70331 -72.68851 3.01480 2.19654 -72.26022 768.89545
|
|
3285.0000 -76.14291 -72.66232 3.48059 2.19746 -72.25103 795.40960
|
|
3290.0000 -75.19378 -72.08965 3.10413 2.17309 -72.49659 816.05260
|
|
3295.0000 -74.34114 -70.43643 3.90471 2.30340 -71.18316 842.84883
|
|
3300.0000 -75.12965 -71.61800 3.51165 2.29597 -71.25805 894.21260
|
|
3305.0000 -75.95638 -71.91020 4.04618 2.22818 -71.94132 793.23544
|
|
3310.0000 -75.54354 -72.19206 3.35148 2.17874 -72.43972 768.46466
|
|
3315.0000 -76.43661 -73.34395 3.09266 2.18216 -72.40517 745.80879
|
|
3320.0000 -76.40108 -73.70540 2.69568 2.08559 -73.37854 703.77152
|
|
3325.0000 -76.11272 -73.48571 2.62702 2.07091 -73.52653 684.45257
|
|
3330.0000 -75.94947 -73.08522 2.86425 2.11538 -73.07834 734.68001
|
|
3335.0000 -75.73705 -73.00810 2.72895 2.11265 -73.10580 699.46220
|
|
3340.0000 -76.42345 -73.74645 2.67700 2.09286 -73.30534 662.64333
|
|
3345.0000 -76.21073 -73.37090 2.83983 2.07931 -73.44184 693.42161
|
|
3350.0000 -76.12595 -72.59395 3.53201 2.10454 -73.18755 660.49286
|
|
3355.0000 -76.08168 -73.55794 2.52374 2.16451 -72.58314 811.19406
|
|
3360.0000 -75.89266 -72.73964 3.15302 2.08341 -73.40052 683.15173
|
|
3365.0000 -76.16128 -72.75355 3.40773 2.18778 -72.34861 803.51579
|
|
3370.0000 -75.10719 -71.70695 3.40025 2.19596 -72.26609 759.90341
|
|
3375.0000 -74.77635 -70.75877 4.01758 2.24721 -71.74955 812.40380
|
|
3380.0000 -75.30175 -72.89876 2.40300 2.25364 -71.68478 833.62186
|
|
3385.0000 -76.14295 -72.21364 3.92931 2.15126 -72.71662 723.22391
|
|
3390.0000 -75.98291 -73.31499 2.66791 2.20083 -72.21706 744.09447
|
|
3395.0000 -75.82476 -72.69949 3.12527 2.05306 -73.70641 685.58902
|
|
3400.0000 -75.81888 -73.07482 2.74406 2.16680 -72.56003 746.46148
|
|
3405.0000 -75.58863 -72.75594 2.83268 2.11537 -73.07841 729.33650
|
|
3410.0000 -75.55085 -73.01838 2.53248 2.14028 -72.82732 762.53231
|
|
3415.0000 -75.96487 -73.29098 2.67389 2.11939 -73.03786 673.22222
|
|
3420.0000 -74.84800 -72.52405 2.32396 2.14867 -72.74278 704.53920
|
|
3425.0000 -75.46445 -72.37269 3.09176 2.24280 -71.79397 829.07633
|
|
3430.0000 -75.07372 -72.51341 2.56032 2.16365 -72.59176 743.35121
|
|
3435.0000 -75.10243 -71.89008 3.21236 2.22294 -71.99417 804.81900
|
|
3440.0000 -75.34343 -71.93439 3.40904 2.18316 -72.39512 737.50151
|
|
3445.0000 -76.06006 -72.60011 3.45995 2.19760 -72.24960 768.99668
|
|
3450.0000 -75.07869 -72.59802 2.48066 2.11572 -73.07484 726.72052
|
|
3455.0000 -76.20138 -73.39689 2.80450 2.12600 -72.97124 745.08419
|
|
3460.0000 -75.61916 -73.00896 2.61020 2.11469 -73.08521 678.00487
|
|
3465.0000 -74.64443 -71.47363 3.17081 2.20771 -72.14770 762.71285
|
|
3470.0000 -76.36014 -72.88546 3.47468 2.21080 -72.11655 765.57574
|
|
3475.0000 -77.18507 -74.33280 2.85227 2.10766 -73.15616 727.92951
|
|
3480.0000 -76.24213 -72.38163 3.86050 2.07734 -73.46176 656.60421
|
|
3485.0000 -75.85625 -73.02867 2.82758 2.12353 -72.99620 694.69346
|
|
3490.0000 -76.63262 -72.91500 3.71762 2.07736 -73.46157 672.25026
|
|
3495.0000 -75.34854 -72.38630 2.96224 2.16996 -72.52817 746.20415
|
|
3500.0000 -75.34368 -72.69135 2.65233 2.14507 -72.77901 716.04398
|
|
FREEZING PROCESS: loop number 15 T-loop= 744.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 744.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.04553 2.99039 -0.79310
|
|
force_rgl> df(natom) 1.59210 1.76205 3.05163
|
|
3505.0000 -75.39018 -72.15003 3.24015 2.18634 -72.36302 761.61885
|
|
3510.0000 -74.93553 -70.71743 4.21809 2.27702 -71.44905 837.23846
|
|
3515.0000 -75.20504 -71.57300 3.63204 2.22532 -71.97016 806.11926
|
|
3520.0000 -74.44195 -71.40119 3.04076 2.32281 -70.98758 853.03560
|
|
3525.0000 -75.85302 -72.93002 2.92299 2.21123 -72.11215 805.48835
|
|
3530.0000 -76.09422 -72.98963 3.10460 2.08145 -73.42031 662.07796
|
|
3535.0000 -75.41225 -71.94710 3.46515 2.19855 -72.23997 784.14180
|
|
3540.0000 -74.59365 -71.32109 3.27256 2.24544 -71.76735 815.78778
|
|
3545.0000 -75.06715 -72.04804 3.01911 2.24109 -71.81123 778.56743
|
|
3550.0000 -75.69066 -72.10916 3.58150 2.20372 -72.18791 740.80575
|
|
3555.0000 -75.30536 -71.62047 3.68489 2.16441 -72.58409 709.79064
|
|
3560.0000 -75.86458 -72.32732 3.53726 2.20612 -72.16374 822.10323
|
|
3565.0000 -75.57495 -72.02041 3.55454 2.21900 -72.03385 776.93387
|
|
3570.0000 -74.76128 -71.68315 3.07813 2.28522 -71.36647 853.12997
|
|
3575.0000 -75.50542 -72.31945 3.18597 2.24823 -71.73923 815.37425
|
|
3580.0000 -76.14042 -72.91829 3.22213 2.16772 -72.55072 746.16355
|
|
3585.0000 -76.16791 -73.02968 3.13823 2.14379 -72.79198 732.16846
|
|
3590.0000 -75.92574 -72.61792 3.30781 2.15604 -72.66844 732.18428
|
|
3595.0000 -75.85001 -72.93661 2.91340 2.11962 -73.03554 718.57711
|
|
3600.0000 -75.21143 -72.73876 2.47267 2.14953 -72.73407 708.98272
|
|
3605.0000 -76.22200 -73.10237 3.11962 2.15169 -72.71230 721.59433
|
|
3610.0000 -75.33531 -72.58787 2.74743 2.11464 -73.08575 665.63931
|
|
3615.0000 -75.37801 -72.24903 3.12898 2.23395 -71.88324 749.03688
|
|
3620.0000 -75.64608 -71.69737 3.94871 2.21694 -72.05465 799.00352
|
|
3625.0000 -75.35864 -71.69653 3.66211 2.26421 -71.57815 820.91306
|
|
3630.0000 -74.84723 -71.13750 3.70973 2.26691 -71.55102 841.34458
|
|
3635.0000 -75.23678 -72.02208 3.21470 2.23244 -71.89837 804.12675
|
|
3640.0000 -76.33395 -73.55448 2.77947 2.13862 -72.84410 731.53398
|
|
3645.0000 -74.86647 -71.72788 3.13858 2.16284 -72.59998 741.35289
|
|
3650.0000 -75.18412 -72.18614 2.99798 2.23936 -71.82871 824.78921
|
|
3655.0000 -74.90290 -71.73213 3.17077 2.19779 -72.24771 789.01998
|
|
3660.0000 -74.55816 -71.58772 2.97044 2.26840 -71.53600 824.34764
|
|
3665.0000 -75.96950 -72.07141 3.89809 2.21511 -72.07304 799.11599
|
|
3670.0000 -76.13464 -72.88139 3.25325 2.17634 -72.46388 772.16492
|
|
3675.0000 -75.99530 -73.10184 2.89346 2.15881 -72.64056 760.20726
|
|
3680.0000 -75.38727 -72.33619 3.05108 2.13936 -72.83660 716.04423
|
|
3685.0000 -75.57146 -72.13797 3.43350 2.18229 -72.40387 791.71951
|
|
3690.0000 -75.64597 -73.21054 2.43543 2.16526 -72.57558 761.52046
|
|
3695.0000 -74.95158 -71.20598 3.74560 2.18986 -72.32755 803.32608
|
|
3700.0000 -74.89588 -71.87691 3.01897 2.27847 -71.43446 825.21253
|
|
3705.0000 -75.21697 -71.72512 3.49185 2.22429 -71.98052 800.23994
|
|
3710.0000 -73.77359 -70.74044 3.03315 2.29536 -71.26420 874.76572
|
|
3715.0000 -76.01488 -72.15752 3.85736 2.27749 -71.44438 887.59087
|
|
3720.0000 -75.72649 -72.68282 3.04367 2.15669 -72.66197 730.57164
|
|
3725.0000 -75.33620 -71.86159 3.47462 2.17800 -72.44717 758.78303
|
|
3730.0000 -75.27257 -72.16412 3.10845 2.21911 -72.03281 783.72790
|
|
3735.0000 -74.63100 -71.81163 2.81937 2.22887 -71.93440 776.55920
|
|
3740.0000 -75.40509 -72.16488 3.24021 2.21347 -72.08958 798.03959
|
|
3745.0000 -75.96357 -72.97439 2.98917 2.16163 -72.61215 695.27645
|
|
3750.0000 -75.00981 -71.44966 3.56014 2.20547 -72.17026 775.16567
|
|
FREEZING PROCESS: loop number 16 T-loop= 719.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 719.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.88830 4.08308 -1.29602
|
|
force_rgl> df(natom) 1.55952 -1.79659 -1.25540
|
|
3755.0000 -75.74733 -72.63004 3.11729 2.21766 -72.04737 775.82825
|
|
3760.0000 -76.42144 -72.91008 3.51136 2.13304 -72.90034 709.11531
|
|
3765.0000 -75.94788 -73.10985 2.83802 2.11208 -73.11158 714.56356
|
|
3770.0000 -76.11015 -73.86479 2.24536 2.05114 -73.72583 647.46170
|
|
3775.0000 -75.80759 -73.47767 2.32991 2.09177 -73.31623 656.80726
|
|
3780.0000 -75.95284 -72.26327 3.68957 2.14212 -72.80883 720.64937
|
|
3785.0000 -75.54241 -73.01514 2.52727 2.20476 -72.17745 807.48814
|
|
3790.0000 -75.37896 -72.61279 2.76618 2.13362 -72.89449 691.77969
|
|
3795.0000 -76.08017 -73.58945 2.49072 2.13073 -72.92361 730.24697
|
|
3800.0000 -75.72032 -72.76713 2.95319 2.11498 -73.08229 726.16069
|
|
3805.0000 -75.38075 -72.58693 2.79381 2.18204 -72.40644 776.42175
|
|
3810.0000 -76.44999 -73.40993 3.04006 2.10890 -73.14363 716.29017
|
|
3815.0000 -76.48484 -72.49586 3.98898 2.11028 -73.12974 709.79518
|
|
3820.0000 -76.21394 -72.94350 3.27044 2.12493 -72.98206 755.87450
|
|
3825.0000 -76.06947 -72.94070 3.12876 2.12127 -73.01893 716.79608
|
|
3830.0000 -76.37618 -73.53782 2.83836 2.09240 -73.30998 662.62410
|
|
3835.0000 -76.89854 -74.09390 2.80464 2.12329 -72.99858 741.64546
|
|
3840.0000 -76.42520 -73.93619 2.48901 2.02481 -73.99115 614.67309
|
|
3845.0000 -76.51998 -73.68395 2.83604 2.00810 -74.15966 627.97770
|
|
3850.0000 -76.57924 -73.20895 3.37029 2.07220 -73.51354 698.62586
|
|
3855.0000 -75.73675 -73.10637 2.63038 2.12698 -72.96139 763.59651
|
|
3860.0000 -76.00206 -72.59236 3.40970 2.15139 -72.71536 789.01363
|
|
3865.0000 -75.69129 -72.77504 2.91625 2.11743 -73.05761 691.90192
|
|
3870.0000 -75.27268 -72.42588 2.84680 2.22447 -71.97877 771.72930
|
|
3875.0000 -74.75939 -71.94008 2.81932 2.19053 -72.32084 753.83193
|
|
3880.0000 -75.56908 -72.41385 3.15524 2.18919 -72.33435 734.15828
|
|
3885.0000 -75.47356 -72.15659 3.31697 2.21722 -72.05186 794.73241
|
|
3890.0000 -75.86171 -72.60828 3.25343 2.15182 -72.71097 736.32885
|
|
3895.0000 -74.41759 -71.99344 2.42415 2.21572 -72.06695 757.77228
|
|
3900.0000 -75.78178 -72.87468 2.90710 2.16025 -72.62601 706.21389
|
|
3905.0000 -76.34643 -73.36223 2.98420 2.13334 -72.89725 749.97903
|
|
3910.0000 -75.88342 -73.17384 2.70958 2.07755 -73.45957 658.88078
|
|
3915.0000 -76.85621 -72.97968 3.87653 2.12404 -72.99104 750.47399
|
|
3920.0000 -77.22164 -74.68681 2.53483 2.03261 -73.91254 653.79672
|
|
3925.0000 -76.52278 -74.74772 1.77506 1.95752 -74.66945 557.49185
|
|
3930.0000 -76.34790 -73.26826 3.07965 2.05480 -73.68887 651.52263
|
|
3935.0000 -76.39896 -73.88869 2.51027 2.10852 -73.14744 706.94820
|
|
3940.0000 -77.02534 -74.95866 2.06668 1.96397 -74.60445 599.44442
|
|
3945.0000 -76.85104 -74.14578 2.70526 1.98521 -74.39034 613.27499
|
|
3950.0000 -76.20325 -73.11329 3.08996 2.01978 -74.04187 620.61008
|
|
3955.0000 -75.99420 -72.91814 3.07606 2.11620 -73.07002 687.44099
|
|
3960.0000 -75.99314 -73.38746 2.60569 2.13553 -72.87524 730.27568
|
|
3965.0000 -75.79007 -72.89920 2.89087 2.11835 -73.04840 711.79544
|
|
3970.0000 -75.51785 -71.74827 3.76958 2.17526 -72.47471 748.43012
|
|
3975.0000 -75.72599 -72.97342 2.75258 2.23404 -71.88234 801.98254
|
|
3980.0000 -75.55715 -73.27038 2.28677 2.12353 -72.99615 681.34941
|
|
3985.0000 -75.92515 -72.33778 3.58737 2.12939 -72.93709 685.56794
|
|
3990.0000 -75.64327 -72.82375 2.81952 2.14355 -72.79436 723.15650
|
|
3995.0000 -75.22304 -72.33909 2.88394 2.16294 -72.59890 737.78023
|
|
4000.0000 -74.72673 -72.17739 2.54934 2.21348 -72.08950 785.45399
|
|
FREEZING PROCESS: loop number 17 T-loop= 694.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 694.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -13.03067 5.15846 1.08903
|
|
force_rgl> df(natom) 1.03130 1.68503 1.70932
|
|
4005.0000 -75.31797 -72.21426 3.10372 2.20548 -72.17011 783.74183
|
|
4010.0000 -75.27967 -73.08419 2.19548 2.14072 -72.82294 732.66455
|
|
4015.0000 -75.57464 -72.74066 2.83399 2.12231 -73.00849 702.09898
|
|
4020.0000 -75.44139 -72.95440 2.48699 2.13874 -72.84288 751.50036
|
|
4025.0000 -75.73126 -73.07401 2.65724 2.11483 -73.08386 719.24233
|
|
4030.0000 -76.55737 -73.66657 2.89080 2.09254 -73.30856 690.82686
|
|
4035.0000 -76.78157 -73.41286 3.36871 2.10758 -73.15697 664.79235
|
|
4040.0000 -75.82836 -73.40790 2.42046 2.10712 -73.16159 736.66795
|
|
4045.0000 -76.02578 -74.05847 1.96731 2.04229 -73.81497 614.72961
|
|
4050.0000 -76.76259 -72.90897 3.85363 2.07681 -73.46704 687.56318
|
|
4055.0000 -76.62431 -73.33521 3.28911 2.09618 -73.27180 742.04874
|
|
4060.0000 -76.59918 -74.21155 2.38763 2.04922 -73.74518 652.95981
|
|
4065.0000 -76.44990 -72.65738 3.79252 2.06113 -73.62509 664.55694
|
|
4070.0000 -76.22083 -73.07542 3.14542 2.14126 -72.81748 733.08622
|
|
4075.0000 -76.43329 -73.86180 2.57149 2.12308 -73.00068 717.01039
|
|
4080.0000 -76.02870 -73.97795 2.05075 1.99785 -74.26297 579.62387
|
|
4085.0000 -75.99007 -73.15220 2.83787 2.06034 -73.63310 669.25769
|
|
4090.0000 -75.97084 -73.44052 2.53031 2.06983 -73.53742 666.03012
|
|
4095.0000 -75.90471 -73.62642 2.27828 2.07673 -73.46789 637.50366
|
|
4100.0000 -76.99455 -74.52159 2.47296 2.06323 -73.60393 630.22324
|
|
4105.0000 -76.33924 -73.67800 2.66124 2.03652 -73.87313 659.07249
|
|
4110.0000 -76.56012 -73.62798 2.93214 2.08338 -73.40080 655.12032
|
|
4115.0000 -75.39621 -72.14354 3.25267 2.10375 -73.19554 704.96347
|
|
4120.0000 -76.51057 -73.10654 3.40404 2.17894 -72.43764 808.70646
|
|
4125.0000 -77.22427 -75.00670 2.21757 1.97968 -74.44609 597.26204
|
|
4130.0000 -76.59460 -73.57812 3.01648 1.98297 -74.41290 583.21638
|
|
4135.0000 -75.68876 -72.51621 3.17255 2.12133 -73.01835 709.22967
|
|
4140.0000 -75.86639 -72.89883 2.96756 2.13215 -72.90930 723.43311
|
|
4145.0000 -76.03749 -73.18234 2.85514 2.13204 -72.91034 711.23607
|
|
4150.0000 -75.99205 -73.25823 2.73382 2.07894 -73.44560 677.33041
|
|
4155.0000 -76.33870 -73.69703 2.64167 2.10171 -73.21608 697.73319
|
|
4160.0000 -75.76965 -72.09425 3.67540 2.11697 -73.06225 684.69651
|
|
4165.0000 -75.08384 -71.84868 3.23516 2.21810 -72.04294 784.46835
|
|
4170.0000 -76.54170 -73.11862 3.42309 2.15580 -72.67094 750.12809
|
|
4175.0000 -75.60769 -72.84181 2.76588 2.16663 -72.56176 729.37763
|
|
4180.0000 -77.14883 -74.60399 2.54484 2.03092 -73.92958 621.00960
|
|
4185.0000 -75.19923 -72.87343 2.32580 2.10190 -73.21418 701.67671
|
|
4190.0000 -76.26049 -73.57652 2.68397 2.07292 -73.50633 658.41416
|
|
4195.0000 -75.64662 -72.59860 3.04802 2.09290 -73.30492 650.91437
|
|
4200.0000 -76.66267 -73.41026 3.25241 2.14528 -72.77690 733.08765
|
|
4205.0000 -77.28273 -74.39730 2.88542 2.00426 -74.19834 610.92930
|
|
4210.0000 -75.87521 -73.53132 2.34390 1.99487 -74.29293 609.21277
|
|
4215.0000 -76.14033 -73.12047 3.01986 2.07721 -73.46304 646.20821
|
|
4220.0000 -75.22495 -72.03493 3.19002 2.12952 -72.93577 669.15594
|
|
4225.0000 -75.59853 -72.18588 3.41266 2.21289 -72.09551 771.78491
|
|
4230.0000 -75.67912 -72.12290 3.55622 2.24340 -71.78793 853.94319
|
|
4235.0000 -76.14261 -73.20066 2.94195 2.16263 -72.60205 738.73230
|
|
4240.0000 -75.74478 -71.94557 3.79920 2.16949 -72.53295 781.40946
|
|
4245.0000 -74.71776 -71.36996 3.34780 2.28672 -71.35131 866.08700
|
|
4250.0000 -75.71106 -73.28521 2.42585 2.15758 -72.65298 727.81162
|
|
FREEZING PROCESS: loop number 18 T-loop= 669.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 669.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.41483 -0.08711 -0.00266
|
|
force_rgl> df(natom) 1.18658 -0.85317 -2.39123
|
|
4255.0000 -75.94094 -73.42904 2.51190 2.08939 -73.34028 682.40673
|
|
4260.0000 -75.94820 -73.24635 2.70184 2.10791 -73.15363 656.72887
|
|
4265.0000 -75.65781 -73.02072 2.63709 2.12860 -72.94506 725.79522
|
|
4270.0000 -76.50697 -73.67027 2.83669 2.12097 -73.02195 715.34610
|
|
4275.0000 -76.74985 -73.28183 3.46802 2.09309 -73.30302 676.11621
|
|
4280.0000 -76.40042 -74.35044 2.04998 2.03549 -73.88353 631.30512
|
|
4285.0000 -76.22675 -73.54433 2.68242 1.99484 -74.29327 600.84816
|
|
4290.0000 -76.24225 -73.05849 3.18376 2.11417 -73.09054 659.97284
|
|
4295.0000 -76.51782 -73.51099 3.00683 2.08003 -73.43461 631.88949
|
|
4300.0000 -75.68339 -72.59064 3.09275 2.16883 -72.53959 739.74412
|
|
4305.0000 -76.19242 -73.19941 2.99301 2.09184 -73.31554 695.82822
|
|
4310.0000 -76.84373 -74.72554 2.11819 2.03504 -73.88807 611.40948
|
|
4315.0000 -76.16467 -72.99653 3.16814 2.09440 -73.28980 708.35129
|
|
4320.0000 -77.02387 -73.98205 3.04183 2.04142 -73.82377 650.32353
|
|
4325.0000 -77.01485 -74.55349 2.46136 1.99198 -74.32210 602.76272
|
|
4330.0000 -76.47354 -73.69628 2.77725 2.03324 -73.90624 649.07130
|
|
4335.0000 -76.72534 -73.10865 3.61668 2.07735 -73.46166 688.14526
|
|
4340.0000 -76.07088 -73.95076 2.12012 2.08150 -73.41977 676.70849
|
|
4345.0000 -75.55412 -73.01409 2.54003 2.11156 -73.11678 680.33275
|
|
4350.0000 -76.10025 -73.32270 2.77755 2.09054 -73.32866 687.78583
|
|
4355.0000 -76.89517 -74.14126 2.75391 2.04014 -73.83671 660.46173
|
|
4360.0000 -76.41411 -73.64541 2.76870 2.01634 -74.07658 634.91879
|
|
4365.0000 -76.12683 -73.21568 2.91115 2.09201 -73.31383 675.41264
|
|
4370.0000 -75.83157 -73.54567 2.28589 2.08879 -73.34631 701.88192
|
|
4375.0000 -76.49629 -73.20953 3.28677 2.07035 -73.53216 641.62527
|
|
4380.0000 -77.24719 -74.68989 2.55731 2.04704 -73.76717 669.07535
|
|
4385.0000 -77.06733 -74.64000 2.42733 1.99637 -74.27781 619.32623
|
|
4390.0000 -76.44909 -74.22745 2.22164 1.96654 -74.57849 600.99261
|
|
4395.0000 -76.60810 -73.94362 2.66447 2.03689 -73.86947 639.37933
|
|
4400.0000 -76.18363 -74.07109 2.11253 2.03505 -73.88793 635.38745
|
|
4405.0000 -75.90975 -72.52952 3.38023 2.11743 -73.05764 695.59414
|
|
4410.0000 -76.30958 -73.82015 2.48943 2.11137 -73.11873 702.81221
|
|
4415.0000 -76.45356 -73.36300 3.09056 2.04431 -73.79464 622.51686
|
|
4420.0000 -76.43174 -72.83180 3.59994 2.06332 -73.60309 655.12186
|
|
4425.0000 -76.75789 -74.03617 2.72172 2.13343 -72.89637 735.84360
|
|
4430.0000 -77.19806 -74.46835 2.72971 1.94858 -74.75950 577.21952
|
|
4435.0000 -76.18933 -74.07882 2.11050 2.00023 -74.23896 590.73730
|
|
4440.0000 -76.01208 -73.41364 2.59844 2.03793 -73.85895 627.78868
|
|
4445.0000 -76.13354 -73.15228 2.98125 2.06938 -73.54194 688.14040
|
|
4450.0000 -76.67239 -74.66948 2.00291 2.03382 -73.90038 659.78984
|
|
4455.0000 -76.64067 -74.06282 2.57785 1.97690 -74.47414 561.24744
|
|
4460.0000 -76.67206 -73.67971 2.99235 2.03956 -73.84253 640.86435
|
|
4465.0000 -76.37559 -73.96884 2.40676 2.00859 -74.15472 630.53870
|
|
4470.0000 -76.59402 -73.57896 3.01506 2.10003 -73.23306 719.69633
|
|
4475.0000 -76.48637 -74.37325 2.11311 2.04315 -73.80635 661.08997
|
|
4480.0000 -76.46942 -73.16759 3.30182 2.08729 -73.36142 673.78606
|
|
4485.0000 -75.27253 -72.52474 2.74779 2.12729 -72.95822 720.52732
|
|
4490.0000 -75.28568 -72.09711 3.18857 2.15155 -72.71378 710.48263
|
|
4495.0000 -76.49803 -73.50654 2.99150 2.17675 -72.45973 771.27349
|
|
4500.0000 -76.89421 -74.12297 2.77125 2.01543 -74.08570 631.81245
|
|
FREEZING PROCESS: loop number 19 T-loop= 644.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 644.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.50618 -1.17389 0.01904
|
|
force_rgl> df(natom) -0.74496 -0.60616 2.12085
|
|
4505.0000 -77.31924 -73.68913 3.63010 2.02728 -73.96632 653.01392
|
|
4510.0000 -77.05907 -74.11576 2.94331 2.02148 -74.02474 608.95469
|
|
4515.0000 -76.34093 -74.27139 2.06954 1.98237 -74.41896 565.42641
|
|
4520.0000 -77.22495 -74.81635 2.40859 1.98671 -74.37521 605.92637
|
|
4525.0000 -76.57628 -73.98857 2.58771 1.98129 -74.42988 591.38745
|
|
4530.0000 -76.76935 -74.30385 2.46550 2.06195 -73.61686 672.19485
|
|
4535.0000 -76.70675 -73.87231 2.83444 2.01454 -74.09467 629.76578
|
|
4540.0000 -75.91466 -73.57502 2.33965 2.08751 -73.35923 664.20530
|
|
4545.0000 -76.49692 -73.96511 2.53181 2.08639 -73.37053 682.38807
|
|
4550.0000 -76.55863 -74.05209 2.50655 2.02861 -73.95287 633.45278
|
|
4555.0000 -77.04563 -74.60339 2.44224 2.01554 -74.08465 627.92189
|
|
4560.0000 -77.31405 -74.41510 2.89894 1.96416 -74.60253 570.31759
|
|
4565.0000 -76.78239 -74.07698 2.70541 2.01990 -74.04072 637.86347
|
|
4570.0000 -76.05010 -73.07552 2.97458 2.06554 -73.58070 666.77284
|
|
4575.0000 -75.91876 -73.25959 2.65917 2.09538 -73.27991 689.04265
|
|
4580.0000 -76.34213 -73.89411 2.44801 2.08705 -73.36384 718.93495
|
|
4585.0000 -75.93378 -73.75345 2.18032 2.06016 -73.63494 664.56992
|
|
4590.0000 -75.70101 -72.67387 3.02714 2.09075 -73.32651 691.16694
|
|
4595.0000 -76.78013 -74.01273 2.76740 2.10817 -73.15100 717.36124
|
|
4600.0000 -77.03552 -74.74021 2.29531 1.99295 -74.31228 588.07209
|
|
4605.0000 -76.64339 -74.04308 2.60031 1.95582 -74.68661 561.89393
|
|
4610.0000 -77.08075 -74.77705 2.30370 1.96533 -74.59068 600.77919
|
|
4615.0000 -76.13275 -74.09614 2.03661 2.00995 -74.14094 593.48197
|
|
4620.0000 -76.13401 -73.85587 2.27814 1.99980 -74.24330 562.41312
|
|
4625.0000 -75.57848 -73.40955 2.16893 2.10389 -73.19413 700.49603
|
|
4630.0000 -76.83230 -74.56630 2.26600 2.03507 -73.88776 640.82993
|
|
4635.0000 -76.72630 -73.67686 3.04944 1.98928 -74.34935 606.70751
|
|
4640.0000 -76.33294 -73.97921 2.35373 2.06375 -73.59872 669.50942
|
|
4645.0000 -76.34399 -73.63633 2.70767 2.09277 -73.30619 659.51834
|
|
4650.0000 -76.16020 -73.77773 2.38247 2.08881 -73.34610 643.74968
|
|
4655.0000 -75.79436 -73.36097 2.43339 2.05882 -73.64840 674.38280
|
|
4660.0000 -75.91362 -72.92599 2.98763 2.11980 -73.03380 702.20389
|
|
4665.0000 -76.71763 -73.36403 3.35360 2.07699 -73.46521 670.06187
|
|
4670.0000 -74.98056 -71.96839 3.01217 2.17728 -72.45444 788.26316
|
|
4675.0000 -76.26146 -72.74239 3.51908 2.15112 -72.71806 737.25269
|
|
4680.0000 -76.15609 -73.50368 2.65241 2.08246 -73.41013 676.92346
|
|
4685.0000 -76.71861 -73.99147 2.72714 2.01467 -74.09342 610.63917
|
|
4690.0000 -75.43536 -73.34026 2.09510 2.08374 -73.39721 648.28099
|
|
4695.0000 -76.53257 -73.32989 3.20268 2.09387 -73.29512 653.20825
|
|
4700.0000 -76.78021 -74.42733 2.35288 2.10041 -73.22924 697.16887
|
|
4705.0000 -76.05856 -73.86879 2.18977 2.00062 -74.23498 603.78409
|
|
4710.0000 -75.85554 -73.92747 1.92807 1.98673 -74.37503 574.11305
|
|
4715.0000 -76.88715 -74.09277 2.79438 2.06112 -73.62520 651.08336
|
|
4720.0000 -76.36347 -73.83940 2.52407 2.07620 -73.47325 686.36367
|
|
4725.0000 -77.15441 -74.08618 3.06823 2.03199 -73.91880 627.88877
|
|
4730.0000 -77.22218 -73.64423 3.57795 2.05371 -73.69992 659.31130
|
|
4735.0000 -76.01780 -73.46422 2.55358 2.08376 -73.39698 687.90185
|
|
4740.0000 -76.68264 -73.46724 3.21540 2.03955 -73.84258 643.45733
|
|
4745.0000 -76.32119 -73.09510 3.22610 2.13870 -72.84324 703.86102
|
|
4750.0000 -75.90627 -72.83947 3.06680 2.14016 -72.82852 749.06039
|
|
FREEZING PROCESS: loop number 20 T-loop= 619.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 619.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70073 1.90497 -1.18775
|
|
force_rgl> df(natom) 2.77957 0.23276 -0.47557
|
|
4755.0000 -76.42301 -73.87426 2.54875 2.09738 -73.25972 693.36312
|
|
4760.0000 -76.28949 -74.04614 2.24335 2.00487 -74.19222 566.91218
|
|
4765.0000 -76.44703 -73.78872 2.65831 1.99812 -74.26025 607.57864
|
|
4770.0000 -76.40287 -73.67412 2.72875 2.06363 -73.59990 650.36883
|
|
4775.0000 -76.93070 -74.07850 2.85220 2.02026 -74.03710 589.41772
|
|
4780.0000 -76.79559 -74.31903 2.47656 2.00092 -74.23195 621.43014
|
|
4785.0000 -77.17777 -74.96978 2.20799 2.00246 -74.21647 609.29169
|
|
4790.0000 -76.76207 -74.06361 2.69846 2.01455 -74.09457 631.46124
|
|
4795.0000 -76.78705 -74.27312 2.51393 2.00085 -74.23265 606.06898
|
|
4800.0000 -76.66592 -74.13279 2.53313 2.00728 -74.16794 619.07307
|
|
4805.0000 -77.04376 -73.80770 3.23606 2.05468 -73.69010 660.61914
|
|
4810.0000 -76.41890 -74.12616 2.29274 2.02481 -73.99115 620.87900
|
|
4815.0000 -76.40262 -74.06157 2.34105 2.00000 -74.24122 574.34353
|
|
4820.0000 -77.21570 -74.31859 2.89711 2.02651 -73.97408 596.21709
|
|
4825.0000 -76.58922 -74.20278 2.38643 1.99110 -74.33102 617.00561
|
|
4830.0000 -76.60277 -74.15182 2.45095 1.97716 -74.47145 594.45533
|
|
4835.0000 -76.09051 -73.59446 2.49605 2.06282 -73.60806 679.70021
|
|
4840.0000 -76.92386 -73.93637 2.98749 2.04602 -73.77742 644.38529
|
|
4845.0000 -75.94488 -74.40983 1.53505 2.00013 -74.23994 586.53548
|
|
4850.0000 -76.67483 -73.95751 2.71732 2.00671 -74.17362 605.63990
|
|
4855.0000 -76.66919 -74.39996 2.26923 1.97562 -74.48700 547.12443
|
|
4860.0000 -77.36500 -74.79813 2.56687 1.97695 -74.47362 592.10879
|
|
4865.0000 -76.23410 -74.23252 2.00158 1.98590 -74.38338 587.36729
|
|
4870.0000 -76.58074 -74.07128 2.50946 2.01012 -74.13927 575.76967
|
|
4875.0000 -74.91777 -72.65970 2.25807 2.08727 -73.36163 658.84422
|
|
4880.0000 -75.99721 -73.33572 2.66149 2.09679 -73.26571 659.43112
|
|
4885.0000 -76.74936 -74.35132 2.39804 2.06575 -73.57850 638.80012
|
|
4890.0000 -76.25481 -74.16864 2.08617 1.99659 -74.27566 583.02036
|
|
4895.0000 -76.86999 -74.55765 2.31233 1.97988 -74.44411 579.54492
|
|
4900.0000 -76.53634 -74.33019 2.20614 2.00922 -74.14836 634.60091
|
|
4905.0000 -77.03609 -74.53306 2.50303 2.00944 -74.14610 605.66439
|
|
4910.0000 -76.16524 -73.81963 2.34561 2.02944 -73.94448 623.66017
|
|
4915.0000 -77.04797 -74.74666 2.30131 2.00567 -74.18414 609.81376
|
|
4920.0000 -76.50910 -73.88865 2.62046 1.96978 -74.54589 593.24761
|
|
4925.0000 -76.92073 -74.51412 2.40661 2.01102 -74.13021 626.86110
|
|
4930.0000 -76.26802 -74.21863 2.04938 1.96210 -74.62325 580.67479
|
|
4935.0000 -76.67767 -74.84449 1.83318 1.99668 -74.27475 601.63701
|
|
4940.0000 -77.65048 -75.30667 2.34381 1.92158 -75.03171 525.48790
|
|
4945.0000 -76.69635 -74.48360 2.21276 1.98451 -74.39734 568.27529
|
|
4950.0000 -75.69111 -72.49590 3.19520 2.04303 -73.80758 645.69111
|
|
4955.0000 -76.83375 -73.97037 2.86339 2.11941 -73.03766 726.31239
|
|
4960.0000 -76.52426 -74.52854 1.99572 1.99753 -74.26617 601.38217
|
|
4965.0000 -76.84694 -74.52018 2.32676 1.92551 -74.99203 523.95510
|
|
4970.0000 -76.32839 -73.99059 2.33781 1.97399 -74.50348 580.14089
|
|
4975.0000 -76.29456 -73.86164 2.43292 2.00293 -74.21177 619.51900
|
|
4980.0000 -76.30645 -74.22567 2.08078 2.07649 -73.47027 634.72196
|
|
4985.0000 -76.90554 -73.71979 3.18574 2.03788 -73.85948 627.35116
|
|
4990.0000 -76.74335 -73.70332 3.04003 2.06425 -73.59370 680.66926
|
|
4995.0000 -76.36410 -73.50161 2.86249 2.06155 -73.62085 681.46569
|
|
5000.0000 -76.11813 -73.74699 2.37114 2.05582 -73.67861 654.58078
|
|
FREEZING PROCESS: loop number 21 T-loop= 594.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 594.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.83569 -0.18164 -2.93617
|
|
force_rgl> df(natom) -5.23847 -3.83414 2.58534
|
|
5005.0000 -76.25290 -74.18264 2.07026 1.99509 -74.29078 605.73564
|
|
5010.0000 -76.81414 -74.64571 2.16842 1.95196 -74.72543 545.27183
|
|
5015.0000 -76.61321 -73.43592 3.17728 2.04011 -73.83699 662.10398
|
|
5020.0000 -77.41083 -75.03749 2.37334 1.96884 -74.55533 591.00052
|
|
5025.0000 -77.13254 -75.07311 2.05943 1.95304 -74.71455 575.52305
|
|
5030.0000 -76.79452 -74.36588 2.42864 1.96529 -74.59107 594.39798
|
|
5035.0000 -76.95633 -74.33395 2.62238 1.95272 -74.71786 581.81032
|
|
5040.0000 -76.56098 -74.09034 2.47064 1.96838 -74.55994 575.87777
|
|
5045.0000 -75.26853 -73.07136 2.19717 2.08557 -73.37877 658.68147
|
|
5050.0000 -76.59671 -74.24506 2.35165 2.04100 -73.82799 608.03231
|
|
5055.0000 -75.96564 -73.68682 2.27882 2.02284 -74.01109 605.42206
|
|
5060.0000 -76.59447 -73.33008 3.26438 2.09751 -73.25845 656.02157
|
|
5065.0000 -75.78718 -72.70940 3.07777 2.12042 -73.02753 694.13122
|
|
5070.0000 -76.58405 -73.75098 2.83307 2.12185 -73.01311 735.70514
|
|
5075.0000 -77.35280 -75.10380 2.24901 1.96441 -74.59996 577.78130
|
|
5080.0000 -77.28531 -74.94669 2.33862 1.91680 -75.07986 524.24700
|
|
5085.0000 -76.59753 -74.51992 2.07761 1.95496 -74.69521 550.51723
|
|
5090.0000 -76.24767 -74.26387 1.98380 1.98936 -74.34851 576.00531
|
|
5095.0000 -77.22535 -74.95313 2.27222 1.99697 -74.27183 594.09416
|
|
5100.0000 -77.32295 -75.36591 1.95704 1.89557 -75.29381 469.93008
|
|
5105.0000 -76.68013 -74.59558 2.08454 1.96222 -74.62203 561.68947
|
|
5110.0000 -76.13552 -74.35113 1.78440 1.98881 -74.35405 598.27166
|
|
5115.0000 -77.95019 -75.09516 2.85503 1.94581 -74.78750 559.22329
|
|
5120.0000 -77.02355 -74.78773 2.23582 1.93933 -74.85278 557.40729
|
|
5125.0000 -76.80687 -74.35922 2.44765 1.95530 -74.69185 569.69564
|
|
5130.0000 -76.67846 -74.50833 2.17013 1.99857 -74.25566 596.90078
|
|
5135.0000 -76.41799 -74.09160 2.32639 2.00095 -74.23167 591.50774
|
|
5140.0000 -76.10490 -74.19527 1.90963 2.02248 -74.01468 622.63680
|
|
5145.0000 -77.01130 -74.57030 2.44100 1.97792 -74.46378 575.06123
|
|
5150.0000 -76.63984 -74.42772 2.21212 1.92561 -74.99108 528.42292
|
|
5155.0000 -77.20366 -74.57719 2.62647 1.99929 -74.24841 640.58153
|
|
5160.0000 -76.76399 -74.25941 2.50458 2.00207 -74.22039 616.81255
|
|
5165.0000 -77.42273 -74.86396 2.55877 1.98629 -74.37943 593.12798
|
|
5170.0000 -77.32563 -74.50432 2.82131 1.95723 -74.67235 589.14942
|
|
5175.0000 -76.72577 -74.35545 2.37033 1.98343 -74.40826 588.49950
|
|
5180.0000 -76.44453 -74.28670 2.15783 2.00196 -74.22152 607.82485
|
|
5185.0000 -76.30493 -73.82489 2.48004 2.03712 -73.86708 593.52710
|
|
5190.0000 -77.13022 -74.39345 2.73677 2.02164 -74.02318 613.14798
|
|
5195.0000 -77.15575 -74.79053 2.36522 1.96654 -74.57853 604.30432
|
|
5200.0000 -76.60730 -73.88890 2.71840 1.97751 -74.46799 587.50816
|
|
5205.0000 -76.93682 -74.26158 2.67525 2.02650 -73.97419 628.39085
|
|
5210.0000 -76.76661 -74.36650 2.40011 1.96386 -74.60549 582.78211
|
|
5215.0000 -76.78814 -74.68776 2.10038 1.95994 -74.64505 573.22380
|
|
5220.0000 -76.19959 -74.17435 2.02524 1.96605 -74.58349 520.48552
|
|
5225.0000 -76.54768 -74.09164 2.45604 2.03573 -73.88111 637.42422
|
|
5230.0000 -76.89954 -74.09290 2.80664 1.99983 -74.24297 590.12135
|
|
5235.0000 -77.28863 -74.65349 2.63514 1.99593 -74.28231 627.19962
|
|
5240.0000 -76.38299 -73.78192 2.60107 1.98776 -74.36462 615.60626
|
|
5245.0000 -75.87349 -72.54816 3.32533 2.10981 -73.13448 659.98079
|
|
5250.0000 -75.76373 -73.07085 2.69288 2.15662 -72.66262 756.08095
|
|
FREEZING PROCESS: loop number 22 T-loop= 569.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 569.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.41786 -0.12404 0.28168
|
|
force_rgl> df(natom) -1.39441 -1.06916 -0.68904
|
|
5255.0000 -76.35158 -73.72565 2.62592 2.06609 -73.57512 687.07201
|
|
5260.0000 -76.85558 -74.39347 2.46211 2.02139 -74.02563 638.37528
|
|
5265.0000 -76.89472 -74.22667 2.66805 1.98187 -74.42399 593.42109
|
|
5270.0000 -75.40140 -73.08980 2.31160 2.04870 -73.75039 652.89490
|
|
5275.0000 -77.03626 -74.12067 2.91559 2.10626 -73.17024 693.89177
|
|
5280.0000 -77.13075 -74.17747 2.95328 1.98974 -74.34465 622.00821
|
|
5285.0000 -77.19301 -74.83007 2.36294 1.98688 -74.37353 597.51284
|
|
5290.0000 -76.63808 -73.55585 3.08223 1.98234 -74.41927 590.43647
|
|
5295.0000 -76.44051 -74.04425 2.39626 2.00086 -74.23260 577.26676
|
|
5300.0000 -76.87060 -74.50386 2.36674 1.97956 -74.44731 593.71415
|
|
5305.0000 -77.08415 -75.24837 1.83579 1.96327 -74.61146 553.00214
|
|
5310.0000 -76.97402 -74.49286 2.48116 1.94373 -74.80839 552.31325
|
|
5315.0000 -77.26711 -74.32261 2.94451 1.97342 -74.50913 571.61627
|
|
5320.0000 -77.01506 -74.35850 2.65657 1.97079 -74.53569 555.71575
|
|
5325.0000 -77.17839 -74.71758 2.46081 1.99634 -74.27813 580.12812
|
|
5330.0000 -76.68567 -74.55904 2.12664 1.95209 -74.72419 534.78273
|
|
5335.0000 -76.66899 -74.40464 2.26435 2.01518 -74.08821 595.07327
|
|
5340.0000 -77.03094 -74.90480 2.12614 1.98701 -74.37221 575.42767
|
|
5345.0000 -77.24106 -74.50677 2.73430 1.95318 -74.71317 513.72920
|
|
5350.0000 -77.07833 -74.67062 2.40770 2.00335 -74.20751 612.81374
|
|
5355.0000 -77.40909 -74.98930 2.41979 1.96299 -74.61429 542.58991
|
|
5360.0000 -77.40593 -75.50185 1.90408 1.91283 -75.11986 493.79545
|
|
5365.0000 -77.04901 -74.98275 2.06625 1.95583 -74.68647 567.15094
|
|
5370.0000 -76.73758 -74.51932 2.21826 1.95677 -74.67696 558.68952
|
|
5375.0000 -77.08353 -74.56345 2.52008 1.99050 -74.33702 604.17849
|
|
5380.0000 -76.27603 -74.06660 2.20943 2.00670 -74.17370 570.29738
|
|
5385.0000 -76.60252 -73.82598 2.77653 2.03326 -73.90603 622.08145
|
|
5390.0000 -76.74289 -74.38696 2.35593 1.99673 -74.27419 590.55308
|
|
5395.0000 -77.30763 -75.14640 2.16124 1.93098 -74.93695 516.78146
|
|
5400.0000 -77.53899 -75.45376 2.08523 1.89546 -75.29497 508.94447
|
|
5405.0000 -76.19123 -74.07789 2.11333 1.98148 -74.42794 607.54840
|
|
5410.0000 -76.45208 -74.21924 2.23285 2.01792 -74.06059 617.03368
|
|
5415.0000 -77.28971 -74.57254 2.71717 1.98455 -74.39700 589.20661
|
|
5420.0000 -76.95238 -74.53940 2.41299 1.94367 -74.80901 572.89469
|
|
5425.0000 -76.55866 -74.44320 2.11546 1.97814 -74.46161 581.63887
|
|
5430.0000 -77.01838 -74.07506 2.94332 1.98861 -74.35609 577.98110
|
|
5435.0000 -76.36707 -73.75741 2.60966 2.01736 -74.06626 574.45782
|
|
5440.0000 -76.54508 -73.97713 2.56795 2.05872 -73.64941 635.60896
|
|
5445.0000 -76.92578 -74.42368 2.50210 2.04955 -73.74183 618.04827
|
|
5450.0000 -77.08708 -74.66380 2.42328 1.97948 -74.44809 548.34585
|
|
5455.0000 -76.95085 -74.84954 2.10131 1.97603 -74.48290 553.12264
|
|
5460.0000 -77.12714 -74.56429 2.56285 1.97873 -74.45568 532.32648
|
|
5465.0000 -77.13694 -74.49580 2.64114 1.94585 -74.78710 558.71311
|
|
5470.0000 -76.69489 -74.20606 2.48882 1.99058 -74.33618 586.48429
|
|
5475.0000 -76.27086 -74.20813 2.06273 2.00901 -74.15049 581.87076
|
|
5480.0000 -77.13231 -75.24819 1.88412 1.94585 -74.78710 512.91357
|
|
5485.0000 -77.36389 -75.43115 1.93274 1.87771 -75.47389 484.38832
|
|
5490.0000 -76.96330 -74.59814 2.36515 1.89265 -75.32332 513.35867
|
|
5495.0000 -76.76355 -74.57485 2.18870 1.99572 -74.28444 607.00160
|
|
5500.0000 -76.48336 -73.83009 2.65327 2.03655 -73.87287 656.66959
|
|
FREEZING PROCESS: loop number 23 T-loop= 544.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 544.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.78610 0.85167 -1.50416
|
|
force_rgl> df(natom) 0.49454 2.64814 -2.03755
|
|
5505.0000 -77.12947 -74.38443 2.74503 2.01141 -74.12631 619.60021
|
|
5510.0000 -77.63777 -75.52947 2.10831 1.93923 -74.85378 553.36971
|
|
5515.0000 -76.82016 -74.48376 2.33640 1.95708 -74.67386 576.17792
|
|
5520.0000 -76.42230 -74.04959 2.37272 2.00529 -74.18792 569.32985
|
|
5525.0000 -76.97364 -74.07649 2.89715 2.02404 -73.99899 652.78619
|
|
5530.0000 -77.19769 -74.76003 2.43766 1.93623 -74.88405 580.03559
|
|
5535.0000 -77.40454 -75.52692 1.87763 1.91482 -75.09986 532.65157
|
|
5540.0000 -76.82444 -74.54253 2.28192 1.93563 -74.89011 547.87624
|
|
5545.0000 -77.37475 -75.35386 2.02089 1.91525 -75.09548 519.43120
|
|
5550.0000 -77.17017 -75.20434 1.96583 1.91434 -75.10464 532.81679
|
|
5555.0000 -77.50175 -75.19102 2.31073 1.88224 -75.42819 495.33908
|
|
5560.0000 -77.17945 -74.81568 2.36377 1.93640 -74.88234 569.89132
|
|
5565.0000 -76.89577 -73.68477 3.21100 1.97697 -74.47344 594.66398
|
|
5570.0000 -76.90961 -74.39509 2.51452 2.02484 -73.99093 633.04981
|
|
5575.0000 -76.63626 -74.25759 2.37867 2.02060 -74.03366 609.42195
|
|
5580.0000 -76.85892 -74.42584 2.43308 1.98253 -74.41734 589.55056
|
|
5585.0000 -77.14315 -75.05558 2.08758 1.92895 -74.95740 524.71801
|
|
5590.0000 -77.79608 -75.67455 2.12154 1.87962 -75.45458 492.10474
|
|
5595.0000 -77.34094 -75.14970 2.19124 1.88277 -75.42290 473.76433
|
|
5600.0000 -77.31383 -74.76039 2.55344 1.94640 -74.78148 552.14944
|
|
5605.0000 -77.45999 -74.53960 2.92039 1.94910 -74.75427 560.12127
|
|
5610.0000 -77.09353 -74.94841 2.14512 1.94817 -74.76367 570.23525
|
|
5615.0000 -77.49651 -75.08531 2.41121 1.88581 -75.39223 500.52850
|
|
5620.0000 -77.19785 -75.37218 1.82567 1.91836 -75.06414 536.04599
|
|
5625.0000 -77.38065 -74.60322 2.77742 1.91789 -75.06892 542.80782
|
|
5630.0000 -77.47935 -75.74257 1.73678 1.92357 -75.01163 547.05192
|
|
5635.0000 -77.02027 -75.22875 1.79152 1.89778 -75.27155 503.45750
|
|
5640.0000 -77.21490 -75.11035 2.10455 1.88924 -75.35766 491.55984
|
|
5645.0000 -76.94324 -75.12055 1.82269 1.90382 -75.21070 507.05864
|
|
5650.0000 -77.27211 -74.82045 2.45166 1.90468 -75.20207 511.99656
|
|
5655.0000 -76.89763 -74.66989 2.22774 1.92325 -75.01482 507.11895
|
|
5660.0000 -77.06181 -75.22179 1.84002 1.93266 -74.92006 539.21264
|
|
5665.0000 -77.41339 -75.43928 1.97411 1.88793 -75.37081 484.58912
|
|
5670.0000 -77.63670 -76.08550 1.55120 1.85230 -75.72996 462.70961
|
|
5675.0000 -78.02456 -75.86308 2.16148 1.84064 -75.84754 442.17637
|
|
5680.0000 -77.34476 -75.07842 2.26634 1.93307 -74.91588 558.68596
|
|
5685.0000 -77.14570 -74.94225 2.20345 1.92341 -75.01325 545.79155
|
|
5690.0000 -76.80413 -75.42329 1.38083 1.87169 -75.53453 467.33155
|
|
5695.0000 -77.69097 -75.43698 2.25399 1.88295 -75.42104 481.86237
|
|
5700.0000 -77.13900 -74.93551 2.20349 1.92292 -75.01820 553.50598
|
|
5705.0000 -77.49710 -75.19143 2.30567 1.90550 -75.19374 542.60976
|
|
5710.0000 -77.46724 -75.30360 2.16364 1.92291 -75.01827 550.48289
|
|
5715.0000 -76.86892 -74.75418 2.11473 1.91692 -75.07864 512.85981
|
|
5720.0000 -76.40919 -74.06397 2.34522 1.90927 -75.15578 514.40175
|
|
5725.0000 -77.03473 -74.98733 2.04741 1.93890 -74.85715 508.57322
|
|
5730.0000 -76.55249 -74.60768 1.94480 1.95887 -74.65584 569.28285
|
|
5735.0000 -76.85894 -74.45470 2.40424 1.99053 -74.33675 608.33895
|
|
5740.0000 -77.39337 -75.16277 2.23060 1.93670 -74.87931 563.43933
|
|
5745.0000 -77.28801 -75.12617 2.16184 1.89405 -75.30915 490.12585
|
|
5750.0000 -76.69778 -74.65690 2.04088 1.92225 -75.02493 496.30723
|
|
FREEZING PROCESS: loop number 24 T-loop= 519.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 519.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.99970 -0.08352 2.02831
|
|
force_rgl> df(natom) 2.36844 2.19130 -1.05498
|
|
5755.0000 -76.85331 -74.58014 2.27317 1.95383 -74.70659 545.59007
|
|
5760.0000 -77.09300 -74.47061 2.62239 1.97604 -74.48279 594.34708
|
|
5765.0000 -77.31325 -74.85712 2.45613 1.98261 -74.41655 592.75895
|
|
5770.0000 -76.59809 -74.75429 1.84380 1.95189 -74.72620 556.78931
|
|
5775.0000 -77.46604 -75.41404 2.05200 1.93893 -74.85680 528.62009
|
|
5780.0000 -77.17614 -75.18348 1.99266 1.90564 -75.19233 506.52976
|
|
5785.0000 -77.58524 -75.32837 2.25688 1.89246 -75.32517 501.83910
|
|
5790.0000 -77.75845 -75.57813 2.18032 1.88411 -75.40940 493.78882
|
|
5795.0000 -76.95493 -74.76333 2.19160 1.91730 -75.07483 516.50183
|
|
5800.0000 -77.38254 -75.29651 2.08602 1.91146 -75.13372 502.68969
|
|
5805.0000 -77.60138 -75.38142 2.21996 1.88339 -75.41660 494.07742
|
|
5810.0000 -76.92588 -75.05617 1.86971 1.88573 -75.39306 496.91005
|
|
5815.0000 -77.18568 -74.95922 2.22646 1.91478 -75.10019 534.25060
|
|
5820.0000 -77.49081 -74.58422 2.90660 1.95566 -74.68816 573.90971
|
|
5825.0000 -77.27577 -75.23828 2.03749 1.89374 -75.31228 513.27394
|
|
5830.0000 -77.57684 -75.44496 2.13188 1.89572 -75.29237 521.13999
|
|
5835.0000 -77.22688 -74.95507 2.27181 1.93371 -74.90943 525.08217
|
|
5840.0000 -77.36234 -75.44863 1.91371 1.90783 -75.17028 502.86998
|
|
5845.0000 -77.61394 -75.58131 2.03263 1.85567 -75.69602 455.06176
|
|
5850.0000 -77.55745 -75.59472 1.96274 1.86630 -75.58885 464.67460
|
|
5855.0000 -77.30670 -75.00260 2.30410 1.87574 -75.49376 464.64375
|
|
5860.0000 -76.98793 -75.05997 1.92796 1.90913 -75.15723 510.70996
|
|
5865.0000 -76.83325 -74.91386 1.91940 1.92158 -75.03172 526.46747
|
|
5870.0000 -77.24366 -75.31811 1.92555 1.91711 -75.07673 509.34519
|
|
5875.0000 -77.26048 -74.98070 2.27979 1.92848 -74.96212 524.78943
|
|
5880.0000 -77.89367 -75.89159 2.00209 1.88256 -75.42494 487.66753
|
|
5885.0000 -77.26153 -75.08484 2.17669 1.87463 -75.50488 484.09169
|
|
5890.0000 -77.51008 -74.90578 2.60430 1.93035 -74.94333 535.94365
|
|
5895.0000 -77.52630 -75.38816 2.13815 1.89551 -75.29446 499.99281
|
|
5900.0000 -76.68738 -74.62784 2.05955 1.90096 -75.23955 493.99183
|
|
5905.0000 -76.61347 -74.44070 2.17277 1.96119 -74.63248 540.03271
|
|
5910.0000 -77.01218 -74.77865 2.23352 1.95593 -74.68549 544.70251
|
|
5915.0000 -76.58366 -74.38732 2.19634 1.97906 -74.45237 588.38310
|
|
5920.0000 -76.72713 -74.29346 2.43367 1.96835 -74.56029 599.22242
|
|
5925.0000 -77.04557 -74.20091 2.84466 1.98441 -74.39843 591.28258
|
|
5930.0000 -76.98763 -74.89372 2.09391 1.95579 -74.68691 561.17894
|
|
5935.0000 -76.69420 -74.54364 2.15056 1.96396 -74.60456 549.07897
|
|
5940.0000 -77.43526 -75.14018 2.29508 1.92114 -75.03616 498.76450
|
|
5945.0000 -76.78250 -74.88422 1.89828 1.93546 -74.89178 504.53152
|
|
5950.0000 -77.27206 -75.40304 1.86902 1.92178 -75.02967 509.24339
|
|
5955.0000 -76.99078 -75.16336 1.82742 1.89692 -75.28022 502.70117
|
|
5960.0000 -77.14757 -74.93373 2.21385 1.93457 -74.90071 551.11784
|
|
5965.0000 -77.42660 -75.52690 1.89970 1.91402 -75.10787 528.25084
|
|
5970.0000 -77.78291 -75.98536 1.79755 1.86217 -75.63048 460.40766
|
|
5975.0000 -77.18319 -75.32398 1.85921 1.81592 -76.09667 421.84991
|
|
5980.0000 -77.21493 -75.09098 2.12395 1.92262 -75.02122 540.86885
|
|
5985.0000 -77.18589 -75.02876 2.15712 1.94730 -74.77242 539.81313
|
|
5990.0000 -77.57625 -75.10657 2.46969 1.91364 -75.11172 531.31713
|
|
5995.0000 -77.02343 -74.99018 2.03326 1.92913 -74.95564 540.43136
|
|
6000.0000 -76.82563 -75.10972 1.71591 1.90270 -75.22198 520.44513
|
|
FREEZING PROCESS: loop number 25 T-loop= 494.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 494.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.14009 -2.49836 -0.99639
|
|
force_rgl> df(natom) -0.40566 -0.26769 -0.30358
|
|
6005.0000 -77.37929 -75.59548 1.78382 1.91285 -75.11970 524.81840
|
|
6010.0000 -76.97407 -74.95341 2.02065 1.86721 -75.57971 453.19344
|
|
6015.0000 -77.40675 -75.52737 1.87938 1.90638 -75.18488 506.64531
|
|
6020.0000 -77.57898 -75.56305 2.01593 1.88875 -75.36255 504.36790
|
|
6025.0000 -77.79313 -75.81176 1.98136 1.87773 -75.47363 486.14707
|
|
6030.0000 -77.59974 -75.21533 2.38442 1.87925 -75.45830 480.09934
|
|
6035.0000 -77.24332 -75.42937 1.81395 1.88518 -75.39862 484.27074
|
|
6040.0000 -77.59989 -75.31420 2.28568 1.91064 -75.14194 514.16095
|
|
6045.0000 -77.62266 -75.46979 2.15287 1.88412 -75.40923 476.04826
|
|
6050.0000 -77.38825 -75.06799 2.32025 1.89224 -75.32738 487.00903
|
|
6055.0000 -77.88153 -75.75109 2.13044 1.90605 -75.18825 528.24562
|
|
6060.0000 -77.37430 -75.19759 2.17671 1.84330 -75.82069 450.22268
|
|
6065.0000 -77.57102 -75.54984 2.02118 1.87712 -75.47984 472.37083
|
|
6070.0000 -77.88276 -76.01222 1.87055 1.86553 -75.59659 474.05154
|
|
6075.0000 -77.76395 -76.12286 1.64110 1.83461 -75.90826 431.38399
|
|
6080.0000 -77.24214 -75.48748 1.75466 1.83433 -75.91106 443.32286
|
|
6085.0000 -77.53875 -75.04971 2.48903 1.89522 -75.29738 511.03980
|
|
6090.0000 -77.45954 -75.03030 2.42923 1.91424 -75.10568 542.02152
|
|
6095.0000 -78.32825 -75.86925 2.45899 1.88811 -75.36907 518.24681
|
|
6100.0000 -77.50085 -75.24640 2.25444 1.85922 -75.66019 482.45475
|
|
6105.0000 -77.16029 -75.33713 1.82316 1.89493 -75.30025 512.17380
|
|
6110.0000 -77.69339 -75.51024 2.18315 1.92037 -75.04390 536.46292
|
|
6115.0000 -77.56144 -75.44855 2.11290 1.88315 -75.41904 490.69836
|
|
6120.0000 -76.49190 -74.46775 2.02414 1.90695 -75.17919 505.55682
|
|
6125.0000 -76.71430 -74.34167 2.37263 1.97336 -74.50980 558.83330
|
|
6130.0000 -77.41216 -74.71656 2.69560 1.98828 -74.35936 609.50241
|
|
6135.0000 -77.33615 -74.72471 2.61144 1.94984 -74.74684 563.08816
|
|
6140.0000 -77.48464 -75.20933 2.27531 1.92242 -75.02325 531.49350
|
|
6145.0000 -77.11869 -75.14484 1.97385 1.92300 -75.01736 511.09719
|
|
6150.0000 -77.24293 -75.55294 1.68999 1.89149 -75.33495 501.45058
|
|
6155.0000 -77.74735 -75.88641 1.86095 1.89352 -75.31449 498.57261
|
|
6160.0000 -78.00278 -75.85919 2.14359 1.85936 -75.65885 465.38171
|
|
6165.0000 -77.22176 -75.06690 2.15486 1.86926 -75.55907 469.87581
|
|
6170.0000 -77.17892 -74.48679 2.69214 1.94728 -74.77270 535.89745
|
|
6175.0000 -77.70209 -75.57987 2.12222 1.91017 -75.14668 491.34559
|
|
6180.0000 -77.65811 -75.41145 2.24666 1.83798 -75.87434 448.42806
|
|
6185.0000 -77.51521 -75.67885 1.83635 1.89752 -75.27423 497.84139
|
|
6190.0000 -76.94642 -75.17429 1.77213 1.89455 -75.30418 482.55422
|
|
6195.0000 -77.40556 -75.24534 2.16022 1.88210 -75.42961 473.37566
|
|
6200.0000 -77.65699 -75.59980 2.05718 1.90523 -75.19653 509.79404
|
|
6205.0000 -77.70306 -76.16492 1.53814 1.83305 -75.92404 431.86745
|
|
6210.0000 -77.65526 -75.69023 1.96503 1.80014 -76.25572 402.75271
|
|
6215.0000 -77.52214 -75.90032 1.62183 1.80285 -76.22840 422.92370
|
|
6220.0000 -77.35057 -75.30685 2.04373 1.88635 -75.38677 499.77831
|
|
6225.0000 -77.01131 -74.94105 2.07026 1.91290 -75.11920 495.42629
|
|
6230.0000 -77.09558 -75.37860 1.71699 1.93708 -74.87546 542.63976
|
|
6235.0000 -77.76748 -75.88223 1.88525 1.84971 -75.75606 477.83916
|
|
6240.0000 -77.16133 -74.90426 2.25707 1.84718 -75.78156 459.43568
|
|
6245.0000 -77.37952 -75.71625 1.66327 1.89919 -75.25740 509.68049
|
|
6250.0000 -77.54043 -75.50043 2.04000 1.86447 -75.60731 449.71791
|
|
FREEZING PROCESS: loop number 26 T-loop= 469.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 469.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.58367 -1.47028 -0.23420
|
|
force_rgl> df(natom) 0.32265 -0.21469 -0.86699
|
|
6255.0000 -77.80260 -75.97552 1.82709 1.86514 -75.60061 457.61479
|
|
6260.0000 -77.67697 -75.57321 2.10376 1.88267 -75.42392 466.71021
|
|
6265.0000 -78.04540 -76.24797 1.79743 1.83432 -75.91126 450.73683
|
|
6270.0000 -77.93205 -76.03362 1.89842 1.84090 -75.84485 458.18323
|
|
6275.0000 -77.87313 -76.23349 1.63963 1.80892 -76.16718 422.55471
|
|
6280.0000 -78.18162 -76.08401 2.09761 1.78369 -76.42158 383.68545
|
|
6285.0000 -77.84106 -76.03519 1.80587 1.85648 -75.68787 466.63301
|
|
6290.0000 -77.27647 -75.27378 2.00269 1.88138 -75.43686 513.99768
|
|
6295.0000 -77.87068 -75.96556 1.90513 1.87395 -75.51180 471.29655
|
|
6300.0000 -77.96445 -76.10679 1.85766 1.82930 -75.96181 421.25123
|
|
6305.0000 -77.77680 -76.35859 1.41821 1.80971 -76.15929 413.70859
|
|
6310.0000 -77.63649 -75.91688 1.71961 1.81712 -76.08461 417.96564
|
|
6315.0000 -77.39998 -75.67541 1.72457 1.83333 -75.92115 438.11272
|
|
6320.0000 -78.02243 -76.59328 1.42915 1.78457 -76.41262 383.00787
|
|
6325.0000 -77.47138 -75.33839 2.13299 1.82410 -76.01421 455.79908
|
|
6330.0000 -78.10328 -75.62812 2.47516 1.86038 -75.64852 491.44090
|
|
6335.0000 -77.52065 -75.28702 2.23363 1.87784 -75.47252 477.12052
|
|
6340.0000 -76.94142 -75.07843 1.86299 1.85397 -75.71312 443.51434
|
|
6345.0000 -77.59859 -75.90984 1.68875 1.86498 -75.60222 458.76155
|
|
6350.0000 -77.76738 -75.23706 2.53032 1.89499 -75.29969 525.02110
|
|
6355.0000 -77.74896 -75.68938 2.05958 1.86264 -75.62578 491.44855
|
|
6360.0000 -77.57536 -75.98273 1.59263 1.83448 -75.90963 449.39351
|
|
6365.0000 -77.64039 -75.95375 1.68664 1.80951 -76.16129 404.38024
|
|
6370.0000 -77.96272 -76.41197 1.55075 1.80826 -76.17384 408.81006
|
|
6375.0000 -77.23359 -75.54691 1.68668 1.83197 -75.93486 431.50840
|
|
6380.0000 -77.79744 -76.19776 1.59967 1.85117 -75.74138 468.20962
|
|
6385.0000 -77.16592 -75.85962 1.30630 1.83536 -75.90068 426.01586
|
|
6390.0000 -77.69677 -75.58874 2.10803 1.81750 -76.08076 441.91230
|
|
6395.0000 -77.11028 -75.32082 1.78946 1.86982 -75.55336 501.38692
|
|
6400.0000 -76.53140 -74.79657 1.73483 1.90624 -75.18626 538.98403
|
|
6405.0000 -77.92085 -76.08903 1.83182 1.83496 -75.90474 465.66977
|
|
6410.0000 -77.87722 -75.97405 1.90317 1.84317 -75.82203 480.43044
|
|
6415.0000 -77.29575 -75.06494 2.23081 1.87988 -75.45198 495.25921
|
|
6420.0000 -77.07094 -75.09749 1.97346 1.90170 -75.23210 497.04332
|
|
6425.0000 -77.32637 -75.65858 1.66779 1.91007 -75.14769 501.67480
|
|
6430.0000 -77.49416 -75.29378 2.20038 1.86806 -75.57111 484.01468
|
|
6435.0000 -77.81239 -76.11734 1.69505 1.86712 -75.58057 485.55591
|
|
6440.0000 -77.76135 -75.44538 2.31597 1.82449 -76.01027 430.29870
|
|
6445.0000 -78.00298 -75.73372 2.26926 1.86796 -75.57211 484.24453
|
|
6450.0000 -77.81052 -75.53654 2.27398 1.86101 -75.64218 476.55630
|
|
6455.0000 -77.54429 -75.50149 2.04279 1.87942 -75.45660 500.22422
|
|
6460.0000 -77.70470 -76.14385 1.56085 1.84898 -75.76346 464.43227
|
|
6465.0000 -77.58479 -76.13614 1.44865 1.82854 -75.96945 442.73228
|
|
6470.0000 -77.98471 -76.01738 1.96733 1.81915 -76.06409 430.55887
|
|
6475.0000 -77.32290 -75.62449 1.69840 1.85321 -75.72080 472.39039
|
|
6480.0000 -77.77786 -76.13323 1.64462 1.80994 -76.15694 435.89121
|
|
6485.0000 -77.89790 -76.07861 1.81929 1.82535 -76.00166 447.80755
|
|
6490.0000 -77.99262 -75.92312 2.06950 1.86125 -75.63974 484.59090
|
|
6495.0000 -77.89846 -75.77745 2.12102 1.84725 -75.78091 471.52645
|
|
6500.0000 -77.82063 -76.14467 1.67596 1.80017 -76.25542 422.23632
|
|
FREEZING PROCESS: loop number 27 T-loop= 444.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 444.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.31819 1.27809 1.42618
|
|
force_rgl> df(natom) -0.90482 1.06062 0.52326
|
|
6505.0000 -77.87310 -76.02900 1.84410 1.83637 -75.89059 450.00217
|
|
6510.0000 -78.06130 -75.91920 2.14210 1.80445 -76.21224 419.06034
|
|
6515.0000 -77.88314 -76.27757 1.60557 1.83816 -75.87255 456.63786
|
|
6520.0000 -77.59985 -75.96759 1.63225 1.76919 -76.56767 372.30768
|
|
6525.0000 -78.32695 -76.22200 2.10495 1.80496 -76.20713 412.46955
|
|
6530.0000 -78.04273 -76.18373 1.85901 1.79207 -76.33705 400.62930
|
|
6535.0000 -77.65008 -75.89087 1.75921 1.82854 -75.96944 430.35020
|
|
6540.0000 -77.58347 -76.00487 1.57860 1.85275 -75.72542 483.55983
|
|
6545.0000 -77.96068 -75.90907 2.05161 1.82323 -76.02300 427.27594
|
|
6550.0000 -76.97058 -75.41418 1.55640 1.83706 -75.88355 462.00016
|
|
6555.0000 -77.66740 -76.03590 1.63150 1.84039 -75.85007 445.02791
|
|
6560.0000 -77.51346 -75.90322 1.61024 1.81639 -76.09193 424.52364
|
|
6565.0000 -77.40292 -75.78946 1.61346 1.83633 -75.89099 434.89761
|
|
6570.0000 -77.77180 -75.57517 2.19663 1.88575 -75.39281 484.57205
|
|
6575.0000 -77.62034 -75.54240 2.07794 1.90124 -75.23669 524.08187
|
|
6580.0000 -78.09575 -76.14919 1.94655 1.85020 -75.75115 456.55857
|
|
6585.0000 -77.50836 -75.31061 2.19775 1.85688 -75.68380 467.78618
|
|
6590.0000 -76.82355 -75.23863 1.58492 1.90073 -75.24187 486.26300
|
|
6595.0000 -77.24874 -75.39232 1.85642 1.89081 -75.34185 470.81523
|
|
6600.0000 -77.64349 -75.79781 1.84568 1.86598 -75.59205 449.50145
|
|
6605.0000 -77.74627 -76.02406 1.72221 1.85300 -75.72293 441.83967
|
|
6610.0000 -77.88219 -75.37034 2.51185 1.83016 -75.95317 434.02852
|
|
6615.0000 -77.44233 -75.21285 2.22947 1.88418 -75.40869 495.75166
|
|
6620.0000 -77.14058 -75.43325 1.70733 1.89519 -75.29764 473.97327
|
|
6625.0000 -77.39725 -75.61887 1.77838 1.87181 -75.53336 445.05781
|
|
6630.0000 -77.73579 -75.52938 2.20641 1.86568 -75.59509 448.89687
|
|
6635.0000 -77.89646 -76.26612 1.63035 1.80888 -76.16767 408.76290
|
|
6640.0000 -78.02785 -75.94720 2.08065 1.81404 -76.11566 433.01843
|
|
6645.0000 -78.17568 -76.13888 2.03679 1.79959 -76.26124 435.57457
|
|
6650.0000 -78.38720 -76.70509 1.68211 1.80264 -76.23052 409.59947
|
|
6655.0000 -77.61381 -76.11322 1.50059 1.80123 -76.24470 397.87805
|
|
6660.0000 -77.79919 -76.24079 1.55840 1.82483 -76.00686 421.75846
|
|
6665.0000 -78.12584 -76.35619 1.76965 1.80112 -76.24585 386.08303
|
|
6670.0000 -77.43616 -76.01722 1.41894 1.79688 -76.28860 398.90852
|
|
6675.0000 -78.23510 -75.89652 2.33858 1.85801 -75.67243 481.55967
|
|
6680.0000 -77.76436 -76.12882 1.63553 1.82187 -76.03673 437.62823
|
|
6685.0000 -77.99598 -76.27915 1.71683 1.80852 -76.17128 421.86853
|
|
6690.0000 -77.99653 -76.16339 1.83313 1.81130 -76.14323 421.27861
|
|
6695.0000 -77.60611 -75.42487 2.18124 1.83375 -75.91695 457.13094
|
|
6700.0000 -77.56835 -75.38088 2.18747 1.88201 -75.43056 504.11497
|
|
6705.0000 -77.65573 -75.24874 2.40700 1.92016 -75.04604 540.22959
|
|
6710.0000 -77.72044 -75.46080 2.25964 1.89626 -75.28689 494.24141
|
|
6715.0000 -77.59919 -75.25901 2.34017 1.89076 -75.34236 493.71223
|
|
6720.0000 -77.59051 -75.97859 1.61192 1.86732 -75.57862 468.78479
|
|
6725.0000 -77.97940 -76.30211 1.67729 1.82054 -76.05009 420.46171
|
|
6730.0000 -77.74988 -75.74371 2.00617 1.84880 -75.76524 464.15405
|
|
6735.0000 -77.57853 -75.83301 1.74552 1.85262 -75.72671 479.31223
|
|
6740.0000 -77.78409 -76.38319 1.40090 1.86881 -75.56358 493.73848
|
|
6745.0000 -78.21849 -76.16446 2.05403 1.79883 -76.26895 417.85366
|
|
6750.0000 -77.60602 -75.60673 1.99930 1.85088 -75.74431 452.33228
|
|
FREEZING PROCESS: loop number 28 T-loop= 419.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 419.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.98775 -0.31250 -0.17298
|
|
force_rgl> df(natom) -2.05175 -1.10196 1.52989
|
|
6755.0000 -77.61826 -76.11750 1.50076 1.83042 -75.95057 441.73100
|
|
6760.0000 -78.02569 -76.37930 1.64639 1.79507 -76.30685 418.79703
|
|
6765.0000 -78.01676 -76.46395 1.55280 1.80699 -76.18670 419.76104
|
|
6770.0000 -78.07912 -76.46404 1.61508 1.79948 -76.26233 418.18460
|
|
6775.0000 -77.81353 -76.16117 1.65235 1.78000 -76.45875 387.30591
|
|
6780.0000 -77.89942 -76.11972 1.77970 1.82639 -75.99116 447.27043
|
|
6785.0000 -77.84398 -76.14869 1.69528 1.81927 -76.06296 444.47458
|
|
6790.0000 -77.83860 -76.16069 1.67791 1.79009 -76.35702 397.07941
|
|
6795.0000 -78.13393 -76.76736 1.36656 1.75433 -76.71748 378.56841
|
|
6800.0000 -77.71072 -76.12815 1.58257 1.76510 -76.60891 373.78163
|
|
6805.0000 -77.96890 -76.32889 1.64001 1.81293 -76.12677 421.56229
|
|
6810.0000 -77.31955 -75.87210 1.44745 1.83752 -75.87900 448.82462
|
|
6815.0000 -77.66587 -76.25480 1.41107 1.79737 -76.28368 392.91594
|
|
6820.0000 -78.15879 -76.58721 1.57158 1.75938 -76.66660 364.35305
|
|
6825.0000 -77.77560 -75.67713 2.09847 1.77108 -76.54865 376.31940
|
|
6830.0000 -77.86028 -76.27064 1.58963 1.83177 -75.93696 435.04050
|
|
6835.0000 -77.68908 -75.43191 2.25717 1.82379 -76.01739 435.56541
|
|
6840.0000 -77.58208 -75.64289 1.93919 1.89002 -75.34979 497.18181
|
|
6845.0000 -77.84800 -76.13467 1.71333 1.86053 -75.64705 462.68346
|
|
6850.0000 -77.96642 -76.47906 1.48736 1.79648 -76.29263 402.01317
|
|
6855.0000 -77.96473 -76.10112 1.86361 1.78274 -76.43109 386.48449
|
|
6860.0000 -78.02866 -76.27266 1.75600 1.81266 -76.12951 427.53134
|
|
6865.0000 -77.91965 -76.15657 1.76308 1.77315 -76.52777 386.05194
|
|
6870.0000 -78.17056 -76.12353 2.04703 1.79515 -76.30605 421.11756
|
|
6875.0000 -77.96612 -75.96797 1.99815 1.80930 -76.16337 430.63924
|
|
6880.0000 -78.15508 -76.76798 1.38710 1.81734 -76.08232 434.73991
|
|
6885.0000 -77.85054 -75.97315 1.87739 1.78125 -76.44615 394.01434
|
|
6890.0000 -77.94881 -75.99906 1.94976 1.85657 -75.68698 471.30480
|
|
6895.0000 -78.44829 -76.62066 1.82763 1.79916 -76.26563 415.09912
|
|
6900.0000 -77.87716 -76.25606 1.62110 1.79603 -76.29714 410.17393
|
|
6905.0000 -77.83242 -76.37768 1.45473 1.83005 -75.95427 438.65866
|
|
6910.0000 -78.06406 -76.03203 2.03203 1.80466 -76.21016 394.43830
|
|
6915.0000 -78.39968 -76.53047 1.86920 1.81007 -76.15567 413.43690
|
|
6920.0000 -77.70424 -76.04677 1.65747 1.79984 -76.25875 386.04798
|
|
6925.0000 -77.78088 -76.03713 1.74376 1.83976 -75.85642 436.53386
|
|
6930.0000 -77.41490 -75.54622 1.86868 1.85123 -75.74082 438.01488
|
|
6935.0000 -77.69487 -75.66891 2.02596 1.86489 -75.60312 463.58852
|
|
6940.0000 -77.80202 -75.79259 2.00943 1.83992 -75.85479 448.55788
|
|
6945.0000 -77.75863 -76.02960 1.72903 1.81100 -76.14628 419.17205
|
|
6950.0000 -77.49816 -75.82324 1.67492 1.87057 -75.54585 454.39056
|
|
6955.0000 -77.76320 -76.00211 1.76109 1.80817 -76.17475 404.05969
|
|
6960.0000 -77.67234 -76.03280 1.63954 1.81954 -76.06017 410.80832
|
|
6965.0000 -77.88959 -75.95050 1.93909 1.83867 -75.86737 457.89358
|
|
6970.0000 -78.28140 -76.62734 1.65407 1.79386 -76.31905 416.74118
|
|
6975.0000 -78.37113 -76.39470 1.97643 1.77842 -76.47462 396.15497
|
|
6980.0000 -78.07528 -75.90360 2.17168 1.80517 -76.20504 418.25969
|
|
6985.0000 -77.37496 -75.43949 1.93547 1.86238 -75.62834 482.94379
|
|
6990.0000 -77.90081 -76.66219 1.23862 1.82624 -75.99267 421.61284
|
|
6995.0000 -78.09662 -76.64135 1.45527 1.77136 -76.54577 390.35728
|
|
7000.0000 -78.23073 -76.56834 1.66239 1.77104 -76.54906 402.60208
|
|
FREEZING PROCESS: loop number 29 T-loop= 394.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 394.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.14117 -1.15314 -5.85003
|
|
force_rgl> df(natom) -0.75470 1.72986 0.46538
|
|
7005.0000 -77.92799 -75.97995 1.94804 1.79060 -76.35191 420.11361
|
|
7010.0000 -77.94020 -76.10659 1.83361 1.80972 -76.15921 428.84047
|
|
7015.0000 -78.22936 -76.30917 1.92019 1.79853 -76.27198 423.81835
|
|
7020.0000 -78.45796 -76.92373 1.53423 1.75265 -76.73440 374.56209
|
|
7025.0000 -78.49403 -77.30721 1.18682 1.72014 -77.06206 330.55147
|
|
7030.0000 -77.87743 -76.40456 1.47287 1.75794 -76.68111 368.22401
|
|
7035.0000 -78.31498 -76.55951 1.75547 1.79646 -76.29285 410.45437
|
|
7040.0000 -77.47720 -75.81736 1.65984 1.80441 -76.21268 417.85426
|
|
7045.0000 -77.91972 -76.39827 1.52145 1.80148 -76.24221 410.52683
|
|
7050.0000 -78.46764 -76.90057 1.56707 1.76935 -76.56610 378.29875
|
|
7055.0000 -77.96571 -76.17680 1.78891 1.74792 -76.78210 344.49757
|
|
7060.0000 -78.10504 -76.33991 1.76513 1.80587 -76.19801 418.41311
|
|
7065.0000 -77.89190 -76.23405 1.65786 1.81238 -76.13235 422.45526
|
|
7070.0000 -78.42844 -76.83971 1.58874 1.77290 -76.53025 384.13690
|
|
7075.0000 -78.54605 -76.96870 1.57735 1.72260 -77.03730 333.23571
|
|
7080.0000 -78.34339 -76.90671 1.43667 1.73252 -76.93730 342.97828
|
|
7085.0000 -78.39901 -76.68187 1.71714 1.75734 -76.68716 364.57728
|
|
7090.0000 -78.37661 -77.08260 1.29401 1.75728 -76.68777 371.95284
|
|
7095.0000 -78.81439 -76.96761 1.84678 1.73689 -76.89321 347.28430
|
|
7100.0000 -78.09496 -76.11080 1.98415 1.78781 -76.38005 400.17242
|
|
7105.0000 -78.19722 -76.59525 1.60197 1.80220 -76.23491 391.63568
|
|
7110.0000 -78.05960 -76.36941 1.69019 1.77561 -76.50297 394.89682
|
|
7115.0000 -78.21608 -76.49609 1.71999 1.80788 -76.17771 432.81920
|
|
7120.0000 -77.52050 -76.02208 1.49842 1.79666 -76.29080 408.14775
|
|
7125.0000 -77.74474 -76.01221 1.73253 1.81939 -76.06166 440.73916
|
|
7130.0000 -77.81746 -76.44441 1.37305 1.81115 -76.14476 427.13483
|
|
7135.0000 -77.75097 -76.37860 1.37237 1.79790 -76.27829 408.61762
|
|
7140.0000 -78.15681 -76.79160 1.36521 1.77573 -76.50178 384.03487
|
|
7145.0000 -78.47798 -76.72777 1.75021 1.75238 -76.73713 373.60290
|
|
7150.0000 -77.77627 -76.41190 1.36437 1.78805 -76.37760 403.10553
|
|
7155.0000 -78.29288 -76.85745 1.43542 1.75643 -76.69630 354.49290
|
|
7160.0000 -78.16017 -76.63318 1.52699 1.74752 -76.78611 348.53102
|
|
7165.0000 -77.72768 -76.43407 1.29361 1.77329 -76.52634 364.96579
|
|
7170.0000 -78.13351 -76.41466 1.71884 1.77602 -76.49881 380.90679
|
|
7175.0000 -77.75876 -76.28032 1.47844 1.77246 -76.53467 346.56077
|
|
7180.0000 -78.44647 -76.87717 1.56930 1.80902 -76.16626 375.29547
|
|
7185.0000 -77.77816 -76.09742 1.68074 1.78783 -76.37984 405.04994
|
|
7190.0000 -77.77982 -75.88100 1.89882 1.82500 -76.00518 402.80041
|
|
7195.0000 -77.36865 -75.83271 1.53594 1.83623 -75.89192 449.11044
|
|
7200.0000 -78.26286 -76.19411 2.06874 1.83598 -75.89446 436.43184
|
|
7205.0000 -78.44857 -77.08653 1.36204 1.77233 -76.53603 400.07075
|
|
7210.0000 -78.35732 -77.09621 1.26111 1.72961 -76.96666 345.22007
|
|
7215.0000 -78.36717 -76.66814 1.69904 1.76061 -76.65420 379.63171
|
|
7220.0000 -78.07504 -76.44034 1.63471 1.78948 -76.36317 410.16943
|
|
7225.0000 -78.17693 -76.71871 1.45822 1.78085 -76.45014 369.07731
|
|
7230.0000 -78.26019 -76.76682 1.49337 1.75896 -76.67076 383.58081
|
|
7235.0000 -78.19837 -76.72477 1.47360 1.77344 -76.52481 387.06575
|
|
7240.0000 -78.08003 -76.75436 1.32567 1.74123 -76.84948 352.20989
|
|
7245.0000 -77.85479 -76.40701 1.44778 1.76657 -76.59413 368.67810
|
|
7250.0000 -78.29591 -76.74670 1.54921 1.78821 -76.37599 393.34548
|
|
FREEZING PROCESS: loop number 30 T-loop= 369.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 369.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68274 1.33204 -1.44986
|
|
force_rgl> df(natom) -2.10008 -1.83052 -1.06386
|
|
7255.0000 -78.32225 -77.07717 1.24508 1.73121 -76.95045 330.79061
|
|
7260.0000 -77.77767 -76.33084 1.44683 1.78207 -76.43788 394.48063
|
|
7265.0000 -77.84138 -76.43485 1.40653 1.77878 -76.47099 395.42962
|
|
7270.0000 -78.21162 -76.44477 1.76685 1.79235 -76.33429 412.56116
|
|
7275.0000 -78.32575 -76.50227 1.82348 1.77910 -76.46781 374.14526
|
|
7280.0000 -77.98446 -75.94060 2.04387 1.80109 -76.24615 419.38581
|
|
7285.0000 -78.35707 -76.66943 1.68764 1.77985 -76.46024 392.13537
|
|
7290.0000 -78.13227 -76.80441 1.32786 1.75360 -76.72479 354.46812
|
|
7295.0000 -77.91914 -76.30472 1.61442 1.75516 -76.70909 359.90302
|
|
7300.0000 -77.91525 -76.01753 1.89772 1.79510 -76.30652 393.88807
|
|
7305.0000 -77.77126 -75.92313 1.84813 1.81869 -76.06879 399.83607
|
|
7310.0000 -78.00944 -76.33359 1.67584 1.80717 -76.18485 404.14988
|
|
7315.0000 -78.26291 -76.91974 1.34317 1.76644 -76.59544 367.49919
|
|
7320.0000 -78.15889 -76.88069 1.27820 1.73893 -76.87272 347.92701
|
|
7325.0000 -78.03778 -76.85382 1.18396 1.74741 -76.78717 335.34094
|
|
7330.0000 -78.11379 -76.63740 1.47639 1.75406 -76.72023 347.54497
|
|
7335.0000 -78.28539 -76.51765 1.76774 1.76303 -76.62974 375.92292
|
|
7340.0000 -77.81369 -76.13466 1.67903 1.79795 -76.27779 425.76922
|
|
7345.0000 -78.34363 -76.94852 1.39511 1.75187 -76.74226 366.62587
|
|
7350.0000 -78.61680 -76.96528 1.65152 1.73841 -76.87797 357.45021
|
|
7355.0000 -78.10956 -76.76450 1.34506 1.75415 -76.71924 371.61120
|
|
7360.0000 -78.17926 -76.58844 1.59082 1.78036 -76.45506 382.46545
|
|
7365.0000 -78.11659 -76.65429 1.46230 1.78583 -76.39995 391.64495
|
|
7370.0000 -78.54302 -77.04687 1.49616 1.74171 -76.84469 360.28581
|
|
7375.0000 -78.00296 -76.59848 1.40447 1.74233 -76.83840 365.56526
|
|
7380.0000 -78.55719 -77.24214 1.31504 1.73009 -76.96174 334.08268
|
|
7385.0000 -78.32824 -76.96974 1.35850 1.73457 -76.91666 341.52251
|
|
7390.0000 -78.51036 -76.95986 1.55050 1.72974 -76.96532 336.53221
|
|
7395.0000 -78.63182 -77.34404 1.28778 1.72343 -77.02893 325.58451
|
|
7400.0000 -78.56513 -77.05904 1.50609 1.72295 -77.03373 342.54701
|
|
7405.0000 -78.45676 -76.86174 1.59502 1.72091 -77.05427 345.87734
|
|
7410.0000 -78.29271 -76.85006 1.44265 1.75173 -76.74364 376.45561
|
|
7415.0000 -77.93081 -76.47099 1.45983 1.75133 -76.74770 358.55676
|
|
7420.0000 -78.16775 -76.79779 1.36996 1.79574 -76.30003 398.92470
|
|
7425.0000 -78.02095 -76.32525 1.69570 1.76850 -76.57459 369.05208
|
|
7430.0000 -78.06506 -76.48292 1.58214 1.78786 -76.37951 405.14740
|
|
7435.0000 -78.46747 -76.83850 1.62897 1.77941 -76.46465 393.54063
|
|
7440.0000 -78.24911 -76.63409 1.61501 1.75030 -76.75810 353.63512
|
|
7445.0000 -78.32983 -76.74378 1.58605 1.75854 -76.67502 363.01216
|
|
7450.0000 -78.29692 -76.83011 1.46681 1.74371 -76.82446 358.67877
|
|
7455.0000 -78.39901 -77.08527 1.31374 1.73812 -76.88087 337.54782
|
|
7460.0000 -78.04275 -76.90985 1.13290 1.72620 -77.00098 326.85785
|
|
7465.0000 -78.58710 -77.31730 1.26981 1.72103 -77.05307 317.47354
|
|
7470.0000 -77.66011 -76.26482 1.39529 1.76950 -76.56456 364.15935
|
|
7475.0000 -78.17157 -76.67327 1.49830 1.79623 -76.29514 403.76160
|
|
7480.0000 -78.44178 -77.34493 1.09684 1.74148 -76.84698 351.82769
|
|
7485.0000 -78.35906 -77.05030 1.30876 1.69475 -77.31799 295.64457
|
|
7490.0000 -78.64766 -77.20653 1.44113 1.72081 -77.05535 329.18880
|
|
7495.0000 -78.61224 -77.39202 1.22022 1.71619 -77.10187 327.07206
|
|
7500.0000 -78.21583 -76.36649 1.84934 1.72611 -77.00195 323.04654
|
|
FREEZING PROCESS: loop number 31 T-loop= 344.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 344.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.24387 -0.55339 0.60647
|
|
force_rgl> df(natom) 0.36884 0.53385 -0.25644
|
|
7505.0000 -77.92795 -76.28612 1.64183 1.79638 -76.29360 411.35954
|
|
7510.0000 -78.46550 -76.95291 1.51259 1.77525 -76.50662 387.42569
|
|
7515.0000 -78.38735 -76.79448 1.59287 1.74592 -76.80221 353.27960
|
|
7520.0000 -78.34869 -76.79108 1.55761 1.74459 -76.81560 349.54196
|
|
7525.0000 -78.22169 -76.80563 1.41606 1.75060 -76.75507 362.38247
|
|
7530.0000 -78.06729 -76.64317 1.42412 1.73513 -76.91095 324.45737
|
|
7535.0000 -78.66287 -77.02726 1.63561 1.72400 -77.02322 326.29733
|
|
7540.0000 -78.10576 -76.64695 1.45881 1.73062 -76.95641 337.14606
|
|
7545.0000 -78.27471 -76.82326 1.45145 1.74970 -76.76414 362.67677
|
|
7550.0000 -77.64797 -76.33753 1.31044 1.75817 -76.67879 369.62802
|
|
7555.0000 -78.28514 -76.89883 1.38631 1.75059 -76.75517 345.62521
|
|
7560.0000 -78.50122 -76.62690 1.87432 1.75104 -76.75066 354.16015
|
|
7565.0000 -78.11091 -76.67835 1.43256 1.75304 -76.73048 359.34604
|
|
7570.0000 -78.34782 -77.10693 1.24089 1.72147 -77.04866 332.40360
|
|
7575.0000 -78.52263 -77.31026 1.21237 1.71768 -77.08686 335.53274
|
|
7580.0000 -78.58985 -76.92684 1.66300 1.72317 -77.03149 335.08510
|
|
7585.0000 -78.22438 -76.79878 1.42560 1.75012 -76.75993 352.72090
|
|
7590.0000 -78.78610 -77.42332 1.36278 1.71380 -77.12603 321.76573
|
|
7595.0000 -78.40914 -77.04146 1.36769 1.70474 -77.21730 312.72844
|
|
7600.0000 -78.72344 -77.64075 1.08269 1.70359 -77.22886 316.79182
|
|
7605.0000 -78.74987 -77.66913 1.08074 1.68241 -77.44236 299.00209
|
|
7610.0000 -78.26161 -77.05307 1.20854 1.69567 -77.30869 310.94037
|
|
7615.0000 -78.66864 -77.30106 1.36758 1.71926 -77.07093 333.28251
|
|
7620.0000 -78.66097 -77.28559 1.37539 1.70904 -77.17396 317.50930
|
|
7625.0000 -78.65321 -77.45677 1.19644 1.68294 -77.43705 288.56046
|
|
7630.0000 -78.97725 -77.92339 1.05385 1.68836 -77.38242 297.61381
|
|
7635.0000 -78.66273 -77.52868 1.13405 1.64715 -77.79779 243.12704
|
|
7640.0000 -78.26100 -77.19129 1.06971 1.70476 -77.21712 317.81270
|
|
7645.0000 -78.24479 -76.71102 1.53377 1.73357 -76.92669 351.06790
|
|
7650.0000 -78.39478 -76.92767 1.46711 1.73267 -76.93581 359.42473
|
|
7655.0000 -78.25864 -76.94192 1.31672 1.74375 -76.82410 367.96308
|
|
7660.0000 -78.23422 -76.49470 1.73952 1.76256 -76.63452 386.62689
|
|
7665.0000 -78.44969 -76.98460 1.46509 1.76077 -76.65257 393.23609
|
|
7670.0000 -78.54869 -77.21293 1.33576 1.72104 -77.05302 347.39134
|
|
7675.0000 -78.72143 -77.45632 1.26510 1.70604 -77.20417 321.89713
|
|
7680.0000 -78.42075 -77.30810 1.11266 1.68907 -77.37528 301.24383
|
|
7685.0000 -78.42891 -77.30172 1.12720 1.68923 -77.37360 301.87341
|
|
7690.0000 -78.61643 -77.32372 1.29271 1.68868 -77.37922 302.49207
|
|
7695.0000 -78.59343 -77.06290 1.53053 1.71025 -77.16174 325.80639
|
|
7700.0000 -78.46546 -76.94386 1.52160 1.73541 -76.90820 364.40367
|
|
7705.0000 -78.56563 -77.10885 1.45678 1.74821 -76.77917 365.94514
|
|
7710.0000 -78.54897 -76.94155 1.60742 1.69945 -77.27064 314.68493
|
|
7715.0000 -78.31968 -76.94462 1.37506 1.75100 -76.75101 357.88983
|
|
7720.0000 -78.32762 -77.27946 1.04816 1.71798 -77.08385 333.89834
|
|
7725.0000 -78.69888 -77.12899 1.56989 1.70828 -77.18160 331.91055
|
|
7730.0000 -78.70391 -77.07165 1.63226 1.71602 -77.10361 340.69967
|
|
7735.0000 -78.74628 -77.61343 1.13284 1.68706 -77.39553 309.33587
|
|
7740.0000 -78.66921 -77.30270 1.36650 1.71614 -77.10240 332.93075
|
|
7745.0000 -78.41554 -76.91167 1.50387 1.69789 -77.28630 330.13732
|
|
7750.0000 -78.31377 -76.88226 1.43151 1.72603 -77.00270 343.82051
|
|
FREEZING PROCESS: loop number 32 T-loop= 319.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 319.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06328 -0.07469 -2.32158
|
|
force_rgl> df(natom) 1.21620 2.51745 -1.21705
|
|
7755.0000 -78.36997 -77.09852 1.27145 1.71857 -77.07788 342.39002
|
|
7760.0000 -78.68647 -77.18151 1.50497 1.69816 -77.28362 318.88335
|
|
7765.0000 -78.56904 -77.35581 1.21323 1.70744 -77.19004 319.71852
|
|
7770.0000 -78.43868 -77.29787 1.14081 1.67750 -77.49183 291.56911
|
|
7775.0000 -78.52139 -77.12883 1.39257 1.71292 -77.13487 324.79017
|
|
7780.0000 -78.50550 -77.16357 1.34194 1.73797 -76.88241 341.80169
|
|
7785.0000 -78.30759 -77.01817 1.28941 1.71056 -77.15866 309.90209
|
|
7790.0000 -78.44836 -77.49107 0.95729 1.69696 -77.29568 294.93433
|
|
7795.0000 -78.50973 -77.27194 1.23779 1.69526 -77.31285 303.58759
|
|
7800.0000 -78.53166 -77.07566 1.45600 1.70120 -77.25300 303.19630
|
|
7805.0000 -78.61038 -76.61493 1.99545 1.73768 -76.88526 344.62186
|
|
7810.0000 -77.73541 -76.40147 1.33394 1.74987 -76.76247 365.83754
|
|
7815.0000 -78.26893 -76.34735 1.92158 1.75103 -76.75068 366.91838
|
|
7820.0000 -78.10751 -76.19930 1.90820 1.79520 -76.30554 410.11503
|
|
7825.0000 -78.02451 -76.72248 1.30203 1.75311 -76.72978 349.62335
|
|
7830.0000 -78.54189 -77.23733 1.30456 1.72704 -76.99251 334.45371
|
|
7835.0000 -78.39857 -77.31726 1.08131 1.68549 -77.41129 282.95157
|
|
7840.0000 -78.42954 -76.85037 1.57917 1.72554 -77.00763 326.56962
|
|
7845.0000 -78.11698 -76.67829 1.43868 1.74822 -76.77908 347.90137
|
|
7850.0000 -78.43179 -76.77582 1.65597 1.76295 -76.63055 358.08979
|
|
7855.0000 -78.65069 -76.89294 1.75776 1.75258 -76.73510 367.01237
|
|
7860.0000 -78.35000 -77.16617 1.18383 1.71127 -77.15144 318.84840
|
|
7865.0000 -78.48571 -77.37845 1.10726 1.68004 -77.46625 284.39483
|
|
7870.0000 -78.51934 -77.31425 1.20509 1.69105 -77.35533 286.30860
|
|
7875.0000 -78.81913 -77.60053 1.21860 1.67241 -77.54319 275.32218
|
|
7880.0000 -78.67712 -77.45014 1.22698 1.66734 -77.59428 264.45800
|
|
7885.0000 -78.52585 -77.50232 1.02352 1.68940 -77.37188 295.54964
|
|
7890.0000 -78.81404 -77.34023 1.47381 1.68478 -77.41843 294.02925
|
|
7895.0000 -78.39786 -77.13420 1.26366 1.69135 -77.35229 297.77618
|
|
7900.0000 -78.49957 -76.72648 1.77309 1.76801 -76.57954 385.99211
|
|
7905.0000 -78.35104 -77.17257 1.17846 1.71531 -77.11081 321.78984
|
|
7910.0000 -78.73362 -77.28767 1.44594 1.70231 -77.24183 309.50894
|
|
7915.0000 -78.27195 -76.84381 1.42814 1.73142 -76.94833 331.21561
|
|
7920.0000 -78.69121 -77.42681 1.26440 1.71323 -77.13168 326.46490
|
|
7925.0000 -78.60401 -77.19172 1.41229 1.69475 -77.31801 306.93128
|
|
7930.0000 -78.57534 -77.27075 1.30459 1.69527 -77.31277 298.23042
|
|
7935.0000 -78.58479 -77.24296 1.34183 1.69529 -77.31257 307.20058
|
|
7940.0000 -78.39547 -77.08840 1.30707 1.72238 -77.03945 327.75096
|
|
7945.0000 -78.24983 -76.88814 1.36170 1.71359 -77.12807 322.11885
|
|
7950.0000 -78.77855 -77.42559 1.35296 1.71176 -77.14653 325.86116
|
|
7955.0000 -78.75489 -77.46063 1.29426 1.66520 -77.61584 267.48904
|
|
7960.0000 -78.57928 -77.44160 1.13768 1.69494 -77.31610 299.72982
|
|
7965.0000 -78.59752 -77.28021 1.31732 1.68850 -77.38094 299.95368
|
|
7970.0000 -78.14893 -76.83249 1.31644 1.69778 -77.28748 307.19537
|
|
7975.0000 -78.41662 -76.83164 1.58499 1.74018 -76.86004 355.58084
|
|
7980.0000 -78.46700 -76.97128 1.49572 1.73450 -76.91729 338.63887
|
|
7985.0000 -78.14010 -76.61544 1.52467 1.73666 -76.89557 332.25390
|
|
7990.0000 -78.38513 -77.31696 1.06816 1.71574 -77.10646 306.22399
|
|
7995.0000 -78.23031 -76.97167 1.25864 1.72931 -76.96963 328.15490
|
|
8000.0000 -78.34198 -77.12861 1.21337 1.71482 -77.11572 320.28356
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 12.3218919 [s].
|
|
main_MD> Deallocating global variables
|