1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: freezing
|
|
Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoFreeze_76.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 76 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1700
|
|
main_MD> Size of nv and nvoiz: 76 7600
|
|
main_MD> Size of nv and nvoiz: 76 7600
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 76
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> 7.2193586033341639E-002 -4.5165776999428954E-002 -0.13627460048970919 initial drift of cluster / NP1 for coalescence
|
|
init> 0.34526964141931965 0.35666385385409255 0.30776163011616364 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6551426530013987E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51993 -0.45301 3.42865
|
|
force_rgl> df(natom) -3.47607 0.46875 -1.42438
|
|
preparo> THERMALIZATION PROCESS AT 1160.7836755572041
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -172.44152996781983 9.2451023664979228 -181.68663233431775 6.1078768256622794E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for freezing
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
main_MD> Running from loop 1 to 34
|
|
FREEZING PROCESS: loop number 1 T-loop= 1134.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1134.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.74913 1.89023 2.80076
|
|
force_rgl> df(natom) -0.61561 -0.65424 -2.54124
|
|
5.0000 -180.87433 -169.71016 11.16416 3.03616 -169.72464 1125.04579
|
|
10.0000 -181.45906 -170.08907 11.36999 3.03870 -169.67895 1143.35038
|
|
15.0000 -180.72288 -169.97000 10.75288 2.97178 -170.87980 1081.45469
|
|
20.0000 -178.49813 -168.88046 9.61767 3.02598 -169.90730 1111.24077
|
|
25.0000 -180.72918 -170.73445 9.99473 3.01120 -170.17244 1094.99071
|
|
30.0000 -182.50597 -171.84183 10.66414 2.89120 -172.32554 1007.10067
|
|
35.0000 -179.77677 -168.48981 11.28696 3.01119 -170.17259 1103.16002
|
|
40.0000 -180.92082 -168.96818 11.95264 3.05321 -169.41865 1127.14577
|
|
45.0000 -179.59036 -168.69517 10.89519 3.10698 -168.45402 1125.31574
|
|
50.0000 -179.19598 -166.87852 12.31746 3.19324 -166.90622 1192.85267
|
|
55.0000 -182.04376 -169.11442 12.92935 3.04400 -169.58391 1108.28543
|
|
60.0000 -179.90016 -168.00724 11.89292 3.14029 -167.85636 1189.43763
|
|
65.0000 -179.54557 -168.27988 11.26569 3.09022 -168.75471 1149.37437
|
|
70.0000 -179.45727 -166.86824 12.58903 3.20981 -166.60891 1228.13803
|
|
75.0000 -178.95627 -166.88452 12.07175 3.24959 -165.89516 1215.00137
|
|
80.0000 -179.17179 -168.99157 10.18022 3.09923 -168.59293 1150.13555
|
|
85.0000 -182.53609 -170.96192 11.57416 2.99984 -170.37619 1077.41923
|
|
90.0000 -182.32055 -171.10629 11.21427 2.93922 -171.46399 1043.71711
|
|
95.0000 -179.01367 -167.77736 11.23631 3.02999 -169.83523 1125.70910
|
|
100.0000 -178.17769 -167.24887 10.92882 3.17257 -167.27708 1190.92680
|
|
105.0000 -181.26797 -169.42325 11.84472 3.14908 -167.69862 1202.19455
|
|
110.0000 -180.91151 -169.97100 10.94051 3.06798 -169.15371 1155.63866
|
|
115.0000 -178.18133 -166.32943 11.85190 3.15763 -167.54513 1184.67841
|
|
120.0000 -179.49435 -168.08944 11.40491 3.19905 -166.80192 1216.76638
|
|
125.0000 -180.97385 -170.31725 10.65660 3.08554 -168.83869 1123.18430
|
|
130.0000 -180.25055 -169.89035 10.36020 3.06738 -169.16440 1138.37738
|
|
135.0000 -180.98418 -169.43073 11.55346 3.06005 -169.29591 1107.29095
|
|
140.0000 -177.54235 -166.38032 11.16203 3.15313 -167.62591 1174.74552
|
|
145.0000 -179.35482 -169.43763 9.91719 3.12040 -168.21314 1144.71238
|
|
150.0000 -178.57609 -167.39308 11.18301 3.13765 -167.90369 1175.84088
|
|
155.0000 -178.20075 -165.35200 12.84875 3.22611 -166.31648 1183.04156
|
|
160.0000 -179.10697 -168.41604 10.69093 3.19583 -166.85980 1211.72313
|
|
165.0000 -180.71568 -169.22257 11.49312 3.12763 -168.08349 1199.28070
|
|
170.0000 -181.66002 -170.81872 10.84131 3.00849 -170.22100 1085.46168
|
|
175.0000 -181.93984 -170.84567 11.09417 2.94314 -171.39351 1037.02199
|
|
180.0000 -180.63092 -167.73132 12.89960 3.06855 -169.14348 1109.59765
|
|
185.0000 -178.35895 -168.12358 10.23537 3.16187 -167.46915 1172.38106
|
|
190.0000 -180.77792 -168.34507 12.43285 3.11170 -168.36921 1134.31668
|
|
195.0000 -181.39319 -168.67975 12.71344 3.11293 -168.34726 1162.20951
|
|
200.0000 -180.17544 -168.41374 11.76170 3.14992 -167.68346 1192.15498
|
|
205.0000 -180.86443 -168.09117 12.77326 3.04965 -169.48256 1132.25423
|
|
210.0000 -181.77321 -169.63186 12.14135 3.10760 -168.44282 1137.39543
|
|
215.0000 -181.83278 -173.18160 8.65118 2.93045 -171.62136 1033.06405
|
|
220.0000 -182.93349 -172.28061 10.65288 2.91568 -171.88633 1026.60410
|
|
225.0000 -182.69237 -171.47193 11.22044 2.92950 -171.63828 1040.66051
|
|
230.0000 -181.01975 -171.10674 9.91300 2.96708 -170.96406 1055.53482
|
|
235.0000 -180.75974 -168.92073 11.83901 3.02317 -169.95766 1128.37930
|
|
240.0000 -179.60392 -167.44786 12.15606 3.12056 -168.21026 1164.94326
|
|
245.0000 -181.57226 -169.00778 12.56448 3.08192 -168.90358 1144.72390
|
|
250.0000 -180.64988 -170.69024 9.95964 3.00393 -170.30292 1099.69452
|
|
FREEZING PROCESS: loop number 2 T-loop= 1109.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1109.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56527 -0.23741 1.81844
|
|
force_rgl> df(natom) -1.16305 0.58838 -3.28168
|
|
255.0000 -180.82926 -169.08161 11.74765 2.98305 -170.67744 1105.06014
|
|
260.0000 -180.26832 -167.83451 12.43381 3.08160 -168.90930 1151.05702
|
|
265.0000 -181.79619 -170.87577 10.92041 3.04150 -169.62881 1119.28099
|
|
270.0000 -183.14968 -172.85857 10.29111 2.94237 -171.40740 1071.36914
|
|
275.0000 -181.53013 -169.40473 12.12540 3.01532 -170.09844 1111.80539
|
|
280.0000 -180.55027 -168.54528 12.00499 3.07827 -168.96899 1147.56677
|
|
285.0000 -180.17647 -171.28431 8.89216 3.07796 -168.97457 1134.91926
|
|
290.0000 -179.75673 -169.14791 10.60882 3.06567 -169.19509 1123.47022
|
|
295.0000 -178.64458 -167.35903 11.28555 3.08728 -168.80738 1147.79268
|
|
300.0000 -180.82907 -168.45848 12.37059 3.06225 -169.25644 1124.13231
|
|
305.0000 -179.61843 -167.58357 12.03486 3.14688 -167.73806 1170.16860
|
|
310.0000 -180.20744 -169.85987 10.34757 3.19384 -166.89546 1203.03574
|
|
315.0000 -180.65596 -168.98617 11.66979 3.02517 -169.92171 1088.21886
|
|
320.0000 -181.03403 -168.48471 12.54932 3.08967 -168.76444 1139.40363
|
|
325.0000 -180.25614 -170.45937 9.79677 3.01021 -170.19022 1061.87747
|
|
330.0000 -179.84639 -168.61210 11.23429 3.05637 -169.36194 1129.63597
|
|
335.0000 -181.90900 -172.12672 9.78228 3.03778 -169.69553 1083.22147
|
|
340.0000 -177.55388 -167.18529 10.36858 3.04898 -169.49452 1116.06734
|
|
345.0000 -178.65942 -167.33297 11.32646 3.15708 -167.55497 1166.79312
|
|
350.0000 -181.57633 -171.35269 10.22364 3.06441 -169.21770 1093.31081
|
|
355.0000 -179.33040 -167.37315 11.95725 3.05035 -169.47008 1111.07202
|
|
360.0000 -181.93410 -171.89249 10.04161 3.01636 -170.07986 1114.34640
|
|
365.0000 -181.49492 -171.69861 9.79631 2.94328 -171.39109 1019.05688
|
|
370.0000 -179.81006 -169.59015 10.21991 2.96444 -171.01143 1058.40748
|
|
375.0000 -181.03467 -171.38727 9.64740 2.92668 -171.68894 1023.33327
|
|
380.0000 -182.22238 -170.29175 11.93063 2.98064 -170.72079 1061.90854
|
|
385.0000 -181.19527 -169.53101 11.66426 3.07426 -169.04108 1152.08143
|
|
390.0000 -182.10524 -172.12843 9.97681 2.99718 -170.42395 1076.65870
|
|
395.0000 -181.31677 -171.78572 9.53105 2.90124 -172.14531 1018.37152
|
|
400.0000 -179.51711 -169.00290 10.51421 3.04518 -169.56272 1099.21521
|
|
405.0000 -180.44264 -168.15193 12.29071 3.13667 -167.92115 1172.66276
|
|
410.0000 -180.55202 -169.65349 10.89853 3.11517 -168.30701 1160.89624
|
|
415.0000 -179.60023 -168.96851 10.63172 3.04562 -169.55490 1085.84713
|
|
420.0000 -180.31906 -170.72727 9.59180 3.04076 -169.64208 1113.30704
|
|
425.0000 -179.63903 -169.35700 10.28203 3.01789 -170.05248 1078.73170
|
|
430.0000 -177.78160 -166.21755 11.56405 3.14378 -167.79359 1201.58481
|
|
435.0000 -181.12812 -168.63588 12.49225 3.18822 -166.99635 1182.45713
|
|
440.0000 -176.45701 -165.81608 10.64092 3.19573 -166.86148 1154.61016
|
|
445.0000 -180.94184 -170.39345 10.54840 3.08720 -168.80888 1126.64363
|
|
450.0000 -181.90985 -170.62287 11.28699 2.96920 -170.92596 1063.77491
|
|
455.0000 -180.25549 -170.28384 9.97164 2.94010 -171.44808 1062.77665
|
|
460.0000 -182.97853 -171.86141 11.11712 2.98419 -170.65698 1064.69487
|
|
465.0000 -180.81787 -169.85537 10.96250 2.94686 -171.32693 1064.43681
|
|
470.0000 -179.76290 -170.10160 9.66131 3.01083 -170.17907 1097.18933
|
|
475.0000 -182.99831 -172.94442 10.05389 2.94961 -171.27750 1055.80025
|
|
480.0000 -180.29762 -170.71831 9.57932 2.87562 -172.60497 1008.28816
|
|
485.0000 -181.91216 -168.66556 13.24660 3.01555 -170.09447 1086.83116
|
|
490.0000 -180.37904 -169.84991 10.52913 3.00490 -170.28545 1088.19110
|
|
495.0000 -182.49395 -171.21550 11.27846 2.97537 -170.81527 1053.76734
|
|
500.0000 -180.59569 -169.65331 10.94238 2.98788 -170.59078 1082.89798
|
|
FREEZING PROCESS: loop number 3 T-loop= 1084.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1084.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.84101 1.50444 2.51889
|
|
force_rgl> df(natom) 1.59057 0.98663 -0.69101
|
|
505.0000 -182.08314 -171.93121 10.15193 3.03453 -169.75384 1129.43867
|
|
510.0000 -179.40749 -169.14300 10.26450 2.99198 -170.51723 1074.16451
|
|
515.0000 -180.54659 -168.95181 11.59478 3.06019 -169.29351 1141.08860
|
|
520.0000 -183.21413 -172.15771 11.05643 2.99813 -170.40700 1092.29085
|
|
525.0000 -181.18129 -171.82891 9.35238 2.92879 -171.65110 1046.94539
|
|
530.0000 -182.70734 -172.55803 10.14932 2.90239 -172.12465 1009.12659
|
|
535.0000 -181.32088 -172.04906 9.27183 2.83463 -173.34054 938.96514
|
|
540.0000 -182.96221 -172.47017 10.49204 2.89042 -172.33947 1023.07473
|
|
545.0000 -179.71251 -167.10896 12.60355 3.01043 -170.18623 1090.06507
|
|
550.0000 -179.89392 -169.29671 10.59721 3.13615 -167.93059 1173.16019
|
|
555.0000 -178.92109 -168.03575 10.88534 3.09546 -168.66066 1141.88381
|
|
560.0000 -180.40103 -169.22521 11.17582 3.11722 -168.27014 1145.24485
|
|
565.0000 -179.58139 -166.12025 13.46114 3.09336 -168.69833 1149.55190
|
|
570.0000 -179.90856 -168.95710 10.95145 3.19156 -166.93638 1201.45463
|
|
575.0000 -180.66147 -171.82140 8.84007 2.92715 -171.68054 1025.58868
|
|
580.0000 -181.67553 -171.34932 10.32621 2.94110 -171.43013 1016.92078
|
|
585.0000 -181.85438 -172.04491 9.80946 2.98520 -170.63888 1086.22593
|
|
590.0000 -182.76075 -171.54499 11.21576 2.93149 -171.60259 1001.68823
|
|
595.0000 -181.34296 -170.02650 11.31646 2.98652 -170.61521 1084.52414
|
|
600.0000 -181.41022 -170.84828 10.56195 2.91461 -171.90543 1043.23354
|
|
605.0000 -181.83425 -170.31706 11.51718 2.99290 -170.50085 1111.76756
|
|
610.0000 -180.20951 -170.24009 9.96942 2.97627 -170.79925 1082.73093
|
|
615.0000 -180.24861 -168.02542 12.22319 3.09179 -168.72645 1099.85423
|
|
620.0000 -180.37283 -169.06719 11.30564 3.15104 -167.66332 1184.97980
|
|
625.0000 -181.65048 -171.82209 9.82839 3.03118 -169.81403 1097.72764
|
|
630.0000 -181.72073 -171.24379 10.47694 2.93818 -171.48264 1056.65293
|
|
635.0000 -182.80438 -172.73248 10.07191 2.92324 -171.75064 1047.36437
|
|
640.0000 -181.13718 -170.78682 10.35036 2.89295 -172.29417 1026.45138
|
|
645.0000 -183.67155 -171.74936 11.92219 2.98453 -170.65102 1086.74143
|
|
650.0000 -180.60625 -170.46700 10.13924 2.92411 -171.73497 1041.87444
|
|
655.0000 -182.42713 -173.63219 8.79494 2.85659 -172.94653 1010.17939
|
|
660.0000 -180.21812 -170.31288 9.90524 2.91198 -171.95268 982.35081
|
|
665.0000 -179.02962 -168.75804 10.27158 3.04744 -169.52214 1112.75137
|
|
670.0000 -180.54247 -169.92962 10.61284 3.09391 -168.68853 1146.01455
|
|
675.0000 -179.49187 -168.78599 10.70588 3.00198 -170.33780 1100.34532
|
|
680.0000 -183.48397 -172.31351 11.17046 2.94836 -171.29994 1033.94079
|
|
685.0000 -183.87174 -172.94523 10.92651 2.93095 -171.61228 1061.63433
|
|
690.0000 -181.53979 -171.05810 10.48169 2.98834 -170.58268 1067.53104
|
|
695.0000 -181.22944 -170.22710 11.00234 2.97286 -170.86037 1063.51720
|
|
700.0000 -180.96346 -170.47406 10.48940 3.03096 -169.81787 1081.44963
|
|
705.0000 -181.17926 -169.97796 11.20130 3.04284 -169.60471 1126.37181
|
|
710.0000 -179.75966 -170.30162 9.45804 3.01982 -170.01782 1106.81874
|
|
715.0000 -181.32401 -169.82337 11.50065 3.07858 -168.96347 1135.01641
|
|
720.0000 -180.87180 -169.92936 10.94244 3.02719 -169.88554 1084.62584
|
|
725.0000 -181.46824 -171.07590 10.39234 2.98275 -170.68294 1091.20730
|
|
730.0000 -181.60067 -172.16390 9.43677 2.91827 -171.83985 1048.28213
|
|
735.0000 -181.28065 -170.71548 10.56517 2.93534 -171.53348 1039.42995
|
|
740.0000 -181.06536 -171.98926 9.07610 2.90714 -172.03954 1021.80303
|
|
745.0000 -179.59526 -169.08473 10.51053 3.00021 -170.36967 1085.15827
|
|
750.0000 -181.11946 -170.43491 10.68455 3.02444 -169.93484 1117.33059
|
|
FREEZING PROCESS: loop number 4 T-loop= 1059.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1059.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.78640 -0.50056 -1.86130
|
|
force_rgl> df(natom) -3.76953 1.37853 -1.07492
|
|
755.0000 -181.19671 -170.56135 10.63536 3.07884 -168.95888 1137.27994
|
|
760.0000 -180.59747 -168.86045 11.73703 2.97733 -170.78019 1051.97381
|
|
765.0000 -179.67722 -170.09513 9.58209 3.04104 -169.63710 1132.42735
|
|
770.0000 -181.30241 -170.91350 10.38890 3.03395 -169.76420 1119.75146
|
|
775.0000 -184.63989 -174.60880 10.03108 2.89662 -172.22833 1050.69960
|
|
780.0000 -184.94488 -175.33659 9.60828 2.76993 -174.50136 936.17185
|
|
785.0000 -184.08454 -173.97372 10.11081 2.82203 -173.56660 972.14737
|
|
790.0000 -182.77162 -172.32406 10.44755 2.88377 -172.45876 988.13243
|
|
795.0000 -180.84586 -170.74561 10.10025 2.94839 -171.29945 1059.38640
|
|
800.0000 -181.51527 -171.66424 9.85104 2.95281 -171.22000 1054.74309
|
|
805.0000 -182.97782 -172.09382 10.88400 2.87450 -172.62514 999.15660
|
|
810.0000 -181.00107 -171.70461 9.29647 2.90902 -172.00582 1041.87125
|
|
815.0000 -182.23963 -170.70760 11.53203 2.93199 -171.59370 1051.16741
|
|
820.0000 -182.60156 -170.76346 11.83811 2.99484 -170.46594 1064.02648
|
|
825.0000 -179.92581 -169.30407 10.62173 2.98729 -170.60151 1086.06093
|
|
830.0000 -180.29583 -170.85325 9.44257 2.99035 -170.54652 1104.11903
|
|
835.0000 -183.35814 -171.15416 12.20398 2.92320 -171.75128 1019.26755
|
|
840.0000 -181.83179 -171.21508 10.61671 2.92092 -171.79224 1058.04635
|
|
845.0000 -180.47243 -168.44024 12.03219 3.00747 -170.23936 1099.50477
|
|
850.0000 -182.07110 -172.55047 9.52063 2.95981 -171.09443 1057.98543
|
|
855.0000 -179.93082 -169.10457 10.82625 2.94528 -171.35521 1066.92410
|
|
860.0000 -179.37878 -168.32232 11.05646 3.12910 -168.05710 1159.09100
|
|
865.0000 -181.34056 -168.37515 12.96541 3.08953 -168.76700 1152.20784
|
|
870.0000 -182.08635 -171.95256 10.13378 2.98785 -170.59139 1087.10240
|
|
875.0000 -182.85941 -172.72054 10.13887 2.89669 -172.22703 1013.31281
|
|
880.0000 -182.13255 -171.74895 10.38359 2.91891 -171.82840 1059.67586
|
|
885.0000 -180.04271 -170.56550 9.47721 2.90061 -172.15661 1030.88719
|
|
890.0000 -181.24329 -171.24746 9.99583 2.90028 -172.16250 1004.81329
|
|
895.0000 -181.77325 -170.97647 10.79678 2.95454 -171.18913 1027.96328
|
|
900.0000 -182.17358 -170.71064 11.46294 3.00881 -170.21536 1095.59300
|
|
905.0000 -181.22770 -171.05261 10.17509 2.90527 -172.07310 1011.12019
|
|
910.0000 -179.97543 -169.01289 10.96255 3.02245 -169.97062 1082.15058
|
|
915.0000 -179.27411 -169.10432 10.16979 2.99535 -170.45690 1071.91443
|
|
920.0000 -181.14298 -168.66853 12.47445 3.03293 -169.78255 1094.74869
|
|
925.0000 -181.03338 -170.97544 10.05795 3.00042 -170.36590 1108.20559
|
|
930.0000 -181.92270 -172.33596 9.58673 2.95127 -171.24768 1080.59463
|
|
935.0000 -182.44550 -172.23700 10.20850 2.86049 -172.87645 997.00723
|
|
940.0000 -182.85404 -173.75100 9.10304 2.84260 -173.19750 1019.43770
|
|
945.0000 -182.91995 -173.17328 9.74668 2.75016 -174.85616 895.46579
|
|
950.0000 -181.73482 -174.21264 7.52218 2.82798 -173.45976 966.37939
|
|
955.0000 -181.90318 -172.96306 8.94012 2.86299 -172.83171 961.11295
|
|
960.0000 -183.09511 -172.41264 10.68247 2.88485 -172.43951 982.85143
|
|
965.0000 -181.59085 -172.61441 8.97644 2.86035 -172.87903 994.47350
|
|
970.0000 -184.21575 -174.19960 10.01616 2.84433 -173.16640 985.56299
|
|
975.0000 -182.44260 -172.91791 9.52469 2.83355 -173.35988 979.75772
|
|
980.0000 -181.77292 -169.44642 12.32650 2.88342 -172.46513 995.58841
|
|
985.0000 -183.03308 -171.88362 11.14946 2.97413 -170.83748 1067.59491
|
|
990.0000 -178.19521 -167.77273 10.42248 3.00507 -170.28239 1096.48776
|
|
995.0000 -180.07292 -169.45756 10.61535 3.08792 -168.79594 1108.03505
|
|
1000.0000 -179.62001 -169.92915 9.69086 3.01761 -170.05744 1109.50004
|
|
FREEZING PROCESS: loop number 5 T-loop= 1034.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1034.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.23510 3.81753 4.13224
|
|
force_rgl> df(natom) 2.20410 -7.44456 1.54378
|
|
1005.0000 -180.85798 -170.92111 9.93686 3.00607 -170.26443 1089.20844
|
|
1010.0000 -181.86850 -171.63056 10.23794 2.90834 -172.01797 1021.63193
|
|
1015.0000 -183.08919 -173.04553 10.04366 2.94579 -171.34608 1046.98676
|
|
1020.0000 -183.41149 -173.37555 10.03593 2.81471 -173.69783 959.94158
|
|
1025.0000 -183.35745 -173.80323 9.55423 2.81296 -173.72927 936.75965
|
|
1030.0000 -182.48990 -172.06913 10.42077 2.89485 -172.26002 983.89864
|
|
1035.0000 -181.29792 -173.15386 8.14406 2.88001 -172.52636 1008.02086
|
|
1040.0000 -182.13167 -173.64531 8.48636 2.80162 -173.93273 943.72121
|
|
1045.0000 -182.76160 -172.15993 10.60167 2.85669 -172.94464 978.31956
|
|
1050.0000 -180.53386 -170.53470 9.99916 2.94150 -171.42302 1075.08643
|
|
1055.0000 -182.39333 -172.82932 9.56401 2.88592 -172.42017 1016.43761
|
|
1060.0000 -183.54871 -172.68901 10.85969 2.87387 -172.63644 992.48674
|
|
1065.0000 -181.23805 -170.26962 10.96842 2.92970 -171.63481 1048.25884
|
|
1070.0000 -179.73889 -168.12175 11.61713 3.02825 -169.86661 1094.51382
|
|
1075.0000 -180.45193 -170.69961 9.75231 3.06330 -169.23757 1129.71451
|
|
1080.0000 -182.25754 -173.01754 9.24000 2.93939 -171.46087 1073.01229
|
|
1085.0000 -181.98638 -171.87590 10.11048 2.87492 -172.61752 1003.50038
|
|
1090.0000 -182.95864 -172.07072 10.88793 2.91057 -171.97795 1041.18893
|
|
1095.0000 -181.79486 -170.41384 11.38102 2.97779 -170.77185 1065.50609
|
|
1100.0000 -181.83302 -172.47625 9.35677 2.93947 -171.45944 1053.41111
|
|
1105.0000 -181.74112 -171.20049 10.54063 2.89829 -172.19826 1017.75527
|
|
1110.0000 -181.56607 -172.89034 8.67573 2.89491 -172.25902 1012.73464
|
|
1115.0000 -182.44194 -171.02454 11.41740 2.93401 -171.55744 1023.32624
|
|
1120.0000 -183.20182 -173.07510 10.12673 2.88030 -172.52105 1022.84237
|
|
1125.0000 -182.51463 -172.43544 10.07918 2.80908 -173.79897 967.85562
|
|
1130.0000 -180.60053 -172.50838 8.09215 2.88268 -172.47845 984.65211
|
|
1135.0000 -181.21426 -171.07384 10.14042 2.90335 -172.10749 1000.37423
|
|
1140.0000 -178.59060 -168.52010 10.07050 3.03155 -169.80731 1139.82522
|
|
1145.0000 -180.93994 -171.50542 9.43452 3.02791 -169.87271 1067.82738
|
|
1150.0000 -179.00201 -168.78855 10.21346 3.01219 -170.15471 1110.61806
|
|
1155.0000 -181.19714 -170.51454 10.68260 3.03794 -169.69266 1092.39715
|
|
1160.0000 -179.96541 -169.42664 10.53878 3.06612 -169.18708 1122.12443
|
|
1165.0000 -181.56555 -170.85964 10.70591 2.98332 -170.67275 1061.29120
|
|
1170.0000 -181.55777 -170.33582 11.22195 2.97228 -170.87082 1056.43375
|
|
1175.0000 -181.24788 -170.31776 10.93012 3.05997 -169.29745 1137.31052
|
|
1180.0000 -181.34888 -171.82231 9.52658 2.95178 -171.23855 1098.54976
|
|
1185.0000 -182.23812 -171.19599 11.04213 2.94735 -171.31810 1040.34631
|
|
1190.0000 -184.31591 -173.69242 10.62349 2.90999 -171.98841 1023.91674
|
|
1195.0000 -182.02200 -172.28479 9.73721 2.81479 -173.69649 975.87860
|
|
1200.0000 -179.21197 -168.50150 10.71047 3.00829 -170.22463 1066.59031
|
|
1205.0000 -180.82827 -171.07234 9.75593 2.98904 -170.57000 1072.79483
|
|
1210.0000 -184.02102 -173.08743 10.93359 2.94024 -171.44566 1063.28462
|
|
1215.0000 -180.36449 -170.13363 10.23087 2.93020 -171.62571 1053.26215
|
|
1220.0000 -181.61628 -170.12424 11.49204 3.00116 -170.35262 1076.14684
|
|
1225.0000 -180.32029 -171.63887 8.68143 2.96890 -170.93136 1079.36384
|
|
1230.0000 -182.44911 -172.36914 10.07997 2.93784 -171.48872 1009.26701
|
|
1235.0000 -182.25915 -172.76689 9.49225 2.87943 -172.53662 1008.39927
|
|
1240.0000 -182.94094 -173.58370 9.35724 2.87277 -172.65618 1006.26778
|
|
1245.0000 -182.33452 -172.21384 10.12068 2.90964 -171.99462 1055.01555
|
|
1250.0000 -183.35807 -172.48109 10.87698 2.86302 -172.83112 983.80178
|
|
FREEZING PROCESS: loop number 6 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.45817 1.68892 -0.43577
|
|
force_rgl> df(natom) 0.95028 0.02446 -0.37508
|
|
1255.0000 -180.92440 -172.18419 8.74021 2.86954 -172.71412 984.27462
|
|
1260.0000 -180.73784 -171.31206 9.42578 2.92098 -171.79111 1017.97220
|
|
1265.0000 -183.52298 -174.00821 9.51477 2.88992 -172.34852 1022.04638
|
|
1270.0000 -182.71053 -173.91744 8.79309 2.82806 -173.45835 1008.99990
|
|
1275.0000 -182.59141 -172.54049 10.05092 2.83072 -173.41058 969.65048
|
|
1280.0000 -183.02068 -173.00588 10.01480 2.87229 -172.66476 1023.84533
|
|
1285.0000 -181.36223 -171.36139 10.00084 2.88898 -172.36540 1036.59646
|
|
1290.0000 -183.60877 -172.27879 11.32997 2.93233 -171.58762 1048.83772
|
|
1295.0000 -182.08260 -172.45323 9.62937 2.87699 -172.58051 1000.29712
|
|
1300.0000 -182.44628 -171.87944 10.56684 2.89730 -172.21607 992.21418
|
|
1305.0000 -181.53328 -171.00576 10.52753 2.96099 -171.07323 1074.03566
|
|
1310.0000 -183.30786 -173.10658 10.20128 2.95119 -171.24913 1046.53497
|
|
1315.0000 -181.97079 -172.52880 9.44199 2.91883 -171.82975 1018.58044
|
|
1320.0000 -183.41548 -173.05272 10.36276 2.86324 -172.82717 976.59671
|
|
1325.0000 -182.05787 -171.77051 10.28736 2.89068 -172.33491 997.80622
|
|
1330.0000 -181.85952 -171.19310 10.66642 2.94326 -171.39146 1040.12654
|
|
1335.0000 -182.32717 -172.94947 9.37769 2.91480 -171.90200 1032.37362
|
|
1340.0000 -183.14030 -174.18931 8.95099 2.83133 -173.39965 991.81911
|
|
1345.0000 -182.06182 -172.01741 10.04441 2.82027 -173.59811 952.81356
|
|
1350.0000 -182.61429 -173.88126 8.73304 2.84270 -173.19569 1005.20576
|
|
1355.0000 -184.62830 -176.27805 8.35025 2.73459 -175.13546 918.33615
|
|
1360.0000 -182.28038 -172.72726 9.55311 2.78978 -174.14514 964.46409
|
|
1365.0000 -181.40919 -171.67320 9.73599 2.93759 -171.49312 1057.42014
|
|
1370.0000 -181.95454 -171.17548 10.77906 2.92528 -171.71409 1031.21452
|
|
1375.0000 -181.53328 -172.40353 9.12975 2.91099 -171.97052 1029.24286
|
|
1380.0000 -182.74220 -173.92090 8.82130 2.85095 -173.04767 1004.27025
|
|
1385.0000 -182.18718 -170.84186 11.34532 2.88115 -172.50585 1020.46367
|
|
1390.0000 -180.28524 -171.63186 8.65338 2.98659 -170.61394 1071.97713
|
|
1395.0000 -182.95168 -172.92659 10.02509 2.92034 -171.80264 1024.58570
|
|
1400.0000 -182.44826 -172.97063 9.47763 2.85350 -173.00186 997.56790
|
|
1405.0000 -183.78616 -172.68023 11.10594 2.83213 -173.38538 976.57493
|
|
1410.0000 -182.03403 -173.06043 8.97360 2.89395 -172.27618 1011.25099
|
|
1415.0000 -182.58580 -173.02268 9.56312 2.86503 -172.79503 988.12115
|
|
1420.0000 -182.00205 -172.60008 9.40197 2.90164 -172.13811 1027.98681
|
|
1425.0000 -182.03807 -172.29705 9.74102 2.94928 -171.28341 1054.50129
|
|
1430.0000 -182.10182 -170.70666 11.39516 2.90671 -172.04729 1016.24602
|
|
1435.0000 -184.45289 -173.59709 10.85581 2.94116 -171.42904 1039.03206
|
|
1440.0000 -180.18335 -169.48131 10.70204 2.92658 -171.69075 1016.45904
|
|
1445.0000 -180.62904 -170.72109 9.90794 3.02046 -170.00630 1104.30140
|
|
1450.0000 -180.90268 -171.52617 9.37651 2.90265 -172.12006 994.21394
|
|
1455.0000 -183.39770 -172.49052 10.90718 2.92927 -171.64250 1048.90522
|
|
1460.0000 -182.02142 -170.39836 11.62306 2.96948 -170.92096 1085.10426
|
|
1465.0000 -182.36777 -171.65032 10.71745 2.90403 -172.09529 1023.49786
|
|
1470.0000 -180.88191 -171.95977 8.92215 2.87946 -172.53619 1026.15643
|
|
1475.0000 -180.75211 -170.70208 10.05004 2.93074 -171.61603 1012.89078
|
|
1480.0000 -184.26858 -172.58415 11.68444 2.91245 -171.94427 1022.88713
|
|
1485.0000 -182.19076 -172.94039 9.25037 2.86128 -172.86241 1009.47311
|
|
1490.0000 -182.18828 -171.28448 10.90380 2.92864 -171.65381 1044.47472
|
|
1495.0000 -182.19433 -173.26362 8.93071 2.87465 -172.62238 1009.23475
|
|
1500.0000 -185.16184 -174.99145 10.17039 2.76482 -174.59304 948.57585
|
|
FREEZING PROCESS: loop number 7 T-loop= 984.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 984.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.43895 0.27534 -0.05080
|
|
force_rgl> df(natom) -2.83911 0.33677 3.55119
|
|
1505.0000 -182.63091 -174.61094 8.01997 2.71228 -175.53579 910.61132
|
|
1510.0000 -182.56512 -171.93850 10.62663 2.80850 -173.80932 931.83676
|
|
1515.0000 -183.09436 -171.93761 11.15675 2.85515 -172.97236 1007.62291
|
|
1520.0000 -182.65749 -173.28700 9.37049 2.85593 -172.95837 992.57012
|
|
1525.0000 -183.95291 -175.02592 8.92699 2.70496 -175.66713 893.86076
|
|
1530.0000 -182.37164 -173.30098 9.07066 2.81046 -173.77408 952.50703
|
|
1535.0000 -181.71954 -172.11328 9.60625 2.87640 -172.59111 1010.60475
|
|
1540.0000 -180.11017 -170.15584 9.95434 2.95353 -171.20713 1054.89803
|
|
1545.0000 -182.45553 -171.73368 10.72185 2.96892 -170.93098 1077.69326
|
|
1550.0000 -183.64344 -175.79968 7.84376 2.87379 -172.63796 1014.95687
|
|
1555.0000 -183.54098 -174.63352 8.90746 2.75829 -174.71027 916.36131
|
|
1560.0000 -182.09010 -171.53854 10.55157 2.84800 -173.10059 985.55520
|
|
1565.0000 -181.22226 -172.18980 9.03246 2.94139 -171.42493 1049.04451
|
|
1570.0000 -183.74145 -175.36288 8.37857 2.84274 -173.19500 995.67680
|
|
1575.0000 -182.16364 -172.31438 9.84926 2.79220 -174.10187 930.17602
|
|
1580.0000 -185.12781 -174.24492 10.88290 2.93442 -171.55004 1052.49105
|
|
1585.0000 -182.36462 -171.93306 10.43156 2.81572 -173.67977 977.35306
|
|
1590.0000 -182.35363 -171.92049 10.43314 2.93390 -171.55937 1008.83659
|
|
1595.0000 -182.16498 -172.86563 9.29936 2.87987 -172.52884 1008.62306
|
|
1600.0000 -184.39831 -175.07477 9.32354 2.78567 -174.21895 952.04270
|
|
1605.0000 -182.57398 -173.12902 9.44496 2.81911 -173.61889 977.72658
|
|
1610.0000 -183.21361 -171.21365 11.99996 2.87429 -172.62892 1011.99266
|
|
1615.0000 -182.72749 -173.89046 8.83703 2.81860 -173.62802 969.29025
|
|
1620.0000 -183.15764 -174.02548 9.13216 2.82348 -173.54053 968.71327
|
|
1625.0000 -182.54073 -172.23451 10.30622 2.86635 -172.77140 996.81044
|
|
1630.0000 -182.94207 -173.93161 9.01046 2.81082 -173.76766 965.79606
|
|
1635.0000 -181.42366 -171.42830 9.99536 2.92538 -171.71224 1022.76177
|
|
1640.0000 -183.58821 -174.51106 9.07714 2.82976 -173.42787 942.10050
|
|
1645.0000 -183.52144 -173.72877 9.79268 2.75662 -174.74018 913.38666
|
|
1650.0000 -183.22969 -175.00184 8.22785 2.77881 -174.34199 963.41106
|
|
1655.0000 -183.01524 -175.32577 7.68947 2.74223 -174.99834 923.69335
|
|
1660.0000 -183.69832 -175.47488 8.22344 2.67973 -176.11978 907.51831
|
|
1665.0000 -182.11651 -173.65362 8.46288 2.74034 -175.03226 881.26932
|
|
1670.0000 -183.80834 -176.31143 7.49691 2.75200 -174.82315 919.98394
|
|
1675.0000 -184.00797 -175.25698 8.75099 2.75258 -174.81268 931.82196
|
|
1680.0000 -182.81491 -173.10362 9.71130 2.77401 -174.42810 947.10999
|
|
1685.0000 -183.35940 -174.94438 8.41502 2.76792 -174.53740 936.35896
|
|
1690.0000 -184.79923 -175.58245 9.21678 2.71965 -175.40341 872.77167
|
|
1695.0000 -183.93861 -174.29312 9.64549 2.74236 -174.99605 920.82963
|
|
1700.0000 -181.83280 -172.94808 8.88472 2.79347 -174.07891 956.99509
|
|
1705.0000 -182.11198 -170.59984 11.51214 2.93440 -171.55035 1042.68098
|
|
1710.0000 -183.14655 -172.89909 10.24746 2.91264 -171.94074 1024.83762
|
|
1715.0000 -182.62975 -172.32144 10.30831 2.89850 -172.19455 1031.91865
|
|
1720.0000 -183.64317 -173.73621 9.90696 2.86163 -172.85609 995.07146
|
|
1725.0000 -183.79146 -172.60340 11.18806 2.81110 -173.76267 967.30684
|
|
1730.0000 -184.30475 -174.72531 9.57944 2.81425 -173.70621 966.76715
|
|
1735.0000 -181.94608 -172.00783 9.93825 2.80352 -173.89860 955.97975
|
|
1740.0000 -180.02329 -170.31727 9.70602 2.98914 -170.56830 1062.07524
|
|
1745.0000 -181.73421 -171.89848 9.83572 2.94771 -171.31157 1056.65915
|
|
1750.0000 -182.88124 -173.38748 9.49376 2.89021 -172.34323 1017.73502
|
|
FREEZING PROCESS: loop number 8 T-loop= 959.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 959.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.36788 -1.09510 0.65121
|
|
force_rgl> df(natom) 1.23108 1.46027 0.89985
|
|
1755.0000 -183.59041 -174.47047 9.11995 2.76161 -174.65065 916.24001
|
|
1760.0000 -185.14954 -175.56356 9.58598 2.73189 -175.18381 894.91925
|
|
1765.0000 -183.12714 -174.14206 8.98508 2.82359 -173.53860 951.10086
|
|
1770.0000 -183.99384 -174.48082 9.51302 2.79697 -174.01612 947.47471
|
|
1775.0000 -184.51501 -176.07991 8.43510 2.75439 -174.78011 930.78473
|
|
1780.0000 -183.98127 -173.73955 10.24172 2.76323 -174.62151 924.79191
|
|
1785.0000 -182.18602 -173.19773 8.98829 2.83670 -173.30339 975.29695
|
|
1790.0000 -181.10115 -172.18536 8.91580 2.87757 -172.57010 1029.01615
|
|
1795.0000 -182.31441 -171.15338 11.16103 2.89362 -172.28212 1052.10351
|
|
1800.0000 -184.73494 -173.81859 10.91635 2.84452 -173.16312 1008.67501
|
|
1805.0000 -184.83002 -174.30670 10.52332 2.76918 -174.51484 944.91097
|
|
1810.0000 -183.75165 -173.73063 10.02102 2.73341 -175.15669 914.53742
|
|
1815.0000 -181.59644 -170.75188 10.84456 2.86692 -172.76107 985.04663
|
|
1820.0000 -183.90242 -174.82613 9.07629 2.82115 -173.58228 964.28890
|
|
1825.0000 -184.81579 -173.94619 10.86960 2.73675 -175.09675 908.92840
|
|
1830.0000 -183.15660 -174.17376 8.98284 2.78562 -174.21983 935.08517
|
|
1835.0000 -184.89972 -175.44288 9.45683 2.72050 -175.38830 911.06821
|
|
1840.0000 -184.26031 -173.78233 10.47798 2.73322 -175.16003 916.05268
|
|
1845.0000 -182.75636 -174.14208 8.61427 2.81918 -173.61767 951.59338
|
|
1850.0000 -182.57555 -174.39339 8.18217 2.80194 -173.92708 959.21522
|
|
1855.0000 -183.64705 -174.40684 9.24021 2.81284 -173.73141 965.12221
|
|
1860.0000 -183.38254 -172.12783 11.25471 2.81537 -173.68605 951.15984
|
|
1865.0000 -183.00118 -174.29598 8.70520 2.82451 -173.52200 986.87041
|
|
1870.0000 -184.05411 -174.90236 9.15174 2.74593 -174.93196 915.87014
|
|
1875.0000 -183.17258 -173.81698 9.35561 2.78573 -174.21781 944.43240
|
|
1880.0000 -183.59354 -173.06342 10.53012 2.84498 -173.15487 988.47527
|
|
1885.0000 -185.36655 -174.48664 10.87990 2.82768 -173.46511 979.11395
|
|
1890.0000 -181.99943 -173.26513 8.73430 2.84383 -173.17550 985.33407
|
|
1895.0000 -180.36442 -170.54365 9.82077 2.94494 -171.36129 1058.28770
|
|
1900.0000 -184.02029 -174.47594 9.54435 2.91150 -171.96132 993.94579
|
|
1905.0000 -186.53738 -177.55909 8.97829 2.65824 -176.50532 865.25633
|
|
1910.0000 -182.81306 -174.34560 8.46746 2.69661 -175.81682 910.36790
|
|
1915.0000 -182.54840 -172.05792 10.49049 2.83560 -173.32310 979.30471
|
|
1920.0000 -179.20736 -168.86127 10.34609 2.95143 -171.24489 1050.53046
|
|
1925.0000 -182.71602 -172.15938 10.55663 2.98224 -170.69197 1031.32204
|
|
1930.0000 -183.38170 -174.31751 9.06419 2.86558 -172.78521 1009.57568
|
|
1935.0000 -184.10074 -173.76808 10.33266 2.80179 -173.92975 950.25864
|
|
1940.0000 -181.02268 -171.72314 9.29953 2.84755 -173.10873 981.06102
|
|
1945.0000 -182.99774 -171.26728 11.73046 2.90547 -172.06941 1033.99167
|
|
1950.0000 -182.51284 -173.77972 8.73312 2.87629 -172.59295 1021.19180
|
|
1955.0000 -183.86026 -173.57414 10.28611 2.80915 -173.79765 971.92981
|
|
1960.0000 -185.23060 -176.44725 8.78336 2.77068 -174.48782 928.34691
|
|
1965.0000 -184.50849 -174.71809 9.79040 2.70581 -175.65182 882.16174
|
|
1970.0000 -182.06038 -172.81841 9.24198 2.81385 -173.71334 946.11309
|
|
1975.0000 -181.69334 -171.63635 10.05699 2.89272 -172.29818 1041.00059
|
|
1980.0000 -180.96864 -172.94488 8.02376 2.88043 -172.51875 1023.49740
|
|
1985.0000 -181.84298 -171.57901 10.26397 2.94347 -171.38761 1000.18210
|
|
1990.0000 -182.85122 -173.09251 9.75871 2.89494 -172.25847 985.65100
|
|
1995.0000 -180.64371 -171.69152 8.95219 2.84707 -173.11737 994.36943
|
|
2000.0000 -182.69522 -172.64794 10.04728 2.93218 -171.59019 1023.88569
|
|
FREEZING PROCESS: loop number 9 T-loop= 934.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 934.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49515 0.15099 0.30574
|
|
force_rgl> df(natom) 1.59562 3.07748 -1.95012
|
|
2005.0000 -184.00714 -174.09190 9.91524 2.84547 -173.14596 960.25116
|
|
2010.0000 -182.60043 -174.65198 7.94845 2.77884 -174.34156 919.41089
|
|
2015.0000 -184.01359 -175.05587 8.95771 2.73225 -175.17750 889.25305
|
|
2020.0000 -181.89324 -173.51030 8.38294 2.82376 -173.53551 945.15138
|
|
2025.0000 -183.95497 -174.54925 9.40572 2.83727 -173.29314 965.90499
|
|
2030.0000 -183.23558 -173.47672 9.75886 2.75515 -174.76663 943.08262
|
|
2035.0000 -182.91928 -174.26806 8.65122 2.80857 -173.80810 964.19107
|
|
2040.0000 -184.51026 -176.17945 8.33080 2.68294 -176.06210 867.03635
|
|
2045.0000 -184.44420 -176.38719 8.05701 2.66721 -176.34445 869.53969
|
|
2050.0000 -184.52973 -174.97742 9.55231 2.70006 -175.75507 889.63837
|
|
2055.0000 -182.87638 -174.21631 8.66007 2.71743 -175.44334 872.17580
|
|
2060.0000 -184.65443 -176.18401 8.47042 2.74623 -174.92652 940.67374
|
|
2065.0000 -186.33095 -177.89122 8.43973 2.64391 -176.76251 866.52431
|
|
2070.0000 -185.57771 -176.52647 9.05124 2.66891 -176.31393 874.54535
|
|
2075.0000 -184.70791 -176.09924 8.60867 2.63080 -176.99763 858.20649
|
|
2080.0000 -184.73160 -172.90950 11.82210 2.75637 -174.74459 923.86263
|
|
2085.0000 -183.34884 -171.46693 11.88191 2.85812 -172.91905 1002.53569
|
|
2090.0000 -184.14530 -173.60100 10.54430 2.86698 -172.76013 977.79310
|
|
2095.0000 -184.08922 -174.85639 9.23283 2.79521 -174.04785 948.48480
|
|
2100.0000 -183.92427 -175.94297 7.98130 2.71949 -175.40639 886.14746
|
|
2105.0000 -184.06327 -173.83408 10.22919 2.67363 -176.22919 873.32127
|
|
2110.0000 -185.21452 -175.82504 9.38948 2.76731 -174.54832 971.03921
|
|
2115.0000 -185.02889 -175.46688 9.56201 2.70612 -175.64624 901.30413
|
|
2120.0000 -185.48081 -176.88378 8.59703 2.69772 -175.79699 894.77536
|
|
2125.0000 -185.70001 -177.77043 7.92958 2.61443 -177.29130 826.64714
|
|
2130.0000 -185.57237 -176.66159 8.91078 2.63129 -176.98883 860.44073
|
|
2135.0000 -184.76009 -176.82429 7.93580 2.62516 -177.09891 844.51422
|
|
2140.0000 -185.01396 -176.55221 8.46174 2.64969 -176.65874 867.71106
|
|
2145.0000 -183.21843 -174.59141 8.62702 2.67705 -176.16791 856.12649
|
|
2150.0000 -184.13510 -174.21124 9.92386 2.78210 -174.28308 942.82183
|
|
2155.0000 -183.96021 -173.94693 10.01328 2.79935 -173.97343 960.45846
|
|
2160.0000 -184.49915 -173.52328 10.97587 2.84011 -173.24216 976.99169
|
|
2165.0000 -183.97182 -174.72639 9.24543 2.80672 -173.84118 963.82964
|
|
2170.0000 -183.98487 -176.06707 7.91781 2.70108 -175.73673 905.95221
|
|
2175.0000 -184.46441 -176.50816 7.95625 2.62143 -177.16575 839.54532
|
|
2180.0000 -183.34574 -175.11512 8.23062 2.69345 -175.87353 889.78758
|
|
2185.0000 -183.02403 -173.83887 9.18516 2.71739 -175.44398 928.52398
|
|
2190.0000 -182.70548 -172.77929 9.92619 2.87644 -172.59030 1005.31143
|
|
2195.0000 -183.84989 -174.87190 8.97799 2.84557 -173.14422 1005.96873
|
|
2200.0000 -184.92230 -175.82133 9.10097 2.75688 -174.73557 934.93129
|
|
2205.0000 -185.12955 -174.60498 10.52457 2.75757 -174.72311 917.25537
|
|
2210.0000 -181.80766 -172.79967 9.00799 2.82450 -173.52223 991.70355
|
|
2215.0000 -182.74554 -173.51600 9.22953 2.88813 -172.38050 1028.56715
|
|
2220.0000 -183.79758 -175.59146 8.20612 2.75335 -174.79882 953.98999
|
|
2225.0000 -184.03561 -174.10862 9.92699 2.78322 -174.26284 941.34789
|
|
2230.0000 -183.92687 -175.32979 8.59708 2.76450 -174.59874 938.09222
|
|
2235.0000 -184.53548 -175.22632 9.30916 2.74295 -174.98543 935.27494
|
|
2240.0000 -184.12411 -175.52941 8.59471 2.74301 -174.98439 902.85058
|
|
2245.0000 -181.94452 -172.97260 8.97192 2.76958 -174.50761 945.38319
|
|
2250.0000 -182.15621 -174.17222 7.98399 2.81770 -173.64417 980.90030
|
|
FREEZING PROCESS: loop number 10 T-loop= 909.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.39896 1.77028 -3.24103
|
|
force_rgl> df(natom) 3.72291 -3.91719 4.09948
|
|
2255.0000 -184.46394 -175.31117 9.15276 2.78087 -174.30505 940.60238
|
|
2260.0000 -184.72542 -176.50295 8.22247 2.68195 -176.08000 891.39784
|
|
2265.0000 -185.49913 -178.85634 6.64279 2.61444 -177.29113 820.64498
|
|
2270.0000 -184.21727 -175.33197 8.88530 2.64385 -176.76343 843.00740
|
|
2275.0000 -185.50648 -176.48243 9.02405 2.67530 -176.19915 880.65454
|
|
2280.0000 -183.12146 -172.63587 10.48559 2.78845 -174.16900 960.49712
|
|
2285.0000 -183.86097 -175.11946 8.74151 2.80101 -173.94372 949.43265
|
|
2290.0000 -183.76827 -175.10824 8.66003 2.76445 -174.59960 919.22097
|
|
2295.0000 -183.96733 -174.47993 9.48739 2.77858 -174.34618 951.24413
|
|
2300.0000 -182.62977 -172.95370 9.67607 2.79942 -173.97229 922.88331
|
|
2305.0000 -182.99781 -173.02542 9.97239 2.83089 -173.40758 971.47710
|
|
2310.0000 -185.35656 -177.88610 7.47046 2.72891 -175.23734 909.94972
|
|
2315.0000 -183.60865 -173.65686 9.95179 2.70074 -175.74272 873.41098
|
|
2320.0000 -181.65069 -173.82828 7.82242 2.80845 -173.81030 975.42114
|
|
2325.0000 -182.58447 -173.63901 8.94546 2.78909 -174.15754 936.90359
|
|
2330.0000 -183.53321 -173.48432 10.04888 2.81259 -173.73591 951.40129
|
|
2335.0000 -183.78778 -174.20752 9.58026 2.83580 -173.31948 973.58519
|
|
2340.0000 -184.80201 -177.29511 7.50690 2.71240 -175.53365 875.16527
|
|
2345.0000 -186.61090 -178.28043 8.33046 2.59676 -177.60845 821.22689
|
|
2350.0000 -186.90810 -177.49851 9.40958 2.58311 -177.85333 808.77374
|
|
2355.0000 -183.79414 -174.17801 9.61613 2.68778 -175.97528 899.99079
|
|
2360.0000 -184.54228 -175.92308 8.61920 2.74759 -174.90211 944.86039
|
|
2365.0000 -182.79940 -173.77204 9.02736 2.76389 -174.60966 931.75358
|
|
2370.0000 -183.78543 -175.53382 8.25161 2.75071 -174.84622 950.97683
|
|
2375.0000 -183.94728 -174.56169 9.38559 2.72195 -175.36219 890.57302
|
|
2380.0000 -184.08335 -174.42857 9.65478 2.75405 -174.78622 912.63354
|
|
2385.0000 -184.11559 -174.96116 9.15443 2.78271 -174.27203 967.79903
|
|
2390.0000 -184.30108 -174.76453 9.53654 2.76546 -174.58161 913.02790
|
|
2395.0000 -184.34422 -176.33079 8.01343 2.71102 -175.55828 900.40928
|
|
2400.0000 -184.84083 -176.14261 8.69822 2.66871 -176.31741 873.94015
|
|
2405.0000 -185.28535 -177.50775 7.77760 2.67371 -176.22779 865.03943
|
|
2410.0000 -186.99654 -179.47112 7.52542 2.55395 -178.37644 800.81117
|
|
2415.0000 -186.45055 -177.18172 9.26884 2.53745 -178.67258 802.71242
|
|
2420.0000 -183.89827 -175.40155 8.49671 2.71118 -175.55550 908.17034
|
|
2425.0000 -184.76971 -175.10693 9.66278 2.69032 -175.92980 868.10450
|
|
2430.0000 -181.75976 -173.10360 8.65616 2.77447 -174.41987 959.49266
|
|
2435.0000 -185.06879 -176.10181 8.96698 2.74866 -174.88297 895.35029
|
|
2440.0000 -183.62550 -175.23266 8.39285 2.72345 -175.33527 899.04246
|
|
2445.0000 -185.50035 -178.47399 7.02636 2.68709 -175.98767 896.97679
|
|
2450.0000 -184.50090 -176.49328 8.00762 2.60129 -177.52715 837.41589
|
|
2455.0000 -182.36093 -173.59130 8.76963 2.72054 -175.38755 891.93793
|
|
2460.0000 -182.40983 -173.24466 9.16517 2.81144 -173.75656 929.07870
|
|
2465.0000 -183.21582 -173.65504 9.56078 2.81204 -173.74589 944.46237
|
|
2470.0000 -185.60436 -175.58551 10.01885 2.73907 -175.05498 920.68424
|
|
2475.0000 -183.98493 -175.14311 8.84182 2.69946 -175.76566 884.80725
|
|
2480.0000 -184.91897 -175.42307 9.49590 2.71648 -175.46039 905.56392
|
|
2485.0000 -184.98044 -176.64197 8.33847 2.69541 -175.83843 885.66902
|
|
2490.0000 -183.16529 -174.79795 8.36735 2.69697 -175.81043 850.74574
|
|
2495.0000 -183.96744 -174.29455 9.67289 2.72695 -175.27259 898.47207
|
|
2500.0000 -185.70198 -176.63797 9.06401 2.73417 -175.14301 913.06931
|
|
FREEZING PROCESS: loop number 11 T-loop= 884.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 884.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.55184 -2.64796 2.36361
|
|
force_rgl> df(natom) -0.90036 -2.22966 1.90481
|
|
2505.0000 -185.04190 -176.88127 8.16063 2.64604 -176.72414 853.73797
|
|
2510.0000 -185.61744 -177.64194 7.97550 2.62065 -177.17985 832.67403
|
|
2515.0000 -184.29949 -177.32000 6.97949 2.63358 -176.94777 829.70969
|
|
2520.0000 -183.13606 -175.00882 8.12724 2.66413 -176.39957 852.86130
|
|
2525.0000 -183.28943 -174.20813 9.08130 2.74322 -174.98059 903.68958
|
|
2530.0000 -184.35333 -175.25791 9.09542 2.80550 -173.86310 975.11982
|
|
2535.0000 -182.83085 -174.86695 7.96390 2.70217 -175.71707 893.90280
|
|
2540.0000 -185.03094 -176.48291 8.54803 2.72437 -175.31879 891.25335
|
|
2545.0000 -183.38368 -174.87326 8.51041 2.66855 -176.32030 844.25032
|
|
2550.0000 -184.47464 -174.70046 9.77418 2.77142 -174.47461 913.32202
|
|
2555.0000 -185.62195 -177.64612 7.97583 2.66542 -176.37649 881.26118
|
|
2560.0000 -185.30531 -176.18405 9.12125 2.65273 -176.60417 864.92450
|
|
2565.0000 -183.88936 -175.65674 8.23262 2.72504 -175.30682 923.09709
|
|
2570.0000 -186.12078 -177.62706 8.49372 2.64877 -176.67516 866.19484
|
|
2575.0000 -185.95831 -177.96337 7.99495 2.55457 -178.36531 803.24324
|
|
2580.0000 -185.00529 -175.09165 9.91364 2.63915 -176.84786 871.36018
|
|
2585.0000 -185.31775 -173.22863 12.08912 2.79385 -174.07221 965.83501
|
|
2590.0000 -183.30266 -174.95372 8.34894 2.76927 -174.51320 931.72400
|
|
2595.0000 -184.00439 -173.68248 10.32191 2.75400 -174.78726 924.57763
|
|
2600.0000 -184.92961 -174.77542 10.15419 2.79913 -173.97749 962.01827
|
|
2605.0000 -182.36967 -174.61382 7.75585 2.80517 -173.86914 961.64738
|
|
2610.0000 -184.02395 -175.92502 8.09893 2.71386 -175.50746 881.06114
|
|
2615.0000 -185.79972 -179.64889 6.15083 2.58987 -177.73212 801.54298
|
|
2620.0000 -185.17071 -176.85062 8.32009 2.67738 -176.16191 887.94881
|
|
2625.0000 -184.23328 -175.18902 9.04426 2.69783 -175.79502 874.58429
|
|
2630.0000 -184.19031 -174.61435 9.57596 2.75913 -174.69521 937.16399
|
|
2635.0000 -183.80610 -174.55391 9.25219 2.77986 -174.32323 946.90096
|
|
2640.0000 -183.98987 -174.74870 9.24116 2.77435 -174.42208 942.56172
|
|
2645.0000 -183.20168 -173.90777 9.29392 2.73126 -175.19512 898.72291
|
|
2650.0000 -184.23375 -174.63603 9.59772 2.77350 -174.43733 914.48042
|
|
2655.0000 -183.77301 -175.52849 8.24452 2.76283 -174.62872 916.42394
|
|
2660.0000 -185.51551 -175.77943 9.73608 2.72611 -175.28764 901.95251
|
|
2665.0000 -183.66666 -176.39014 7.27651 2.66195 -176.43874 852.62245
|
|
2670.0000 -185.62979 -176.77067 8.85913 2.67515 -176.20201 894.95839
|
|
2675.0000 -184.73559 -177.17508 7.56051 2.66420 -176.39844 875.41499
|
|
2680.0000 -185.12180 -177.42066 7.70115 2.62917 -177.02682 862.53734
|
|
2685.0000 -186.19277 -178.24537 7.94739 2.60217 -177.51140 852.95337
|
|
2690.0000 -184.06500 -176.14865 7.91635 2.62484 -177.10457 835.26587
|
|
2695.0000 -183.15361 -174.09342 9.06019 2.72431 -175.31980 909.89831
|
|
2700.0000 -184.20767 -175.35624 8.85143 2.70747 -175.62195 894.97999
|
|
2705.0000 -184.90640 -176.90032 8.00608 2.66406 -176.40096 867.78832
|
|
2710.0000 -184.85673 -176.47490 8.38184 2.59281 -177.67931 838.95729
|
|
2715.0000 -183.61411 -176.17202 7.44209 2.62443 -177.11191 861.80616
|
|
2720.0000 -183.93785 -176.37330 7.56456 2.62138 -177.16663 829.13413
|
|
2725.0000 -183.26468 -175.42569 7.83899 2.70081 -175.74146 904.17813
|
|
2730.0000 -185.30335 -176.42212 8.88123 2.65943 -176.48399 878.51319
|
|
2735.0000 -186.24093 -177.14536 9.09557 2.62969 -177.01761 852.77490
|
|
2740.0000 -183.99348 -176.13758 7.85590 2.63022 -177.00802 880.10368
|
|
2745.0000 -185.26105 -176.82965 8.43141 2.65545 -176.55532 852.45040
|
|
2750.0000 -183.95870 -175.81144 8.14727 2.68798 -175.97165 883.06684
|
|
FREEZING PROCESS: loop number 12 T-loop= 859.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 859.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.68151 1.97024 0.40105
|
|
force_rgl> df(natom) 2.05363 3.67724 1.14448
|
|
2755.0000 -185.29117 -177.32948 7.96169 2.64546 -176.73454 845.03676
|
|
2760.0000 -185.41577 -177.80319 7.61258 2.61311 -177.31502 836.89312
|
|
2765.0000 -185.78535 -177.33575 8.44960 2.58336 -177.84890 798.10567
|
|
2770.0000 -184.77375 -175.96353 8.81022 2.63017 -177.00895 856.05140
|
|
2775.0000 -186.07477 -176.71059 9.36418 2.67150 -176.26734 862.92445
|
|
2780.0000 -185.28438 -177.66677 7.61761 2.67381 -176.22603 853.20791
|
|
2785.0000 -183.91966 -175.35027 8.56940 2.64783 -176.69207 845.52251
|
|
2790.0000 -185.95029 -178.02840 7.92189 2.63767 -176.87433 837.44143
|
|
2795.0000 -186.24233 -178.09599 8.14634 2.63557 -176.91198 848.89817
|
|
2800.0000 -185.32052 -176.43350 8.88702 2.63491 -176.92397 865.16555
|
|
2805.0000 -184.54677 -177.22025 7.32652 2.62916 -177.02711 844.02912
|
|
2810.0000 -185.63968 -177.72900 7.91068 2.62997 -177.01259 824.68921
|
|
2815.0000 -182.82845 -174.69268 8.13577 2.66320 -176.41635 857.00610
|
|
2820.0000 -185.04632 -176.39102 8.65530 2.68143 -176.08920 864.51381
|
|
2825.0000 -183.33743 -173.22272 10.11472 2.70254 -175.71042 862.04785
|
|
2830.0000 -182.79879 -173.36024 9.43855 2.81909 -173.61926 947.91386
|
|
2835.0000 -184.33242 -174.86954 9.46288 2.77104 -174.48149 920.26145
|
|
2840.0000 -185.86866 -176.75748 9.11118 2.72062 -175.38601 912.61911
|
|
2845.0000 -184.62844 -177.43955 7.18889 2.61545 -177.27299 836.94496
|
|
2850.0000 -185.25051 -176.63537 8.61514 2.63170 -176.98157 843.67749
|
|
2855.0000 -185.34541 -176.72911 8.61630 2.67923 -176.12875 871.65253
|
|
2860.0000 -185.44770 -177.74718 7.70053 2.66741 -176.34083 870.61618
|
|
2865.0000 -187.76642 -180.07453 7.69189 2.51918 -179.00038 774.32914
|
|
2870.0000 -186.76491 -178.82630 7.93862 2.49125 -179.50148 750.37899
|
|
2875.0000 -184.39855 -177.27598 7.12257 2.57189 -178.05459 793.44835
|
|
2880.0000 -186.36118 -177.97206 8.38912 2.61379 -177.30290 815.31164
|
|
2885.0000 -185.04800 -176.65848 8.38952 2.62718 -177.06262 871.74418
|
|
2890.0000 -184.50790 -176.62638 7.88153 2.62452 -177.11039 829.02898
|
|
2895.0000 -183.76400 -175.92547 7.83853 2.67719 -176.16526 864.41251
|
|
2900.0000 -183.71307 -176.36129 7.35178 2.68708 -175.98783 847.58193
|
|
2905.0000 -184.46516 -175.87330 8.59186 2.63275 -176.96272 831.06982
|
|
2910.0000 -185.69327 -177.27065 8.42262 2.65146 -176.62703 863.91137
|
|
2915.0000 -186.40282 -176.82549 9.57733 2.61690 -177.24702 832.42966
|
|
2920.0000 -184.27039 -176.37942 7.89096 2.64648 -176.71635 850.31659
|
|
2925.0000 -185.71736 -177.02898 8.68838 2.67022 -176.29036 875.47231
|
|
2930.0000 -183.98825 -176.33781 7.65044 2.65429 -176.57624 860.67508
|
|
2935.0000 -185.41460 -177.75594 7.65865 2.55880 -178.28946 798.92018
|
|
2940.0000 -185.13718 -176.55374 8.58344 2.61999 -177.19156 832.47828
|
|
2945.0000 -184.91793 -176.11952 8.79841 2.69339 -175.87468 882.17492
|
|
2950.0000 -185.58419 -177.80160 7.78259 2.59476 -177.64432 840.65131
|
|
2955.0000 -182.48804 -174.81594 7.67210 2.67004 -176.29364 834.30816
|
|
2960.0000 -182.40131 -173.88513 8.51618 2.75676 -174.73768 909.99575
|
|
2965.0000 -185.93472 -175.71904 10.21568 2.73167 -175.18781 910.40000
|
|
2970.0000 -183.06232 -173.85063 9.21169 2.82104 -173.58432 968.00851
|
|
2975.0000 -183.62268 -175.41155 8.21113 2.75077 -174.84512 945.58615
|
|
2980.0000 -183.09476 -175.26854 7.82622 2.66931 -176.30664 837.56114
|
|
2985.0000 -182.97285 -174.11272 8.86013 2.77468 -174.41606 925.76814
|
|
2990.0000 -183.88018 -173.99247 9.88770 2.78248 -174.27617 950.40312
|
|
2995.0000 -184.62633 -175.19746 9.42887 2.74639 -174.92380 902.90256
|
|
3000.0000 -186.64936 -177.15595 9.49341 2.67880 -176.13646 885.68412
|
|
FREEZING PROCESS: loop number 13 T-loop= 834.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 834.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.00299 -1.48826 -4.94510
|
|
force_rgl> df(natom) 1.33654 -2.16740 -2.44571
|
|
3005.0000 -183.90733 -175.93945 7.96788 2.61717 -177.24221 819.68655
|
|
3010.0000 -185.25439 -177.32850 7.92589 2.64280 -176.78235 863.06514
|
|
3015.0000 -184.09377 -175.98829 8.10548 2.61337 -177.31042 841.50535
|
|
3020.0000 -186.44281 -178.53757 7.90524 2.65725 -176.52303 858.38576
|
|
3025.0000 -185.26163 -176.41174 8.84989 2.56675 -178.14685 786.05740
|
|
3030.0000 -184.49348 -174.65349 9.83999 2.72797 -175.25423 904.63791
|
|
3035.0000 -185.33322 -175.99049 9.34273 2.72077 -175.38338 902.56837
|
|
3040.0000 -185.68311 -176.56641 9.11669 2.65584 -176.54842 849.60101
|
|
3045.0000 -185.85777 -176.97927 8.87850 2.63205 -176.97520 847.34508
|
|
3050.0000 -184.79856 -176.69107 8.10749 2.58965 -177.73604 814.31713
|
|
3055.0000 -184.61931 -175.68685 8.93246 2.66762 -176.33709 864.11518
|
|
3060.0000 -184.32515 -176.34356 7.98158 2.65264 -176.60575 918.87817
|
|
3065.0000 -184.50350 -177.07115 7.43236 2.67257 -176.24829 905.99285
|
|
3070.0000 -183.87775 -175.09196 8.78579 2.66091 -176.45751 869.10872
|
|
3075.0000 -181.84749 -171.89845 9.94904 2.85765 -172.92750 987.58499
|
|
3080.0000 -184.03511 -175.19297 8.84214 2.76437 -174.60118 901.95776
|
|
3085.0000 -185.15453 -175.31957 9.83495 2.64395 -176.76176 856.15930
|
|
3090.0000 -184.07732 -175.58717 8.49015 2.73541 -175.12078 909.19510
|
|
3095.0000 -185.03907 -176.35703 8.68204 2.68956 -175.94338 855.86077
|
|
3100.0000 -185.26785 -177.91536 7.35249 2.63784 -176.87130 827.02879
|
|
3105.0000 -186.31409 -177.32091 8.99319 2.60803 -177.40624 804.49213
|
|
3110.0000 -184.99394 -176.90179 8.09215 2.65025 -176.64866 832.86061
|
|
3115.0000 -187.55457 -179.36070 8.19387 2.57811 -177.94296 825.56126
|
|
3120.0000 -185.94917 -180.35607 5.59310 2.49584 -179.41921 767.90814
|
|
3125.0000 -185.03965 -176.09043 8.94922 2.59443 -177.65021 816.82283
|
|
3130.0000 -186.71520 -178.40017 8.31504 2.58229 -177.86799 832.20012
|
|
3135.0000 -185.28110 -177.70877 7.57234 2.57302 -178.03439 804.17989
|
|
3140.0000 -185.07730 -175.86762 9.20968 2.64237 -176.79001 863.44341
|
|
3145.0000 -186.05159 -175.80035 10.25124 2.69599 -175.82799 903.69162
|
|
3150.0000 -186.66537 -178.11463 8.55073 2.59987 -177.55264 835.71656
|
|
3155.0000 -186.11588 -177.24962 8.86626 2.57204 -178.05187 802.97064
|
|
3160.0000 -184.94932 -177.38649 7.56284 2.53328 -178.74735 785.79340
|
|
3165.0000 -184.00787 -176.61681 7.39106 2.65035 -176.64682 847.70974
|
|
3170.0000 -184.19595 -174.94895 9.24700 2.69979 -175.75981 891.36122
|
|
3175.0000 -184.09989 -175.00039 9.09950 2.73190 -175.18370 902.39257
|
|
3180.0000 -186.81926 -175.96815 10.85111 2.74723 -174.90869 917.06585
|
|
3185.0000 -185.47501 -176.33500 9.14001 2.66317 -176.41688 862.66835
|
|
3190.0000 -184.67256 -176.74835 7.92421 2.69487 -175.84807 870.34725
|
|
3195.0000 -185.35560 -176.46826 8.88733 2.62751 -177.05667 823.30076
|
|
3200.0000 -185.59227 -176.55554 9.03673 2.62820 -177.04423 815.40776
|
|
3205.0000 -184.72249 -175.80200 8.92049 2.66899 -176.31241 868.50739
|
|
3210.0000 -184.84703 -176.36738 8.47965 2.73251 -175.17276 881.62462
|
|
3215.0000 -185.08289 -176.86108 8.22181 2.63885 -176.85330 848.69419
|
|
3220.0000 -185.76265 -178.10307 7.65958 2.58345 -177.84721 806.58662
|
|
3225.0000 -184.52082 -175.72348 8.79734 2.66099 -176.45593 875.35153
|
|
3230.0000 -183.67208 -174.86116 8.81092 2.74135 -175.01406 889.19081
|
|
3235.0000 -185.04903 -176.55706 8.49197 2.65660 -176.53479 869.33171
|
|
3240.0000 -183.76132 -174.48159 9.27972 2.71257 -175.53052 906.69390
|
|
3245.0000 -183.82879 -174.66430 9.16448 2.75269 -174.81071 930.29193
|
|
3250.0000 -184.85776 -176.22581 8.63195 2.73714 -175.08960 901.72168
|
|
FREEZING PROCESS: loop number 14 T-loop= 809.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.56824 1.87998 -1.82322
|
|
force_rgl> df(natom) -4.12196 5.05437 4.03853
|
|
3255.0000 -185.70874 -177.21514 8.49360 2.71170 -175.54610 885.36748
|
|
3260.0000 -185.06821 -177.66184 7.40637 2.58693 -177.78472 826.96076
|
|
3265.0000 -186.31366 -178.77685 7.53682 2.55547 -178.34931 793.86104
|
|
3270.0000 -185.91227 -178.99538 6.91689 2.55493 -178.35892 804.30544
|
|
3275.0000 -184.43518 -175.94590 8.48928 2.59106 -177.71075 834.17466
|
|
3280.0000 -184.64737 -177.37778 7.26959 2.66219 -176.43443 882.10841
|
|
3285.0000 -186.55784 -179.36192 7.19592 2.58111 -177.88912 812.31577
|
|
3290.0000 -186.99373 -179.10094 7.89279 2.49821 -179.37662 750.12297
|
|
3295.0000 -187.14759 -178.40461 8.74298 2.52627 -178.87310 790.10618
|
|
3300.0000 -185.19632 -177.58192 7.61441 2.57942 -177.91959 814.46789
|
|
3305.0000 -184.28607 -177.56044 6.72564 2.57554 -177.98917 810.10063
|
|
3310.0000 -185.60174 -176.82374 8.77799 2.59195 -177.69470 819.57142
|
|
3315.0000 -185.01074 -177.27180 7.73894 2.64205 -176.79583 851.67544
|
|
3320.0000 -184.94642 -177.89372 7.05270 2.57187 -178.05491 790.28221
|
|
3325.0000 -185.14394 -177.44278 7.70116 2.58740 -177.77637 829.99614
|
|
3330.0000 -186.15688 -177.77314 8.38374 2.63715 -176.88366 846.69170
|
|
3335.0000 -186.12065 -177.51236 8.60829 2.58200 -177.87333 827.99856
|
|
3340.0000 -186.98156 -177.76165 9.21991 2.63534 -176.91616 829.51358
|
|
3345.0000 -186.07514 -178.86683 7.20832 2.53297 -178.75293 785.07497
|
|
3350.0000 -186.12917 -178.57388 7.55529 2.54384 -178.55787 786.51465
|
|
3355.0000 -185.20537 -177.16757 8.03780 2.58150 -177.88213 814.71014
|
|
3360.0000 -185.61254 -177.29777 8.31476 2.60001 -177.55013 818.50491
|
|
3365.0000 -183.81005 -175.02764 8.78241 2.66764 -176.33669 866.86905
|
|
3370.0000 -184.23474 -177.12256 7.11218 2.66001 -176.47364 861.38942
|
|
3375.0000 -186.44975 -178.56756 7.88219 2.65103 -176.63475 872.40112
|
|
3380.0000 -185.38212 -178.20426 7.17786 2.58969 -177.73534 846.60729
|
|
3385.0000 -187.16218 -179.13090 8.03128 2.55000 -178.44747 793.45247
|
|
3390.0000 -185.89276 -178.42891 7.46385 2.55766 -178.31000 810.68506
|
|
3395.0000 -187.65685 -179.21508 8.44176 2.53793 -178.66393 805.84039
|
|
3400.0000 -187.50187 -180.46446 7.03742 2.47455 -179.80118 762.92128
|
|
3405.0000 -186.76141 -179.65174 7.10967 2.46204 -180.02562 725.70913
|
|
3410.0000 -186.58818 -178.75157 7.83661 2.46419 -179.98703 744.52011
|
|
3415.0000 -185.42682 -177.79893 7.62789 2.55142 -178.42196 798.96897
|
|
3420.0000 -186.71925 -178.78650 7.93276 2.53277 -178.75661 789.60391
|
|
3425.0000 -186.69063 -180.18635 6.50429 2.47810 -179.73752 727.22831
|
|
3430.0000 -187.21357 -179.88533 7.32824 2.49010 -179.52204 754.40689
|
|
3435.0000 -186.57858 -179.01419 7.56439 2.52296 -178.93255 773.48156
|
|
3440.0000 -183.64761 -176.13843 7.50918 2.59179 -177.69755 836.10542
|
|
3445.0000 -185.38532 -176.68045 8.70487 2.67161 -176.26540 847.87930
|
|
3450.0000 -184.70079 -176.66362 8.03718 2.63900 -176.85054 842.73910
|
|
3455.0000 -186.44283 -178.39166 8.05116 2.59282 -177.67919 825.86339
|
|
3460.0000 -185.81776 -177.60464 8.21312 2.53700 -178.68055 804.87683
|
|
3465.0000 -185.30817 -177.00436 8.30381 2.65523 -176.55936 880.58386
|
|
3470.0000 -186.32836 -178.79705 7.53131 2.56641 -178.15290 799.65563
|
|
3475.0000 -183.49816 -175.24001 8.25815 2.58978 -177.73369 820.73598
|
|
3480.0000 -185.35738 -176.94015 8.41723 2.65184 -176.62013 859.01357
|
|
3485.0000 -184.79220 -178.36459 6.42761 2.59432 -177.65214 846.59970
|
|
3490.0000 -186.84084 -179.39627 7.44457 2.54569 -178.52477 785.42422
|
|
3495.0000 -186.63145 -177.16224 9.46921 2.56406 -178.19510 804.07780
|
|
3500.0000 -185.53782 -176.99961 8.53821 2.58486 -177.82201 839.04837
|
|
FREEZING PROCESS: loop number 15 T-loop= 784.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 784.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30349 -2.83233 0.87679
|
|
force_rgl> df(natom) -1.50710 0.24917 3.00571
|
|
3505.0000 -185.18733 -176.18652 9.00081 2.61666 -177.25128 874.18273
|
|
3510.0000 -186.22127 -177.83825 8.38302 2.59614 -177.61948 832.99053
|
|
3515.0000 -187.49523 -179.53044 7.96479 2.52206 -178.94875 762.93096
|
|
3520.0000 -186.97248 -179.81798 7.15450 2.52912 -178.82208 781.81283
|
|
3525.0000 -186.56359 -179.59782 6.96577 2.48367 -179.63744 762.15847
|
|
3530.0000 -186.32334 -178.01709 8.30625 2.50255 -179.29875 754.90513
|
|
3535.0000 -184.46567 -176.04190 8.42378 2.62930 -177.02457 840.28258
|
|
3540.0000 -184.96654 -176.86641 8.10013 2.67992 -176.11630 855.87066
|
|
3545.0000 -183.75290 -177.04412 6.70878 2.64313 -176.77634 802.64489
|
|
3550.0000 -186.53053 -177.56529 8.96524 2.60695 -177.42567 820.63087
|
|
3555.0000 -186.69972 -178.98213 7.71758 2.60020 -177.54661 844.75872
|
|
3560.0000 -185.24043 -177.00131 8.23912 2.56969 -178.09404 792.24973
|
|
3565.0000 -187.17812 -179.61628 7.56183 2.60854 -177.39696 818.31189
|
|
3570.0000 -186.87366 -179.29732 7.57634 2.48479 -179.61738 741.23679
|
|
3575.0000 -187.44757 -180.49920 6.94836 2.45237 -180.19905 735.66681
|
|
3580.0000 -186.91537 -179.79976 7.11561 2.47191 -179.84846 752.94408
|
|
3585.0000 -186.23268 -179.95098 6.28171 2.42739 -180.64723 698.97946
|
|
3590.0000 -186.17012 -178.19681 7.97331 2.49821 -179.37670 774.37856
|
|
3595.0000 -187.47587 -179.69081 7.78507 2.53566 -178.70462 770.85282
|
|
3600.0000 -186.09144 -177.98548 8.10596 2.54791 -178.48490 774.02277
|
|
3605.0000 -187.09095 -179.60758 7.48337 2.53640 -178.69134 791.08311
|
|
3610.0000 -186.76205 -179.51914 7.24291 2.50730 -179.21349 764.15602
|
|
3615.0000 -186.79859 -179.88108 6.91751 2.46877 -179.90483 726.19419
|
|
3620.0000 -186.27371 -177.91597 8.35774 2.52875 -178.82871 771.87156
|
|
3625.0000 -186.61319 -179.00542 7.60777 2.54208 -178.58953 784.53546
|
|
3630.0000 -186.50922 -179.61284 6.89638 2.52836 -178.83559 798.36163
|
|
3635.0000 -188.45932 -181.76917 6.69014 2.47093 -179.86613 738.21434
|
|
3640.0000 -188.26490 -181.62387 6.64102 2.37876 -181.51983 702.24499
|
|
3645.0000 -188.67142 -181.79918 6.87224 2.38048 -181.48891 695.71207
|
|
3650.0000 -187.15137 -180.39143 6.75994 2.42879 -180.62208 739.13530
|
|
3655.0000 -186.72225 -179.27675 7.44550 2.41683 -180.83667 703.22940
|
|
3660.0000 -186.97279 -179.55773 7.41507 2.49485 -179.43686 770.07474
|
|
3665.0000 -186.03204 -178.17208 7.85995 2.52836 -178.83558 793.30336
|
|
3670.0000 -186.43960 -178.61155 7.82804 2.55697 -178.32234 795.29900
|
|
3675.0000 -187.51594 -179.30620 8.20974 2.53985 -178.62950 768.88384
|
|
3680.0000 -186.22052 -178.60711 7.61341 2.51433 -179.08745 771.08224
|
|
3685.0000 -186.60355 -178.28021 8.32335 2.48356 -179.63952 773.87794
|
|
3690.0000 -187.60384 -179.82630 7.77753 2.49008 -179.52253 791.44257
|
|
3695.0000 -185.43666 -177.92840 7.50826 2.55350 -178.38451 805.47811
|
|
3700.0000 -186.05862 -178.74357 7.31505 2.56733 -178.13650 819.87568
|
|
3705.0000 -186.46023 -177.60786 8.85238 2.59396 -177.65869 825.41929
|
|
3710.0000 -185.46556 -178.04058 7.42498 2.53981 -178.63025 792.84018
|
|
3715.0000 -186.12055 -177.76239 8.35816 2.55185 -178.41420 788.02311
|
|
3720.0000 -184.93348 -176.80593 8.12755 2.59320 -177.67230 797.86022
|
|
3725.0000 -186.75993 -178.09588 8.66405 2.64875 -176.67556 883.30778
|
|
3730.0000 -186.16094 -178.41199 7.74895 2.57341 -178.02733 811.11821
|
|
3735.0000 -188.13644 -180.19371 7.94273 2.52720 -178.85647 786.77799
|
|
3740.0000 -188.13194 -181.18582 6.94613 2.42082 -180.76513 702.97988
|
|
3745.0000 -185.38082 -179.14469 6.23614 2.44495 -180.33220 703.79985
|
|
3750.0000 -186.02583 -178.78699 7.23885 2.53049 -178.79745 775.84566
|
|
FREEZING PROCESS: loop number 16 T-loop= 759.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 759.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.05889 0.22408 -2.09395
|
|
force_rgl> df(natom) 0.89117 -2.72046 -0.43300
|
|
3755.0000 -186.70028 -179.23006 7.47022 2.54208 -178.58955 780.49084
|
|
3760.0000 -185.96501 -178.38869 7.57632 2.52354 -178.92220 771.63257
|
|
3765.0000 -186.07302 -178.68873 7.38428 2.55460 -178.36493 792.24002
|
|
3770.0000 -186.71885 -178.00369 8.71516 2.59687 -177.60652 802.85701
|
|
3775.0000 -185.13218 -177.45466 7.67752 2.55579 -178.34355 798.84711
|
|
3780.0000 -187.40796 -180.59139 6.81656 2.54384 -178.55795 794.52256
|
|
3785.0000 -186.24044 -178.79739 7.44305 2.45529 -180.14663 749.32545
|
|
3790.0000 -186.27172 -178.43246 7.83926 2.50987 -179.16749 766.17112
|
|
3795.0000 -186.66527 -178.65863 8.00664 2.47499 -179.79327 741.52155
|
|
3800.0000 -187.85818 -180.54075 7.31743 2.46659 -179.94397 735.25015
|
|
3805.0000 -185.97349 -178.52304 7.45044 2.49827 -179.37552 770.55466
|
|
3810.0000 -187.81812 -180.10587 7.71224 2.49087 -179.50837 772.99742
|
|
3815.0000 -186.37101 -178.84421 7.52680 2.47594 -179.77611 735.89260
|
|
3820.0000 -185.84803 -177.77796 8.07006 2.58300 -177.85537 823.50125
|
|
3825.0000 -186.52999 -178.37671 8.15328 2.57082 -178.07384 808.13268
|
|
3830.0000 -186.23166 -177.81180 8.41986 2.53664 -178.68711 765.23082
|
|
3835.0000 -187.68870 -180.08975 7.59895 2.50934 -179.17687 765.32397
|
|
3840.0000 -189.15793 -180.87610 8.28183 2.45037 -180.23498 736.16642
|
|
3845.0000 -187.45750 -180.31877 7.13873 2.43945 -180.43093 741.21657
|
|
3850.0000 -186.42327 -178.86127 7.56200 2.50725 -179.21434 765.20796
|
|
3855.0000 -186.95608 -180.72857 6.22751 2.44684 -180.29824 732.70960
|
|
3860.0000 -186.00095 -178.61386 7.38709 2.48783 -179.56289 752.97135
|
|
3865.0000 -187.64109 -179.99542 7.64567 2.47177 -179.85098 747.88062
|
|
3870.0000 -188.14785 -181.82860 6.31925 2.40620 -181.02740 712.02836
|
|
3875.0000 -187.18124 -179.82129 7.35995 2.46306 -180.00727 725.49751
|
|
3880.0000 -186.46640 -179.21072 7.25567 2.51628 -179.05236 778.69761
|
|
3885.0000 -186.84411 -179.17470 7.66941 2.47271 -179.83405 731.52652
|
|
3890.0000 -185.59530 -177.41081 8.18449 2.52312 -178.92971 789.98598
|
|
3895.0000 -186.40645 -179.83619 6.57026 2.52499 -178.89615 785.62360
|
|
3900.0000 -187.78191 -180.34167 7.44025 2.47034 -179.87670 753.79482
|
|
3905.0000 -186.76084 -180.55773 6.20311 2.42811 -180.63442 712.46895
|
|
3910.0000 -187.37540 -180.73888 6.63652 2.43391 -180.53033 704.78119
|
|
3915.0000 -186.93656 -180.18977 6.74678 2.46398 -179.99086 746.06457
|
|
3920.0000 -187.53130 -180.09207 7.43923 2.44656 -180.30337 735.40190
|
|
3925.0000 -187.44635 -180.32998 7.11637 2.43926 -180.43428 744.79205
|
|
3930.0000 -187.33779 -180.22639 7.11140 2.45324 -180.18342 749.65823
|
|
3935.0000 -187.10616 -179.18570 7.92045 2.47911 -179.71922 764.52984
|
|
3940.0000 -187.20621 -179.45889 7.74732 2.52077 -178.97187 775.00696
|
|
3945.0000 -184.88881 -176.96071 7.92810 2.56890 -178.10835 796.83855
|
|
3950.0000 -185.95880 -177.90405 8.05475 2.63631 -176.89876 844.79412
|
|
3955.0000 -185.40869 -177.41483 7.99386 2.58389 -177.83933 825.17226
|
|
3960.0000 -186.28874 -179.19585 7.09289 2.56301 -178.21390 823.56218
|
|
3965.0000 -185.67981 -178.13113 7.54868 2.55421 -178.37191 769.04758
|
|
3970.0000 -185.79816 -178.23581 7.56235 2.56155 -178.24021 795.76370
|
|
3975.0000 -186.38718 -179.02684 7.36034 2.50406 -179.27168 778.78646
|
|
3980.0000 -187.52957 -180.30704 7.22253 2.49389 -179.45418 768.97658
|
|
3985.0000 -185.29120 -178.14558 7.14563 2.50509 -179.25313 778.07905
|
|
3990.0000 -185.77222 -178.98538 6.78684 2.57440 -178.00960 816.58460
|
|
3995.0000 -185.64771 -178.12890 7.51881 2.54670 -178.50662 785.36234
|
|
4000.0000 -187.02307 -179.45502 7.56805 2.51353 -179.10182 779.49805
|
|
FREEZING PROCESS: loop number 17 T-loop= 734.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 734.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.94472 -2.72509 -1.42676
|
|
force_rgl> df(natom) 2.81103 -0.55544 -2.50656
|
|
4005.0000 -186.62994 -178.77322 7.85672 2.47132 -179.85913 724.55538
|
|
4010.0000 -188.18520 -180.73964 7.44556 2.45760 -180.10528 727.51124
|
|
4015.0000 -187.73845 -180.21507 7.52339 2.45827 -180.09317 744.10050
|
|
4020.0000 -186.87477 -180.39176 6.48301 2.40172 -181.10779 706.17921
|
|
4025.0000 -186.69556 -179.93594 6.75962 2.45361 -180.17687 732.76709
|
|
4030.0000 -186.80809 -179.33366 7.47443 2.48893 -179.54317 756.59164
|
|
4035.0000 -186.15800 -179.68474 6.47326 2.46370 -179.99582 699.21386
|
|
4040.0000 -187.79499 -179.75042 8.04457 2.52630 -178.87259 770.43170
|
|
4045.0000 -187.88346 -180.75159 7.13187 2.45925 -180.07568 732.99174
|
|
4050.0000 -186.96630 -179.78349 7.18281 2.44320 -180.36366 715.37228
|
|
4055.0000 -187.25657 -179.92944 7.32713 2.46277 -180.01240 742.93342
|
|
4060.0000 -188.37759 -182.15211 6.22549 2.41453 -180.87808 730.05568
|
|
4065.0000 -187.21380 -180.27692 6.93688 2.41793 -180.81694 725.60917
|
|
4070.0000 -188.22740 -181.17675 7.05065 2.41475 -180.87406 740.15572
|
|
4075.0000 -186.66804 -180.05685 6.61119 2.41538 -180.86274 715.44366
|
|
4080.0000 -187.15287 -180.48199 6.67088 2.46996 -179.88357 738.53299
|
|
4085.0000 -186.61494 -179.64708 6.96785 2.45930 -180.07479 728.69130
|
|
4090.0000 -187.09489 -179.52272 7.57217 2.45292 -180.18928 743.23465
|
|
4095.0000 -189.41989 -180.99916 8.42073 2.45136 -180.21716 708.87760
|
|
4100.0000 -186.55138 -179.28657 7.26480 2.45376 -180.17421 745.15600
|
|
4105.0000 -187.73974 -180.07703 7.66271 2.45698 -180.11646 735.85848
|
|
4110.0000 -186.62273 -179.31617 7.30656 2.47678 -179.76104 725.85314
|
|
4115.0000 -187.58454 -180.92901 6.65553 2.44501 -180.33115 739.30658
|
|
4120.0000 -187.84357 -181.04930 6.79428 2.41320 -180.90188 711.37189
|
|
4125.0000 -187.74210 -180.37511 7.36699 2.42151 -180.75270 699.40935
|
|
4130.0000 -188.05641 -180.48708 7.56933 2.42157 -180.75178 701.90608
|
|
4135.0000 -188.09323 -181.17801 6.91522 2.42475 -180.69463 714.51718
|
|
4140.0000 -188.11445 -181.14893 6.96552 2.40356 -181.07477 710.59357
|
|
4145.0000 -187.09670 -180.06041 7.03629 2.42970 -180.60575 706.44290
|
|
4150.0000 -186.69353 -178.04725 8.64628 2.52877 -178.82823 797.93942
|
|
4155.0000 -186.94229 -179.34165 7.60065 2.52230 -178.94445 791.47991
|
|
4160.0000 -186.48964 -180.39994 6.08970 2.48209 -179.66592 743.05831
|
|
4165.0000 -187.75501 -181.14177 6.61324 2.39392 -181.24788 682.87013
|
|
4170.0000 -186.66789 -179.83328 6.83461 2.42252 -180.73465 711.92890
|
|
4175.0000 -187.04804 -180.11301 6.93504 2.45938 -180.07323 735.33804
|
|
4180.0000 -187.90052 -180.27452 7.62600 2.47157 -179.85462 757.70367
|
|
4185.0000 -188.21023 -180.16807 8.04216 2.44633 -180.30743 734.92005
|
|
4190.0000 -187.80301 -180.72873 7.07428 2.44128 -180.39808 721.82154
|
|
4195.0000 -187.09835 -180.87284 6.22551 2.42277 -180.73012 708.66505
|
|
4200.0000 -186.96037 -179.74332 7.21705 2.48255 -179.65762 755.37212
|
|
4205.0000 -187.44451 -179.43219 8.01232 2.48950 -179.53287 764.42472
|
|
4210.0000 -188.19200 -182.29303 5.89897 2.42041 -180.77257 695.31705
|
|
4215.0000 -188.33597 -182.04517 6.29079 2.37606 -181.56819 666.20778
|
|
4220.0000 -188.54015 -180.77437 7.76578 2.34450 -182.13456 658.40716
|
|
4225.0000 -188.92250 -181.09146 7.83104 2.41346 -180.89715 708.51537
|
|
4230.0000 -187.33142 -179.67197 7.65946 2.46680 -179.94024 723.15798
|
|
4235.0000 -186.51566 -180.39243 6.12323 2.45454 -180.16017 717.80648
|
|
4240.0000 -188.34955 -180.93664 7.41291 2.45116 -180.22087 706.46763
|
|
4245.0000 -188.08028 -181.59517 6.48510 2.37706 -181.55038 668.14845
|
|
4250.0000 -188.21314 -181.00186 7.21128 2.41430 -180.88217 718.87976
|
|
FREEZING PROCESS: loop number 18 T-loop= 709.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 709.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.34869 -0.38083 1.43497
|
|
force_rgl> df(natom) -0.78405 -1.99607 1.91805
|
|
4255.0000 -188.48966 -180.52437 7.96530 2.45412 -180.16763 746.98684
|
|
4260.0000 -187.47680 -180.82188 6.65492 2.41543 -180.86180 714.42883
|
|
4265.0000 -188.97320 -181.76277 7.21043 2.39701 -181.19244 694.14355
|
|
4270.0000 -188.30233 -182.24227 6.06006 2.35889 -181.87637 681.21677
|
|
4275.0000 -188.61906 -182.39395 6.22510 2.35954 -181.86468 677.42909
|
|
4280.0000 -188.72464 -182.68945 6.03520 2.32773 -182.43545 648.22648
|
|
4285.0000 -189.56210 -182.85556 6.70654 2.30960 -182.76071 659.48909
|
|
4290.0000 -188.07606 -181.50433 6.57173 2.33766 -182.25719 668.73067
|
|
4295.0000 -188.16639 -181.07309 7.09330 2.43681 -180.47834 708.39947
|
|
4300.0000 -188.91871 -182.10483 6.81389 2.37167 -181.64695 693.06409
|
|
4305.0000 -187.93268 -181.22767 6.70501 2.37157 -181.64884 689.47312
|
|
4310.0000 -186.62036 -179.23108 7.38928 2.44972 -180.24657 728.99629
|
|
4315.0000 -187.53951 -180.81149 6.72802 2.43661 -180.48192 699.59479
|
|
4320.0000 -188.29487 -180.65353 7.64134 2.42949 -180.60964 741.14685
|
|
4325.0000 -188.59986 -182.27484 6.32503 2.35123 -182.01381 676.91431
|
|
4330.0000 -188.71103 -182.03531 6.67571 2.33890 -182.23501 664.93993
|
|
4335.0000 -187.29569 -179.71387 7.58183 2.39655 -181.20070 701.89679
|
|
4340.0000 -187.90836 -180.41176 7.49660 2.42505 -180.68919 706.62979
|
|
4345.0000 -186.86830 -178.92848 7.93982 2.48392 -179.63296 735.12936
|
|
4350.0000 -186.66397 -180.57576 6.08822 2.51257 -179.11887 750.38818
|
|
4355.0000 -187.55357 -181.06002 6.49355 2.41021 -180.95550 699.00088
|
|
4360.0000 -188.45023 -181.42151 7.02873 2.36807 -181.71159 659.27417
|
|
4365.0000 -188.37615 -182.23459 6.14156 2.38418 -181.42251 695.80113
|
|
4370.0000 -189.10482 -183.07627 6.02855 2.35222 -181.99601 650.80267
|
|
4375.0000 -188.87485 -182.21897 6.65588 2.30577 -182.82940 629.97795
|
|
4380.0000 -187.33453 -180.74776 6.58677 2.38085 -181.48233 697.00183
|
|
4385.0000 -187.54004 -180.81397 6.72607 2.39558 -181.21807 684.51649
|
|
4390.0000 -187.19127 -180.90170 6.28957 2.39560 -181.21761 657.71875
|
|
4395.0000 -187.34447 -179.73139 7.61308 2.45008 -180.24022 702.07774
|
|
4400.0000 -187.71745 -180.86346 6.85399 2.45040 -180.23450 733.17311
|
|
4405.0000 -189.04819 -182.22839 6.81981 2.38588 -181.39201 697.89693
|
|
4410.0000 -188.61506 -182.07213 6.54293 2.34678 -182.09362 650.53581
|
|
4415.0000 -188.38039 -181.43985 6.94054 2.34262 -182.16822 654.75770
|
|
4420.0000 -189.09105 -181.50209 7.58896 2.38568 -181.39568 697.67061
|
|
4425.0000 -187.71368 -179.99773 7.71595 2.39769 -181.18011 693.41482
|
|
4430.0000 -187.81681 -180.17796 7.63885 2.44111 -180.40114 714.07385
|
|
4435.0000 -187.18198 -179.64309 7.53889 2.45287 -180.19016 741.33087
|
|
4440.0000 -188.77123 -181.95393 6.81731 2.41471 -180.87485 716.59252
|
|
4445.0000 -187.78622 -181.35570 6.43052 2.39528 -181.22340 693.88683
|
|
4450.0000 -187.50172 -179.51848 7.98324 2.48273 -179.65443 766.13172
|
|
4455.0000 -186.45376 -179.14913 7.30463 2.47368 -179.81671 726.96600
|
|
4460.0000 -187.70734 -180.77203 6.93531 2.44429 -180.34408 710.41249
|
|
4465.0000 -188.84670 -182.44730 6.39940 2.36405 -181.78371 672.55359
|
|
4470.0000 -188.70457 -182.60403 6.10054 2.37055 -181.66720 666.06295
|
|
4475.0000 -188.54015 -182.21894 6.32121 2.31134 -182.72941 635.55809
|
|
4480.0000 -188.37650 -182.28588 6.09062 2.32127 -182.55124 626.82425
|
|
4485.0000 -188.68947 -180.65451 8.03496 2.42242 -180.73654 714.50758
|
|
4490.0000 -188.46617 -181.43284 7.03333 2.40028 -181.13363 703.66170
|
|
4495.0000 -188.15910 -180.75030 7.40880 2.40648 -181.02245 709.51526
|
|
4500.0000 -187.55550 -180.80042 6.75508 2.43025 -180.59591 704.87380
|
|
FREEZING PROCESS: loop number 19 T-loop= 684.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 684.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.84189 4.40270 -1.28815
|
|
force_rgl> df(natom) 1.71137 -3.44946 -0.36700
|
|
4505.0000 -188.94983 -180.23804 8.71179 2.42432 -180.70243 690.37068
|
|
4510.0000 -187.45503 -181.70288 5.75215 2.44545 -180.32318 714.31962
|
|
4515.0000 -188.26535 -181.53360 6.73175 2.41940 -180.79062 706.88021
|
|
4520.0000 -188.53606 -181.47088 7.06518 2.37961 -181.50449 679.25504
|
|
4525.0000 -188.28300 -181.12850 7.15449 2.41443 -180.87983 718.98317
|
|
4530.0000 -188.88197 -181.19709 7.68488 2.38009 -181.49588 668.96936
|
|
4535.0000 -187.60879 -180.52204 7.08675 2.42780 -180.63995 717.24769
|
|
4540.0000 -185.09319 -177.96932 7.12387 2.50995 -179.16601 769.27136
|
|
4545.0000 -188.06190 -179.55971 8.50219 2.56842 -178.11687 813.86897
|
|
4550.0000 -187.40924 -179.42857 7.98067 2.44963 -180.24831 749.19527
|
|
4555.0000 -185.52677 -178.42741 7.09936 2.54992 -178.44887 790.66210
|
|
4560.0000 -186.49810 -180.20946 6.28864 2.51740 -179.03230 768.96381
|
|
4565.0000 -187.09056 -179.57359 7.51697 2.46554 -179.96285 737.45949
|
|
4570.0000 -186.91146 -180.39580 6.51566 2.42883 -180.62142 712.59042
|
|
4575.0000 -187.46481 -180.77606 6.68874 2.42434 -180.70204 680.43271
|
|
4580.0000 -188.31647 -181.37196 6.94451 2.40691 -181.01482 689.90527
|
|
4585.0000 -187.84057 -180.95895 6.88162 2.40566 -181.03725 701.16520
|
|
4590.0000 -187.06937 -180.71879 6.35058 2.41291 -180.90707 694.19146
|
|
4595.0000 -187.40031 -180.94229 6.45801 2.38866 -181.34219 692.09316
|
|
4600.0000 -187.65586 -180.83730 6.81855 2.42767 -180.64231 720.56805
|
|
4605.0000 -188.28822 -181.00209 7.28613 2.40961 -180.96627 705.53465
|
|
4610.0000 -187.49851 -180.76418 6.73433 2.41587 -180.85402 702.14708
|
|
4615.0000 -188.37407 -181.78740 6.58667 2.39871 -181.16192 708.73509
|
|
4620.0000 -189.79043 -182.85327 6.93717 2.33641 -182.27960 651.42257
|
|
4625.0000 -187.26265 -181.50021 5.76244 2.35310 -181.98012 666.52329
|
|
4630.0000 -188.19007 -181.48196 6.70811 2.34890 -182.05548 661.45897
|
|
4635.0000 -188.45568 -181.24442 7.21126 2.32896 -182.41329 665.50097
|
|
4640.0000 -187.61221 -180.82042 6.79178 2.41121 -180.93763 686.66578
|
|
4645.0000 -188.98263 -181.64026 7.34237 2.38675 -181.37640 693.92963
|
|
4650.0000 -189.18939 -183.29371 5.89569 2.33233 -182.35286 648.95092
|
|
4655.0000 -188.25135 -181.58271 6.66864 2.36584 -181.75157 674.24172
|
|
4660.0000 -188.21420 -180.24851 7.96569 2.41419 -180.88418 707.71176
|
|
4665.0000 -187.47869 -181.74300 5.73569 2.43727 -180.47008 710.98506
|
|
4670.0000 -188.22238 -180.94918 7.27320 2.32437 -182.49572 656.02353
|
|
4675.0000 -188.67374 -182.68985 5.98389 2.34909 -182.05207 664.09597
|
|
4680.0000 -187.21696 -180.12692 7.09004 2.40187 -181.10511 713.61060
|
|
4685.0000 -188.75450 -181.46241 7.29208 2.40137 -181.11418 715.67155
|
|
4690.0000 -187.70587 -181.78129 5.92457 2.37296 -181.62387 672.13633
|
|
4695.0000 -188.61603 -181.75785 6.85818 2.35317 -181.97900 674.21781
|
|
4700.0000 -188.66760 -182.36445 6.30315 2.32111 -182.55419 652.41721
|
|
4705.0000 -188.61015 -182.02463 6.58551 2.33257 -182.34856 670.69498
|
|
4710.0000 -189.33012 -183.45939 5.87073 2.29132 -183.08876 611.31367
|
|
4715.0000 -187.37844 -180.05536 7.32308 2.34986 -182.03832 641.52163
|
|
4720.0000 -188.13280 -181.83760 6.29520 2.45867 -180.08604 727.32519
|
|
4725.0000 -187.63300 -180.33569 7.29731 2.36770 -181.71819 683.38797
|
|
4730.0000 -188.47657 -180.99439 7.48218 2.43997 -180.42148 731.16691
|
|
4735.0000 -187.84950 -180.29294 7.55656 2.44693 -180.29668 719.77059
|
|
4740.0000 -189.45936 -181.29580 8.16356 2.41327 -180.90055 714.68774
|
|
4745.0000 -189.60379 -182.64146 6.96233 2.33157 -182.36653 643.10047
|
|
4750.0000 -186.54638 -181.76547 4.78090 2.31154 -182.72583 649.78619
|
|
FREEZING PROCESS: loop number 20 T-loop= 659.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 659.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.07056 0.78798 1.65827
|
|
force_rgl> df(natom) -1.60718 0.28802 -0.54121
|
|
4755.0000 -188.19443 -180.49708 7.69735 2.38836 -181.34759 691.06984
|
|
4760.0000 -187.50594 -181.31574 6.19020 2.43094 -180.58350 716.50108
|
|
4765.0000 -189.46592 -182.20677 7.25915 2.32860 -182.41971 651.31138
|
|
4770.0000 -189.63956 -183.26114 6.37842 2.29074 -183.09907 620.73320
|
|
4775.0000 -188.11170 -181.94869 6.16301 2.32357 -182.51004 643.01513
|
|
4780.0000 -188.71297 -182.13290 6.58007 2.32704 -182.44772 627.39501
|
|
4785.0000 -189.38450 -182.80216 6.58234 2.33330 -182.33542 653.20362
|
|
4790.0000 -189.67393 -183.46315 6.21078 2.26507 -183.55957 605.08171
|
|
4795.0000 -189.06055 -182.47086 6.58969 2.30004 -182.93230 654.39225
|
|
4800.0000 -189.59420 -182.09003 7.50416 2.28781 -183.15164 643.14037
|
|
4805.0000 -188.97092 -182.71411 6.25681 2.36304 -181.80179 682.00592
|
|
4810.0000 -189.98656 -182.94005 7.04650 2.29157 -183.08419 624.25554
|
|
4815.0000 -188.91124 -182.82683 6.08441 2.30020 -182.92933 627.25842
|
|
4820.0000 -189.22194 -182.86191 6.36003 2.25499 -183.74055 589.84830
|
|
4825.0000 -189.63417 -181.59601 8.03816 2.34229 -182.17416 671.36921
|
|
4830.0000 -187.85883 -181.85876 6.00007 2.36017 -181.85335 685.44555
|
|
4835.0000 -188.55475 -182.48890 6.06585 2.34604 -182.10692 636.00101
|
|
4840.0000 -188.42865 -182.50201 5.92664 2.31046 -182.74526 638.20229
|
|
4845.0000 -189.12785 -183.12849 5.99936 2.33618 -182.28375 678.02095
|
|
4850.0000 -189.90419 -183.48822 6.41597 2.25958 -183.65810 620.91704
|
|
4855.0000 -188.99148 -182.53431 6.45716 2.28540 -183.19484 662.59394
|
|
4860.0000 -190.28819 -184.60899 5.67920 2.26638 -183.53613 638.53236
|
|
4865.0000 -188.43487 -181.84760 6.58727 2.30910 -182.76958 634.87480
|
|
4870.0000 -187.81264 -181.85661 5.95603 2.35588 -181.93040 656.56973
|
|
4875.0000 -187.80997 -181.65570 6.15427 2.35071 -182.02311 661.82645
|
|
4880.0000 -188.57187 -181.38284 7.18903 2.39275 -181.26877 683.44614
|
|
4885.0000 -186.49486 -180.13425 6.36061 2.45888 -180.08233 728.48875
|
|
4890.0000 -189.35160 -183.03101 6.32059 2.33826 -182.24642 668.80419
|
|
4895.0000 -188.20227 -181.39090 6.81137 2.32779 -182.43427 647.60560
|
|
4900.0000 -187.29562 -180.71785 6.57777 2.41674 -180.83836 723.92806
|
|
4905.0000 -186.94903 -179.25361 7.69542 2.47274 -179.83358 748.97588
|
|
4910.0000 -188.11796 -181.68022 6.43774 2.41783 -180.81883 686.23545
|
|
4915.0000 -188.14507 -181.40431 6.74076 2.39406 -181.24535 691.03240
|
|
4920.0000 -187.14065 -181.37684 5.76380 2.40574 -181.03573 703.24263
|
|
4925.0000 -188.43269 -182.01105 6.42164 2.35888 -181.87650 662.25159
|
|
4930.0000 -188.63748 -182.60828 6.02920 2.32880 -182.41615 631.15680
|
|
4935.0000 -188.68882 -181.92247 6.76635 2.34859 -182.06111 653.70534
|
|
4940.0000 -188.65252 -181.66792 6.98460 2.37067 -181.66496 653.34418
|
|
4945.0000 -188.71589 -182.48380 6.23209 2.32516 -182.48149 667.51533
|
|
4950.0000 -188.51991 -181.35834 7.16156 2.30619 -182.82186 665.35601
|
|
4955.0000 -187.69029 -182.12892 5.56137 2.40793 -180.99649 703.49930
|
|
4960.0000 -187.79709 -182.11142 5.68567 2.32510 -182.48250 652.01262
|
|
4965.0000 -187.18276 -181.22714 5.95562 2.43219 -180.56113 723.85306
|
|
4970.0000 -186.10235 -179.22548 6.87687 2.43025 -180.59596 715.27421
|
|
4975.0000 -187.97132 -181.34079 6.63052 2.44038 -180.41426 730.12012
|
|
4980.0000 -189.52070 -183.16428 6.35642 2.35137 -182.01120 667.06675
|
|
4985.0000 -189.34602 -182.62635 6.71967 2.27545 -183.37349 612.77774
|
|
4990.0000 -188.71532 -182.54979 6.16554 2.33266 -182.34701 636.75966
|
|
4995.0000 -188.34188 -182.53023 5.81166 2.37353 -181.61356 668.35303
|
|
5000.0000 -189.59192 -183.66250 5.92943 2.29671 -182.99203 611.09124
|
|
FREEZING PROCESS: loop number 21 T-loop= 634.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 634.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46335 0.12388 -1.38476
|
|
force_rgl> df(natom) -3.13280 -1.83101 0.61847
|
|
5005.0000 -189.90808 -183.38993 6.51816 2.30388 -182.86324 632.57892
|
|
5010.0000 -188.16942 -182.60781 5.56161 2.31348 -182.69107 630.92277
|
|
5015.0000 -188.16671 -182.92709 5.23962 2.27188 -183.43748 604.28675
|
|
5020.0000 -190.45718 -184.40785 6.04933 2.27062 -183.46014 597.17352
|
|
5025.0000 -189.90241 -183.66114 6.24127 2.23343 -184.12737 572.37372
|
|
5030.0000 -189.66676 -181.63441 8.03235 2.31674 -182.63265 622.47059
|
|
5035.0000 -189.39010 -182.72320 6.66689 2.33341 -182.33341 658.43513
|
|
5040.0000 -188.31537 -181.75588 6.55949 2.35371 -181.96917 647.48809
|
|
5045.0000 -189.31659 -183.84625 5.47034 2.30995 -182.75438 632.29748
|
|
5050.0000 -187.26848 -182.04619 5.22229 2.28683 -183.16931 610.84202
|
|
5055.0000 -189.27465 -183.99309 5.28156 2.30781 -182.79274 647.85945
|
|
5060.0000 -190.00497 -184.37711 5.62786 2.23786 -184.04785 587.58649
|
|
5065.0000 -189.98693 -183.55031 6.43661 2.21681 -184.42557 553.87989
|
|
5070.0000 -188.73539 -182.82158 5.91381 2.29588 -183.00689 625.98998
|
|
5075.0000 -189.44887 -182.79296 6.65591 2.33899 -182.23342 671.08054
|
|
5080.0000 -189.21870 -183.50063 5.71807 2.30333 -182.87316 645.20143
|
|
5085.0000 -189.85851 -184.83857 5.01995 2.22081 -184.35380 584.19641
|
|
5090.0000 -189.96259 -184.40617 5.55643 2.20965 -184.55393 569.23225
|
|
5095.0000 -188.83203 -183.01103 5.82100 2.26648 -183.53444 616.18573
|
|
5100.0000 -189.19754 -181.99005 7.20749 2.33667 -182.27508 658.42854
|
|
5105.0000 -190.12817 -183.46943 6.65874 2.26861 -183.49608 612.00200
|
|
5110.0000 -188.83251 -182.86735 5.96515 2.25490 -183.74204 603.66587
|
|
5115.0000 -189.34108 -183.88776 5.45332 2.23230 -184.14759 571.29878
|
|
5120.0000 -189.02721 -183.65098 5.37623 2.25088 -183.81428 577.40950
|
|
5125.0000 -188.72336 -181.62188 7.10148 2.32100 -182.55612 658.14609
|
|
5130.0000 -187.97380 -181.52641 6.44739 2.32489 -182.48640 629.62488
|
|
5135.0000 -189.63460 -184.13450 5.50011 2.27649 -183.35468 587.75504
|
|
5140.0000 -189.55837 -183.35043 6.20794 2.22110 -184.34864 557.31198
|
|
5145.0000 -188.73349 -182.52926 6.20422 2.30168 -182.90277 632.43981
|
|
5150.0000 -188.90015 -182.43766 6.46249 2.31271 -182.70494 640.28740
|
|
5155.0000 -189.81499 -183.01379 6.80120 2.32313 -182.51796 636.61119
|
|
5160.0000 -189.25602 -182.30393 6.95209 2.29548 -183.01404 611.42744
|
|
5165.0000 -188.84870 -182.22944 6.61926 2.33687 -182.27148 665.56733
|
|
5170.0000 -188.06484 -181.39355 6.67129 2.36134 -181.83244 674.12555
|
|
5175.0000 -190.02192 -183.43591 6.58601 2.30777 -182.79345 639.41974
|
|
5180.0000 -188.87693 -182.98222 5.89471 2.27707 -183.34440 615.58759
|
|
5185.0000 -189.58079 -182.84085 6.73994 2.26911 -183.48723 605.84922
|
|
5190.0000 -188.14971 -181.99594 6.15377 2.33762 -182.25797 643.03672
|
|
5195.0000 -191.09640 -184.52713 6.56927 2.27366 -183.40550 601.88912
|
|
5200.0000 -189.80120 -183.41769 6.38351 2.25173 -183.79900 587.42524
|
|
5205.0000 -189.18955 -182.51107 6.67849 2.31968 -182.57986 641.85440
|
|
5210.0000 -190.25948 -184.73686 5.52263 2.25985 -183.65340 581.70331
|
|
5215.0000 -189.69218 -184.43484 5.25733 2.19551 -184.80777 552.36344
|
|
5220.0000 -189.67444 -182.94238 6.73205 2.28159 -183.26325 629.45369
|
|
5225.0000 -189.74712 -183.58908 6.15803 2.30540 -182.83609 623.31218
|
|
5230.0000 -189.24633 -183.47249 5.77384 2.27337 -183.41078 601.46430
|
|
5235.0000 -188.16451 -182.30202 5.86249 2.29258 -183.06600 627.03864
|
|
5240.0000 -190.20868 -183.75507 6.45360 2.29264 -183.06504 616.81197
|
|
5245.0000 -190.27709 -183.12193 7.15516 2.25206 -183.79301 597.14720
|
|
5250.0000 -189.81355 -184.26109 5.55246 2.24710 -183.88211 607.07837
|
|
FREEZING PROCESS: loop number 22 T-loop= 609.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 609.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40703 0.00086 -3.28686
|
|
force_rgl> df(natom) 2.44080 2.99843 2.46815
|
|
5255.0000 -191.07107 -185.46122 5.60985 2.19667 -184.78682 547.29462
|
|
5260.0000 -189.51597 -183.09519 6.42078 2.21622 -184.43620 566.08466
|
|
5265.0000 -188.33049 -182.64665 5.68383 2.28445 -183.21200 597.27072
|
|
5270.0000 -188.00452 -181.77778 6.22673 2.32537 -182.47767 629.07892
|
|
5275.0000 -188.86178 -183.16899 5.69279 2.33416 -182.32011 659.25315
|
|
5280.0000 -190.11063 -185.11124 4.99939 2.25667 -183.71038 586.33471
|
|
5285.0000 -190.15662 -184.20324 5.95339 2.22099 -184.35047 600.20789
|
|
5290.0000 -189.69321 -184.03901 5.65420 2.22932 -184.20117 576.00270
|
|
5295.0000 -189.90596 -184.89885 5.00710 2.21323 -184.48978 562.58425
|
|
5300.0000 -189.90014 -184.17941 5.72073 2.19587 -184.80117 544.00969
|
|
5305.0000 -189.24696 -183.20205 6.04490 2.25998 -183.65096 615.61842
|
|
5310.0000 -188.04781 -181.73723 6.31058 2.30475 -182.84765 617.04808
|
|
5315.0000 -189.02659 -182.51497 6.51162 2.35492 -181.94763 638.49865
|
|
5320.0000 -188.96981 -183.65485 5.31496 2.29192 -183.07794 603.57131
|
|
5325.0000 -189.44881 -183.07481 6.37400 2.26605 -183.54210 621.42219
|
|
5330.0000 -189.94085 -184.30680 5.63405 2.26677 -183.52919 604.02717
|
|
5335.0000 -189.90055 -183.70677 6.19378 2.23174 -184.15767 599.65891
|
|
5340.0000 -188.77551 -182.84476 5.93075 2.29115 -183.09173 627.39697
|
|
5345.0000 -188.10600 -181.53676 6.56924 2.33407 -182.32165 650.65106
|
|
5350.0000 -188.01866 -181.46014 6.55852 2.38895 -181.33696 659.45264
|
|
5355.0000 -188.87426 -181.43685 7.43741 2.35936 -181.86783 653.35793
|
|
5360.0000 -188.98322 -182.63701 6.34621 2.36812 -181.71064 692.45321
|
|
5365.0000 -189.71585 -183.22370 6.49215 2.32560 -182.47366 633.07747
|
|
5370.0000 -189.43740 -183.23521 6.20219 2.29008 -183.11101 629.49250
|
|
5375.0000 -188.85395 -183.03319 5.82076 2.26854 -183.49743 630.90875
|
|
5380.0000 -188.49763 -182.88183 5.61580 2.29477 -183.02682 619.91237
|
|
5385.0000 -188.95909 -183.05142 5.90767 2.30734 -182.80132 645.97964
|
|
5390.0000 -189.69712 -183.06966 6.62746 2.24723 -183.87983 590.94617
|
|
5395.0000 -189.79495 -182.70444 7.09050 2.29751 -182.97765 643.69077
|
|
5400.0000 -189.16661 -182.99646 6.17015 2.28986 -183.11482 643.81054
|
|
5405.0000 -189.83360 -182.33193 7.50167 2.32885 -182.41534 652.04994
|
|
5410.0000 -189.80946 -184.65327 5.15620 2.27410 -183.39762 620.49012
|
|
5415.0000 -189.49279 -183.58283 5.90996 2.21776 -184.40845 598.37317
|
|
5420.0000 -190.99826 -184.75735 6.24091 2.22188 -184.33461 575.20136
|
|
5425.0000 -189.75070 -183.91367 5.83703 2.20649 -184.61064 574.81457
|
|
5430.0000 -189.14355 -182.85641 6.28714 2.25360 -183.76551 604.67938
|
|
5435.0000 -189.75135 -183.39625 6.35511 2.32184 -182.54108 641.28432
|
|
5440.0000 -188.47649 -182.88185 5.59464 2.28698 -183.16650 614.25131
|
|
5445.0000 -188.72095 -182.17266 6.54829 2.31091 -182.73717 654.41582
|
|
5450.0000 -189.61865 -183.29509 6.32356 2.28217 -183.25288 624.95712
|
|
5455.0000 -189.28318 -183.29930 5.98388 2.29284 -183.06146 629.93039
|
|
5460.0000 -189.61345 -184.53503 5.07843 2.29704 -182.98601 631.81679
|
|
5465.0000 -190.18006 -184.12118 6.05888 2.22847 -184.21642 584.90996
|
|
5470.0000 -190.09734 -183.92641 6.17092 2.26039 -183.64369 602.10562
|
|
5475.0000 -190.06406 -183.20285 6.86121 2.28765 -183.15460 627.81039
|
|
5480.0000 -190.57966 -184.68419 5.89547 2.28735 -183.15986 644.62755
|
|
5485.0000 -188.39561 -182.41022 5.98539 2.25335 -183.76998 599.54100
|
|
5490.0000 -188.30733 -182.01559 6.29174 2.32614 -182.46401 652.40274
|
|
5495.0000 -188.05520 -182.28888 5.76632 2.34778 -182.07569 676.54891
|
|
5500.0000 -189.50052 -183.92768 5.57284 2.29446 -183.03234 644.54820
|
|
FREEZING PROCESS: loop number 23 T-loop= 584.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 584.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.63008 2.31883 1.27846
|
|
force_rgl> df(natom) -1.26327 -1.52270 0.09619
|
|
5505.0000 -189.18726 -183.31748 5.86979 2.21981 -184.37177 609.51665
|
|
5510.0000 -190.79374 -185.20578 5.58795 2.21021 -184.54391 597.19098
|
|
5515.0000 -189.85935 -184.75906 5.10029 2.20208 -184.68989 577.38615
|
|
5520.0000 -190.84136 -185.89976 4.94160 2.16483 -185.35814 541.98142
|
|
5525.0000 -191.55361 -185.93188 5.62173 2.11285 -186.29078 515.03438
|
|
5530.0000 -191.76114 -186.50716 5.25398 2.08536 -186.78412 495.44887
|
|
5535.0000 -190.03042 -184.57784 5.45258 2.13930 -185.81617 543.72184
|
|
5540.0000 -189.77110 -184.49337 5.27773 2.20438 -184.64859 584.80310
|
|
5545.0000 -190.66563 -185.10221 5.56342 2.17453 -185.18416 524.58375
|
|
5550.0000 -190.31529 -185.43339 4.88190 2.19399 -184.83499 529.22601
|
|
5555.0000 -189.56662 -183.72376 5.84287 2.19338 -184.84590 539.54471
|
|
5560.0000 -189.78442 -184.10326 5.68116 2.22776 -184.22899 572.24829
|
|
5565.0000 -189.89405 -184.92766 4.96638 2.21699 -184.42226 560.13850
|
|
5570.0000 -190.10227 -184.70293 5.39934 2.18164 -185.05664 545.95000
|
|
5575.0000 -190.99016 -184.59810 6.39206 2.19325 -184.84830 565.51804
|
|
5580.0000 -189.92406 -184.27767 5.64639 2.19147 -184.88020 571.34062
|
|
5585.0000 -190.22001 -184.37585 5.84416 2.23558 -184.08870 582.19423
|
|
5590.0000 -190.85693 -183.75542 7.10150 2.21075 -184.53433 563.63229
|
|
5595.0000 -188.99550 -183.90231 5.09318 2.26787 -183.50947 607.85170
|
|
5600.0000 -190.98520 -185.19082 5.79439 2.17602 -185.15749 552.09419
|
|
5605.0000 -191.38960 -186.33792 5.05168 2.15934 -185.45668 554.75952
|
|
5610.0000 -190.72322 -184.58563 6.13759 2.16233 -185.40302 562.41469
|
|
5615.0000 -189.86270 -183.90045 5.96225 2.22831 -184.21916 605.15594
|
|
5620.0000 -190.95096 -184.11456 6.83640 2.25628 -183.71737 608.12439
|
|
5625.0000 -190.63667 -185.26882 5.36785 2.18383 -185.01722 578.45676
|
|
5630.0000 -189.97001 -184.15536 5.81465 2.18998 -184.90691 589.48135
|
|
5635.0000 -189.24597 -183.83815 5.40782 2.26570 -183.54831 614.62342
|
|
5640.0000 -189.02143 -184.22558 4.79585 2.23371 -184.12232 596.15795
|
|
5645.0000 -189.36531 -183.04920 6.31611 2.26015 -183.64798 611.59038
|
|
5650.0000 -190.53889 -184.41079 6.12810 2.25460 -183.74746 612.87336
|
|
5655.0000 -189.66732 -184.32076 5.34656 2.21130 -184.52440 575.75802
|
|
5660.0000 -190.84285 -185.23623 5.60662 2.19697 -184.78150 581.04885
|
|
5665.0000 -191.59611 -186.03686 5.55925 2.15181 -185.59172 551.52718
|
|
5670.0000 -189.49603 -183.18773 6.30831 2.20443 -184.64773 573.67600
|
|
5675.0000 -190.55302 -184.75989 5.79314 2.23321 -184.13137 589.73558
|
|
5680.0000 -191.08969 -185.73900 5.35070 2.15534 -185.52841 547.89547
|
|
5685.0000 -190.63413 -185.05749 5.57663 2.17168 -185.23526 560.10636
|
|
5690.0000 -191.11737 -184.69500 6.42237 2.17292 -185.21299 565.01787
|
|
5695.0000 -189.70292 -184.34255 5.36037 2.19953 -184.73558 570.35695
|
|
5700.0000 -190.20770 -184.78441 5.42328 2.21913 -184.38392 591.74561
|
|
5705.0000 -190.04244 -184.47576 5.56668 2.21731 -184.41661 587.93528
|
|
5710.0000 -189.50172 -183.26309 6.23864 2.25534 -183.73425 595.00470
|
|
5715.0000 -190.13677 -184.65204 5.48473 2.23765 -184.05165 585.75320
|
|
5720.0000 -190.29928 -184.52207 5.77720 2.20489 -184.63941 577.58025
|
|
5725.0000 -190.38970 -184.29794 6.09176 2.22507 -184.27739 598.94612
|
|
5730.0000 -189.40032 -183.53389 5.86643 2.23971 -184.01471 596.30273
|
|
5735.0000 -189.59270 -183.42035 6.17235 2.27957 -183.29944 618.51053
|
|
5740.0000 -189.06011 -183.53336 5.52675 2.26308 -183.59544 610.40606
|
|
5745.0000 -191.39234 -185.21422 6.17812 2.21852 -184.39490 577.19820
|
|
5750.0000 -190.45193 -185.61835 4.83359 2.17942 -185.09646 541.09722
|
|
FREEZING PROCESS: loop number 24 T-loop= 559.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 559.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.78102 0.17066 2.14544
|
|
force_rgl> df(natom) 1.63040 -0.67684 -0.12047
|
|
5755.0000 -191.17776 -185.75734 5.42042 2.14975 -185.62876 530.16604
|
|
5760.0000 -192.62283 -186.87748 5.74534 2.13990 -185.80548 528.61047
|
|
5765.0000 -191.34494 -186.79346 4.55148 2.06771 -187.10067 490.91016
|
|
5770.0000 -191.67369 -186.07617 5.59753 2.12047 -186.15414 533.87234
|
|
5775.0000 -191.00776 -186.10050 4.90725 2.13823 -185.83537 554.97947
|
|
5780.0000 -190.70822 -185.48288 5.22535 2.16881 -185.28685 558.86577
|
|
5785.0000 -191.58620 -186.75760 4.82860 2.11584 -186.23710 526.37954
|
|
5790.0000 -191.20816 -185.61890 5.58926 2.13577 -185.87959 547.80238
|
|
5795.0000 -190.16833 -183.94209 6.22624 2.16169 -185.41447 543.86525
|
|
5800.0000 -189.35174 -183.68688 5.66485 2.24326 -183.95091 590.95109
|
|
5805.0000 -188.01105 -181.40783 6.60322 2.32093 -182.55746 646.88671
|
|
5810.0000 -189.75007 -183.56679 6.18328 2.30949 -182.76275 651.65487
|
|
5815.0000 -190.33096 -184.41957 5.91139 2.25396 -183.75907 621.78789
|
|
5820.0000 -190.24691 -184.97908 5.26783 2.18393 -185.01543 536.31426
|
|
5825.0000 -192.23416 -186.16593 6.06823 2.13714 -185.85501 518.17892
|
|
5830.0000 -191.25686 -186.11579 5.14107 2.10718 -186.39261 514.29336
|
|
5835.0000 -189.57401 -184.06771 5.50630 2.15018 -185.62097 548.83342
|
|
5840.0000 -190.20790 -185.09215 5.11574 2.18137 -185.06143 559.64879
|
|
5845.0000 -190.73627 -185.27837 5.45790 2.14330 -185.74447 532.52443
|
|
5850.0000 -190.36779 -185.32697 5.04082 2.15219 -185.58503 563.03774
|
|
5855.0000 -191.22364 -185.03657 6.18706 2.18210 -185.04831 592.00043
|
|
5860.0000 -190.94276 -186.11212 4.83064 2.12441 -186.08345 539.17491
|
|
5865.0000 -192.02825 -187.05891 4.96934 2.10487 -186.43402 566.63277
|
|
5870.0000 -192.33604 -186.41645 5.91959 2.09299 -186.64715 538.75817
|
|
5875.0000 -190.48262 -184.21618 6.26644 2.16862 -185.29027 578.94636
|
|
5880.0000 -191.09475 -185.09711 5.99764 2.19177 -184.87486 587.67642
|
|
5885.0000 -189.23857 -184.44087 4.79771 2.18327 -185.02733 574.90332
|
|
5890.0000 -189.89805 -184.60759 5.29047 2.21648 -184.43145 578.69882
|
|
5895.0000 -189.98821 -183.82945 6.15876 2.22138 -184.34356 562.73293
|
|
5900.0000 -189.75378 -183.21232 6.54146 2.22499 -184.27873 578.92629
|
|
5905.0000 -190.31631 -184.41957 5.89674 2.25526 -183.73572 608.61055
|
|
5910.0000 -190.10586 -185.19861 4.90724 2.18217 -185.04713 546.03341
|
|
5915.0000 -191.21276 -184.91767 6.29509 2.20087 -184.71163 584.07983
|
|
5920.0000 -190.81043 -185.39407 5.41636 2.19142 -184.88119 583.64761
|
|
5925.0000 -190.43288 -185.51974 4.91314 2.17474 -185.18033 560.33848
|
|
5930.0000 -189.73501 -184.88214 4.85288 2.20034 -184.72109 571.94149
|
|
5935.0000 -190.24249 -184.34766 5.89483 2.21945 -184.37825 573.35769
|
|
5940.0000 -191.47228 -186.06264 5.40964 2.17099 -185.24768 531.44627
|
|
5945.0000 -189.88630 -184.55682 5.32948 2.16203 -185.40845 553.60333
|
|
5950.0000 -189.54148 -184.41923 5.12225 2.20407 -184.65414 579.72544
|
|
5955.0000 -190.43952 -184.22933 6.21019 2.23271 -184.14031 590.99213
|
|
5960.0000 -191.35761 -184.80595 6.55166 2.19563 -184.80562 574.96641
|
|
5965.0000 -191.13470 -185.83582 5.29889 2.15015 -185.62149 554.45182
|
|
5970.0000 -191.16400 -185.76963 5.39437 2.10688 -186.39787 520.16030
|
|
5975.0000 -191.24704 -185.98545 5.26159 2.10129 -186.49815 500.31576
|
|
5980.0000 -189.55650 -184.21807 5.33843 2.15215 -185.58566 542.65109
|
|
5985.0000 -190.85874 -185.18088 5.67786 2.21792 -184.40558 587.53450
|
|
5990.0000 -190.79149 -185.75758 5.03391 2.15037 -185.61770 527.51333
|
|
5995.0000 -190.22091 -184.56578 5.65514 2.17413 -185.19126 536.34170
|
|
6000.0000 -190.86941 -185.58015 5.28926 2.18891 -184.92605 544.99693
|
|
FREEZING PROCESS: loop number 25 T-loop= 534.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 534.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.54952 -5.60684 1.94753
|
|
force_rgl> df(natom) 0.57108 1.17891 -1.68190
|
|
6005.0000 -190.91439 -184.94161 5.97278 2.14887 -185.64447 516.83704
|
|
6010.0000 -191.34721 -185.89824 5.44897 2.16050 -185.43581 560.04993
|
|
6015.0000 -191.41210 -186.84091 4.57119 2.11300 -186.28804 539.55243
|
|
6020.0000 -190.85340 -185.33439 5.51901 2.12819 -186.01557 531.08624
|
|
6025.0000 -191.15471 -185.57164 5.58307 2.17493 -185.17696 580.26722
|
|
6030.0000 -191.90267 -186.63491 5.26776 2.09817 -186.55418 530.94501
|
|
6035.0000 -192.21208 -186.60702 5.60506 2.06983 -187.06271 495.68274
|
|
6040.0000 -191.06839 -186.12722 4.94117 2.08053 -186.87076 512.86114
|
|
6045.0000 -191.55817 -186.11153 5.44664 2.09179 -186.66871 513.69822
|
|
6050.0000 -189.86281 -184.30875 5.55406 2.16740 -185.31202 562.56625
|
|
6055.0000 -190.71290 -185.18237 5.53054 2.20040 -184.71992 565.38646
|
|
6060.0000 -190.71804 -184.41703 6.30101 2.21977 -184.37252 579.66558
|
|
6065.0000 -190.35359 -184.23559 6.11800 2.21009 -184.54604 573.05353
|
|
6070.0000 -191.07869 -184.42071 6.65797 2.23235 -184.14678 577.24006
|
|
6075.0000 -190.34481 -185.04613 5.29868 2.17675 -185.14440 567.96376
|
|
6080.0000 -190.15644 -185.10169 5.05475 2.16618 -185.33403 549.53224
|
|
6085.0000 -190.96640 -184.79147 6.17493 2.16825 -185.29683 545.02700
|
|
6090.0000 -191.60308 -185.95360 5.64948 2.14545 -185.70583 558.13035
|
|
6095.0000 -192.22667 -186.00992 6.21675 2.12874 -186.00574 572.57199
|
|
6100.0000 -192.89322 -186.67617 6.21705 2.10267 -186.47355 561.25291
|
|
6105.0000 -192.51983 -187.91689 4.60293 2.07016 -187.05683 524.88683
|
|
6110.0000 -193.10095 -187.57837 5.52258 2.03400 -187.70548 498.70424
|
|
6115.0000 -191.57110 -187.01756 4.55354 2.05313 -187.36239 507.05615
|
|
6120.0000 -192.21763 -186.63943 5.57820 2.09878 -186.54321 545.03476
|
|
6125.0000 -191.56185 -186.25005 5.31180 2.10009 -186.51983 550.58981
|
|
6130.0000 -191.43183 -185.98678 5.44505 2.11271 -186.29329 549.41736
|
|
6135.0000 -191.19877 -185.03150 6.16727 2.13406 -185.91025 580.06434
|
|
6140.0000 -190.96661 -185.07222 5.89439 2.17837 -185.11532 602.92292
|
|
6145.0000 -190.80126 -185.80901 4.99225 2.15953 -185.45325 583.05623
|
|
6150.0000 -191.01028 -185.84400 5.16628 2.14626 -185.69128 561.47631
|
|
6155.0000 -191.57985 -185.50637 6.07347 2.13190 -185.94906 535.62708
|
|
6160.0000 -189.52660 -184.70960 4.81701 2.17445 -185.18554 571.39031
|
|
6165.0000 -190.13025 -184.94802 5.18223 2.19296 -184.85349 565.10583
|
|
6170.0000 -189.55670 -183.67049 5.88620 2.20360 -184.66262 560.53747
|
|
6175.0000 -189.55740 -182.93461 6.62278 2.28626 -183.17944 628.96570
|
|
6180.0000 -189.59020 -184.17469 5.41550 2.23133 -184.16506 577.84928
|
|
6185.0000 -191.01062 -185.35553 5.65509 2.19152 -184.87937 546.41381
|
|
6190.0000 -191.63587 -186.23344 5.40243 2.13121 -185.96137 510.24128
|
|
6195.0000 -190.41298 -185.93743 4.47555 2.11979 -186.16628 503.63161
|
|
6200.0000 -191.44998 -185.73467 5.71531 2.11535 -186.24590 509.23303
|
|
6205.0000 -190.95835 -185.00584 5.95252 2.17048 -185.25679 571.62016
|
|
6210.0000 -190.63537 -185.12670 5.50867 2.16692 -185.32075 558.79099
|
|
6215.0000 -191.11232 -185.66728 5.44504 2.16175 -185.41341 539.26653
|
|
6220.0000 -191.47066 -186.56214 4.90851 2.12868 -186.00673 523.21776
|
|
6225.0000 -191.85438 -186.08142 5.77296 2.12251 -186.11744 521.87290
|
|
6230.0000 -191.80310 -186.78331 5.01980 2.11911 -186.17858 554.42681
|
|
6235.0000 -191.94296 -186.73398 5.20898 2.08986 -186.70327 525.34273
|
|
6240.0000 -190.85622 -185.85353 5.00269 2.08156 -186.85227 511.57050
|
|
6245.0000 -191.35900 -185.97320 5.38580 2.13768 -185.84535 545.63483
|
|
6250.0000 -191.12009 -186.00452 5.11557 2.15034 -185.61821 565.74199
|
|
FREEZING PROCESS: loop number 26 T-loop= 509.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 509.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33810 -0.91529 -2.81103
|
|
force_rgl> df(natom) 0.98611 -1.44023 0.22004
|
|
6255.0000 -191.91542 -185.86850 6.04692 2.10868 -186.36562 538.77065
|
|
6260.0000 -192.35294 -187.20799 5.14495 2.12081 -186.14800 551.51121
|
|
6265.0000 -190.92256 -185.62936 5.29319 2.10216 -186.48262 523.19617
|
|
6270.0000 -192.15218 -186.89119 5.26099 2.11385 -186.27294 536.63279
|
|
6275.0000 -191.45162 -186.70426 4.74736 2.06952 -187.06818 482.58354
|
|
6280.0000 -191.71956 -187.20633 4.51323 2.07005 -187.05870 488.35673
|
|
6285.0000 -191.15271 -186.67134 4.48137 2.08568 -186.77830 497.79823
|
|
6290.0000 -191.73062 -186.15705 5.57357 2.12362 -186.09755 528.42180
|
|
6295.0000 -191.40781 -187.68030 3.72751 2.11525 -186.24772 522.52012
|
|
6300.0000 -191.86054 -187.39089 4.46965 2.07583 -186.95497 493.87468
|
|
6305.0000 -191.44914 -185.95942 5.48972 2.10961 -186.34888 510.79811
|
|
6310.0000 -192.39259 -186.87162 5.52097 2.08051 -186.87101 520.93761
|
|
6315.0000 -193.00704 -188.28149 4.72555 2.02999 -187.77746 489.69410
|
|
6320.0000 -192.92474 -188.24942 4.67533 2.00613 -188.20553 468.80630
|
|
6325.0000 -192.30959 -187.23084 5.07875 2.01856 -187.98259 479.38811
|
|
6330.0000 -193.03033 -187.31453 5.71579 2.04727 -187.46747 510.03435
|
|
6335.0000 -192.54118 -187.74661 4.79457 2.05851 -187.26585 502.33366
|
|
6340.0000 -191.91609 -187.23344 4.68265 2.04229 -187.55681 480.84359
|
|
6345.0000 -191.75121 -187.01830 4.73290 2.02876 -187.79952 488.58637
|
|
6350.0000 -191.63055 -186.69783 4.93272 2.08354 -186.81666 517.13633
|
|
6355.0000 -191.63318 -186.14115 5.49204 2.11900 -186.18046 543.78090
|
|
6360.0000 -191.73204 -186.78052 4.95152 2.10101 -186.50325 536.40423
|
|
6365.0000 -191.61029 -186.21317 5.39712 2.09776 -186.56154 524.21968
|
|
6370.0000 -191.15112 -186.42975 4.72137 2.10481 -186.43508 537.86003
|
|
6375.0000 -191.76296 -186.57201 5.19095 2.10553 -186.42216 532.01320
|
|
6380.0000 -192.35413 -187.82199 4.53214 2.07433 -186.98188 511.96578
|
|
6385.0000 -192.65647 -187.99880 4.65767 2.03681 -187.65523 492.97619
|
|
6390.0000 -192.67493 -187.94539 4.72954 2.04275 -187.54858 501.38185
|
|
6395.0000 -192.39509 -187.52104 4.87405 2.04150 -187.57095 501.31076
|
|
6400.0000 -191.61522 -185.99320 5.62203 2.05813 -187.27256 498.84663
|
|
6405.0000 -191.64601 -186.54012 5.10588 2.08892 -186.72022 528.37952
|
|
6410.0000 -190.53587 -186.14695 4.38891 2.13118 -185.96193 543.90674
|
|
6415.0000 -191.53314 -185.86088 5.67227 2.12350 -186.09966 519.64895
|
|
6420.0000 -191.10401 -185.50130 5.60271 2.14206 -185.76677 541.85601
|
|
6425.0000 -191.83572 -186.31110 5.52462 2.14825 -185.65558 557.80791
|
|
6430.0000 -190.78615 -185.81410 4.97205 2.14739 -185.67107 541.95945
|
|
6435.0000 -191.36428 -186.03032 5.33396 2.11219 -186.30270 514.78569
|
|
6440.0000 -191.42856 -186.35164 5.07692 2.12306 -186.10764 529.68948
|
|
6445.0000 -191.97118 -186.12576 5.84541 2.12291 -186.11031 545.53502
|
|
6450.0000 -191.40344 -186.45579 4.94766 2.10102 -186.50307 563.73390
|
|
6455.0000 -192.64749 -187.85266 4.79483 2.05319 -187.36130 506.80152
|
|
6460.0000 -192.62447 -187.90644 4.71803 2.03366 -187.71160 507.89440
|
|
6465.0000 -193.39262 -188.92243 4.47019 1.99568 -188.39316 478.50136
|
|
6470.0000 -193.44702 -188.14708 5.29994 1.97330 -188.79463 463.68072
|
|
6475.0000 -192.51571 -187.42156 5.09415 2.02599 -187.84919 515.09111
|
|
6480.0000 -192.77305 -187.97413 4.79893 2.03890 -187.61757 507.82332
|
|
6485.0000 -192.79301 -187.73893 5.05408 2.04391 -187.52767 511.06720
|
|
6490.0000 -192.68630 -187.90467 4.78163 2.01364 -188.07089 491.73100
|
|
6495.0000 -192.21917 -187.42555 4.79361 2.03474 -187.69232 486.80206
|
|
6500.0000 -192.75115 -187.88755 4.86361 2.04299 -187.54431 522.85947
|
|
FREEZING PROCESS: loop number 27 T-loop= 484.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 484.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.64636 -1.47844 1.73287
|
|
force_rgl> df(natom) 1.76662 0.29701 -1.37166
|
|
6505.0000 -193.10360 -188.10880 4.99480 1.99461 -188.41228 487.15902
|
|
6510.0000 -193.36788 -188.19636 5.17152 1.97534 -188.75808 477.12598
|
|
6515.0000 -193.67773 -189.51740 4.16033 1.96972 -188.85893 465.05266
|
|
6520.0000 -194.19573 -189.21336 4.98238 1.94608 -189.28310 450.38056
|
|
6525.0000 -192.74215 -188.78525 3.95690 1.99160 -188.46638 483.76410
|
|
6530.0000 -193.27544 -189.10940 4.16604 1.94120 -189.37056 447.98515
|
|
6535.0000 -193.75508 -188.61000 5.14508 1.98288 -188.62268 479.07131
|
|
6540.0000 -193.87699 -189.15452 4.72247 1.96700 -188.90777 464.03882
|
|
6545.0000 -193.48705 -188.65924 4.82781 2.00513 -188.22364 497.48133
|
|
6550.0000 -193.28594 -189.00733 4.27861 1.99692 -188.37087 486.95579
|
|
6555.0000 -193.41376 -188.87267 4.54110 1.97152 -188.82664 461.64967
|
|
6560.0000 -192.56523 -187.80880 4.75643 1.99397 -188.42385 476.79630
|
|
6565.0000 -192.22871 -187.31841 4.91029 2.03746 -187.64349 500.57985
|
|
6570.0000 -191.86424 -187.10521 4.75902 2.07846 -186.90792 540.54883
|
|
6575.0000 -191.50441 -186.93519 4.56922 2.08061 -186.86927 521.29334
|
|
6580.0000 -191.98642 -187.66458 4.32183 2.05418 -187.34352 493.70518
|
|
6585.0000 -192.80590 -188.00797 4.79792 2.02321 -187.89919 466.12329
|
|
6590.0000 -192.50585 -188.25159 4.25426 2.01765 -187.99893 456.25948
|
|
6595.0000 -191.55332 -187.10514 4.44818 2.04287 -187.54649 478.33847
|
|
6600.0000 -191.62243 -186.36870 5.25373 2.06993 -187.06096 475.81809
|
|
6605.0000 -191.34296 -186.14647 5.19648 2.10869 -186.36551 509.71516
|
|
6610.0000 -192.64878 -187.70171 4.94707 2.06976 -187.06386 468.39508
|
|
6615.0000 -192.22256 -187.61374 4.60882 2.05504 -187.32799 467.13111
|
|
6620.0000 -191.29499 -185.61118 5.68380 2.09630 -186.58776 506.37445
|
|
6625.0000 -191.05309 -185.17455 5.87854 2.13807 -185.83824 527.17540
|
|
6630.0000 -191.13046 -185.62700 5.50346 2.16737 -185.31255 550.11587
|
|
6635.0000 -191.50314 -185.96447 5.53866 2.13629 -185.87033 525.01433
|
|
6640.0000 -191.98044 -186.48822 5.49223 2.11254 -186.29636 531.20281
|
|
6645.0000 -190.86325 -185.52013 5.34312 2.13844 -185.83160 552.20406
|
|
6650.0000 -190.94083 -185.56228 5.37855 2.14997 -185.62476 535.45285
|
|
6655.0000 -191.60880 -186.91729 4.69151 2.14792 -185.66150 543.79352
|
|
6660.0000 -192.22310 -187.18769 5.03541 2.06582 -187.13460 478.46741
|
|
6665.0000 -191.69358 -187.18005 4.51354 2.04910 -187.43467 469.95082
|
|
6670.0000 -192.41852 -188.49228 3.92624 2.04757 -187.46213 467.36173
|
|
6675.0000 -192.06295 -187.63712 4.42583 2.03039 -187.77033 455.58081
|
|
6680.0000 -192.07125 -187.46591 4.60535 2.04860 -187.44356 454.67427
|
|
6685.0000 -192.39958 -187.54659 4.85299 2.03244 -187.73351 457.60478
|
|
6690.0000 -192.15923 -186.88229 5.27694 2.06325 -187.18074 488.70205
|
|
6695.0000 -191.75438 -187.01535 4.73903 2.07424 -186.98349 495.53650
|
|
6700.0000 -192.04347 -186.88971 5.15376 2.10661 -186.40286 524.99676
|
|
6705.0000 -191.97230 -186.59956 5.37274 2.08164 -186.85078 499.11853
|
|
6710.0000 -191.88084 -186.18345 5.69739 2.09728 -186.57021 526.29734
|
|
6715.0000 -191.97009 -187.20578 4.76431 2.08791 -186.73839 508.81629
|
|
6720.0000 -192.32865 -187.52813 4.80052 2.03703 -187.65111 453.43113
|
|
6725.0000 -192.63425 -188.57268 4.06157 2.00782 -188.17525 437.79168
|
|
6730.0000 -192.27740 -187.44613 4.83127 2.03852 -187.62451 471.97953
|
|
6735.0000 -192.56102 -187.01918 5.54184 2.08411 -186.80643 519.44058
|
|
6740.0000 -192.64281 -188.17536 4.46745 2.04404 -187.52548 467.95941
|
|
6745.0000 -193.12982 -188.74391 4.38590 1.99333 -188.43529 438.33479
|
|
6750.0000 -193.03451 -188.74285 4.29166 1.99491 -188.40683 447.48767
|
|
FREEZING PROCESS: loop number 28 T-loop= 459.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 459.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.77028 -0.33322 1.20467
|
|
force_rgl> df(natom) -2.42890 -2.17929 0.07624
|
|
6755.0000 -192.29755 -187.17896 5.11860 2.01977 -187.96090 466.07174
|
|
6760.0000 -192.69104 -188.04037 4.65067 2.07009 -187.05802 505.86693
|
|
6765.0000 -192.25440 -187.64781 4.60659 2.03871 -187.62111 498.21664
|
|
6770.0000 -192.81377 -188.81744 3.99633 1.99511 -188.40327 461.43589
|
|
6775.0000 -192.77093 -188.41257 4.35836 1.99928 -188.32854 467.55665
|
|
6780.0000 -193.10356 -188.32401 4.77955 1.99968 -188.32126 470.91893
|
|
6785.0000 -193.15825 -188.82821 4.33004 2.00982 -188.13945 486.37939
|
|
6790.0000 -193.54480 -188.18784 5.35696 2.00155 -188.28776 478.55053
|
|
6795.0000 -194.05759 -189.40401 4.65358 1.98234 -188.63239 461.52128
|
|
6800.0000 -193.62456 -189.85339 3.77116 1.93000 -189.57161 426.76369
|
|
6805.0000 -194.15169 -190.08785 4.06384 1.91460 -189.84780 406.06274
|
|
6810.0000 -193.91502 -190.23052 3.68450 1.92281 -189.70062 424.61248
|
|
6815.0000 -193.67269 -189.15264 4.52005 1.91107 -189.91125 415.76239
|
|
6820.0000 -194.24823 -189.67154 4.57669 1.94376 -189.32474 437.71359
|
|
6825.0000 -193.32327 -188.85983 4.46343 1.95792 -189.07067 455.51125
|
|
6830.0000 -193.43072 -188.77753 4.65319 1.98475 -188.58928 480.48858
|
|
6835.0000 -193.90749 -189.25247 4.65501 1.96102 -189.01497 460.24578
|
|
6840.0000 -194.81276 -190.38392 4.42885 1.92701 -189.62518 427.94350
|
|
6845.0000 -193.44513 -188.57628 4.86886 1.93126 -189.54889 433.21949
|
|
6850.0000 -193.29711 -188.46741 4.82970 1.99396 -188.42389 471.97429
|
|
6855.0000 -193.40647 -188.14615 5.26031 1.98505 -188.58389 473.66332
|
|
6860.0000 -192.93233 -187.56416 5.36817 2.00629 -188.20276 498.36565
|
|
6865.0000 -193.15059 -189.07789 4.07271 1.97973 -188.67928 466.57555
|
|
6870.0000 -192.94682 -188.71575 4.23107 1.96989 -188.85579 454.88874
|
|
6875.0000 -192.88220 -188.89988 3.98231 1.95566 -189.11108 440.56736
|
|
6880.0000 -193.94347 -189.60790 4.33557 1.94806 -189.24748 433.44555
|
|
6885.0000 -194.21083 -189.82092 4.38991 1.90461 -190.02714 403.92201
|
|
6890.0000 -193.80936 -189.77832 4.03104 1.93231 -189.53007 421.74026
|
|
6895.0000 -193.10287 -189.41926 3.68361 1.91494 -189.84176 412.21095
|
|
6900.0000 -192.58013 -188.63340 3.94673 1.96477 -188.94764 452.46917
|
|
6905.0000 -193.28040 -188.89222 4.38818 1.97014 -188.85136 457.19106
|
|
6910.0000 -192.85702 -188.24868 4.60834 1.95960 -189.04042 444.04722
|
|
6915.0000 -193.50681 -188.95376 4.55304 1.98756 -188.53883 472.83922
|
|
6920.0000 -193.85293 -189.23731 4.61562 1.97250 -188.80900 475.87281
|
|
6925.0000 -194.40867 -190.25804 4.15063 1.91788 -189.78897 435.72226
|
|
6930.0000 -193.32104 -188.50018 4.82086 1.95113 -189.19238 464.27323
|
|
6935.0000 -194.32733 -189.37575 4.95158 1.98827 -188.52608 491.98476
|
|
6940.0000 -193.50941 -189.41190 4.09752 1.94663 -189.27322 461.45876
|
|
6945.0000 -194.37314 -189.89146 4.48168 1.91990 -189.75269 436.00239
|
|
6950.0000 -194.05265 -189.66060 4.39204 1.92998 -189.57192 447.43950
|
|
6955.0000 -194.01633 -190.02184 3.99450 1.93733 -189.44003 449.19668
|
|
6960.0000 -194.24278 -188.98442 5.25836 1.95156 -189.18463 462.42153
|
|
6965.0000 -193.69280 -189.43290 4.25990 1.95526 -189.11828 447.23164
|
|
6970.0000 -193.79959 -189.82202 3.97757 1.92336 -189.69067 436.00347
|
|
6975.0000 -194.26769 -190.19239 4.07530 1.90638 -189.99530 424.42957
|
|
6980.0000 -194.03392 -189.22924 4.80469 1.93225 -189.53115 445.84450
|
|
6985.0000 -193.75141 -188.74105 5.01036 1.98493 -188.58596 485.79291
|
|
6990.0000 -193.92833 -190.12649 3.80184 1.94124 -189.36990 458.87523
|
|
6995.0000 -194.36148 -189.34516 5.01632 1.93012 -189.56947 442.09486
|
|
7000.0000 -193.29438 -188.43818 4.85620 1.95306 -189.15781 465.58296
|
|
FREEZING PROCESS: loop number 29 T-loop= 434.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 434.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92346 0.08047 1.32064
|
|
force_rgl> df(natom) -0.77178 3.03106 -1.39474
|
|
7005.0000 -193.97199 -189.45041 4.52158 1.98544 -188.57686 485.44675
|
|
7010.0000 -193.92063 -189.76434 4.15630 1.92030 -189.74568 438.15483
|
|
7015.0000 -194.02718 -189.76120 4.26598 1.90871 -189.95361 430.73238
|
|
7020.0000 -194.00532 -189.76384 4.24148 1.91693 -189.80607 435.08752
|
|
7025.0000 -194.20860 -189.71303 4.49557 1.91043 -189.92276 425.70566
|
|
7030.0000 -193.87688 -189.60916 4.26773 1.93069 -189.55911 449.09930
|
|
7035.0000 -193.04941 -188.78116 4.26825 1.94378 -189.32425 456.21483
|
|
7040.0000 -194.27685 -190.14975 4.12710 1.91056 -189.92026 427.56113
|
|
7045.0000 -193.87132 -189.69358 4.17774 1.92123 -189.72889 437.94433
|
|
7050.0000 -193.95051 -189.58482 4.36570 1.92357 -189.68689 444.93989
|
|
7055.0000 -193.30115 -188.27864 5.02251 1.95949 -189.04249 469.48089
|
|
7060.0000 -193.84069 -188.99759 4.84311 1.97810 -188.70852 482.29743
|
|
7065.0000 -193.63695 -188.97299 4.66396 1.97739 -188.72120 480.96612
|
|
7070.0000 -193.98992 -189.69179 4.29812 1.96717 -188.90463 471.18546
|
|
7075.0000 -194.71551 -190.21816 4.49736 1.92325 -189.69262 432.31660
|
|
7080.0000 -194.41423 -190.46286 3.95137 1.85937 -190.83872 384.90402
|
|
7085.0000 -194.61748 -190.09168 4.52580 1.87715 -190.51973 401.60010
|
|
7090.0000 -193.72502 -189.81123 3.91380 1.90520 -190.01650 428.21965
|
|
7095.0000 -193.84036 -189.73041 4.10995 1.92933 -189.58358 441.31172
|
|
7100.0000 -194.45641 -190.22782 4.22859 1.90428 -190.03309 419.86357
|
|
7105.0000 -193.79708 -189.72821 4.06887 1.91122 -189.90854 430.09932
|
|
7110.0000 -194.20754 -190.28376 3.92378 1.90573 -190.00708 423.59758
|
|
7115.0000 -194.47692 -190.36035 4.11657 1.90720 -189.98057 428.11274
|
|
7120.0000 -193.93516 -189.33960 4.59556 1.92581 -189.64677 443.05345
|
|
7125.0000 -194.98296 -190.25538 4.72758 1.91803 -189.78623 434.61747
|
|
7130.0000 -193.70636 -189.67313 4.03323 1.91775 -189.79129 432.56067
|
|
7135.0000 -194.21390 -189.87592 4.33798 1.91378 -189.86253 431.26303
|
|
7140.0000 -194.10886 -190.35267 3.75620 1.90937 -189.94169 431.01717
|
|
7145.0000 -194.25002 -189.63674 4.61328 1.91806 -189.78585 438.24211
|
|
7150.0000 -194.52257 -189.99275 4.52981 1.93413 -189.49739 452.26914
|
|
7155.0000 -194.62551 -189.89837 4.72714 1.91407 -189.85744 431.92749
|
|
7160.0000 -194.02288 -189.59069 4.43219 1.92164 -189.72155 442.29846
|
|
7165.0000 -194.21090 -189.73473 4.47617 1.93514 -189.47938 446.04405
|
|
7170.0000 -194.30979 -190.55088 3.75891 1.89970 -190.11513 421.35820
|
|
7175.0000 -194.46320 -190.90345 3.55975 1.88887 -190.30950 408.89209
|
|
7180.0000 -194.84083 -190.33714 4.50368 1.86506 -190.73678 392.86719
|
|
7185.0000 -193.56421 -189.23869 4.32552 1.91118 -189.90930 424.76487
|
|
7190.0000 -193.94901 -188.92241 5.02660 1.96515 -188.94095 476.69117
|
|
7195.0000 -193.33990 -188.54120 4.79870 1.97720 -188.72463 474.29982
|
|
7200.0000 -193.85771 -189.69131 4.16640 1.94130 -189.36884 443.59485
|
|
7205.0000 -193.52301 -189.40636 4.11666 1.92372 -189.68418 422.55880
|
|
7210.0000 -193.39281 -189.23481 4.15800 1.93283 -189.52071 415.53931
|
|
7215.0000 -193.89426 -189.53967 4.35459 1.93749 -189.43716 427.26682
|
|
7220.0000 -193.87627 -189.39305 4.48323 1.97302 -188.79975 474.96859
|
|
7225.0000 -193.26939 -188.85554 4.41385 1.96913 -188.86956 473.85673
|
|
7230.0000 -194.50982 -190.63102 3.87880 1.91041 -189.92298 433.78190
|
|
7235.0000 -193.74389 -188.69726 5.04664 1.93425 -189.49521 447.53445
|
|
7240.0000 -193.86891 -189.49268 4.37622 1.94412 -189.31824 454.15025
|
|
7245.0000 -193.57314 -189.55245 4.02069 1.91721 -189.80098 433.43540
|
|
7250.0000 -193.94812 -189.34144 4.60668 1.93505 -189.48092 451.51535
|
|
FREEZING PROCESS: loop number 30 T-loop= 409.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 409.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.76871 -0.94324 1.41134
|
|
force_rgl> df(natom) -0.53132 3.02019 0.79444
|
|
7255.0000 -194.11194 -190.30424 3.80770 1.90675 -189.98879 425.42028
|
|
7260.0000 -194.36703 -190.40051 3.96652 1.91836 -189.78039 436.13968
|
|
7265.0000 -193.98450 -190.36193 3.62257 1.89929 -190.12249 415.79580
|
|
7270.0000 -195.36611 -192.23876 3.12735 1.85084 -190.99194 381.04713
|
|
7275.0000 -194.82374 -191.11027 3.71348 1.81060 -191.71388 347.47615
|
|
7280.0000 -194.30228 -190.19174 4.11054 1.87496 -190.55918 404.74211
|
|
7285.0000 -194.65364 -190.62249 4.03115 1.87320 -190.59062 400.92520
|
|
7290.0000 -194.90091 -190.55645 4.34446 1.89809 -190.14417 421.90335
|
|
7295.0000 -193.88637 -189.89307 3.99330 1.90119 -190.08847 421.14939
|
|
7300.0000 -194.34425 -189.57262 4.77163 1.92359 -189.68653 437.93481
|
|
7305.0000 -194.48445 -190.79997 3.68448 1.88990 -190.29102 413.26781
|
|
7310.0000 -193.65607 -189.88279 3.77328 1.87937 -190.47999 404.12302
|
|
7315.0000 -194.39059 -190.40067 3.98992 1.87719 -190.51909 403.45517
|
|
7320.0000 -194.36753 -190.33062 4.03692 1.88836 -190.31873 411.75628
|
|
7325.0000 -194.65271 -190.84165 3.81106 1.87613 -190.53808 404.68219
|
|
7330.0000 -193.97244 -189.16270 4.80975 1.87704 -190.52183 406.34210
|
|
7335.0000 -193.75848 -189.79730 3.96118 1.93731 -189.44038 454.34688
|
|
7340.0000 -194.67242 -190.79779 3.87463 1.89931 -190.12227 418.10120
|
|
7345.0000 -194.65310 -190.60970 4.04339 1.87877 -190.49073 401.61484
|
|
7350.0000 -194.82196 -190.78245 4.03952 1.87013 -190.64570 400.27799
|
|
7355.0000 -195.37142 -191.50467 3.86675 1.85665 -190.88764 385.91809
|
|
7360.0000 -194.61397 -191.27824 3.33573 1.82771 -191.40681 361.14655
|
|
7365.0000 -194.87698 -190.71164 4.16534 1.83087 -191.35018 367.29138
|
|
7370.0000 -194.52989 -191.01198 3.51790 1.84745 -191.05270 373.51861
|
|
7375.0000 -193.55349 -188.98171 4.57178 1.89543 -190.19183 417.20690
|
|
7380.0000 -194.02651 -189.88051 4.14600 1.94125 -189.36965 454.92800
|
|
7385.0000 -194.55002 -190.87185 3.67817 1.89435 -190.21128 414.25704
|
|
7390.0000 -194.49398 -189.91210 4.58188 1.87731 -190.51686 401.20717
|
|
7395.0000 -194.46431 -190.34015 4.12416 1.89434 -190.21138 413.18294
|
|
7400.0000 -193.99592 -189.79734 4.19858 1.90238 -190.06719 415.44465
|
|
7405.0000 -193.27847 -188.18860 5.08988 1.98281 -188.62394 488.01497
|
|
7410.0000 -194.89466 -191.06586 3.82881 1.93291 -189.51927 444.85883
|
|
7415.0000 -194.60175 -191.32349 3.27826 1.82951 -191.37460 366.21831
|
|
7420.0000 -193.47855 -189.42727 4.05128 1.91067 -189.91840 432.86509
|
|
7425.0000 -193.57669 -188.96049 4.61620 1.97146 -188.82766 480.04135
|
|
7430.0000 -194.03710 -190.44617 3.59093 1.92036 -189.74454 436.22027
|
|
7435.0000 -194.20779 -190.19375 4.01404 1.88092 -190.45216 403.63531
|
|
7440.0000 -194.08514 -190.16175 3.92339 1.88235 -190.42648 406.80376
|
|
7445.0000 -195.07508 -190.64060 4.43448 1.91066 -189.91849 423.74989
|
|
7450.0000 -193.78815 -190.25106 3.53709 1.88520 -190.37541 409.03259
|
|
7455.0000 -194.55554 -189.92429 4.63125 1.88810 -190.32331 412.27974
|
|
7460.0000 -194.16608 -190.04655 4.11953 1.89655 -190.17177 417.66233
|
|
7465.0000 -194.39928 -190.42164 3.97764 1.88397 -190.39750 406.58487
|
|
7470.0000 -194.14579 -190.45100 3.69479 1.89252 -190.24408 420.14938
|
|
7475.0000 -194.62159 -190.54768 4.07391 1.88368 -190.40265 404.09743
|
|
7480.0000 -193.93283 -189.41095 4.52188 1.93411 -189.49783 454.35782
|
|
7485.0000 -194.41807 -189.87082 4.54725 1.92285 -189.69982 440.65288
|
|
7490.0000 -194.27114 -190.21860 4.05254 1.89270 -190.24086 421.83141
|
|
7495.0000 -194.99188 -190.96508 4.02679 1.86855 -190.67418 394.75012
|
|
7500.0000 -193.52547 -189.60119 3.92428 1.89664 -190.17005 405.25641
|
|
FREEZING PROCESS: loop number 31 T-loop= 384.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 384.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.27731 0.58975 0.70611
|
|
force_rgl> df(natom) 1.25772 0.71960 -2.09428
|
|
7505.0000 -194.97978 -190.94456 4.03521 1.86975 -190.65255 399.25595
|
|
7510.0000 -195.11590 -191.55543 3.56048 1.84454 -191.10495 378.93573
|
|
7515.0000 -194.57371 -191.70885 2.86486 1.82789 -191.40370 360.51251
|
|
7520.0000 -195.77505 -192.16754 3.60751 1.81530 -191.62945 348.40121
|
|
7525.0000 -195.70917 -192.31188 3.39728 1.79063 -192.07221 329.08454
|
|
7530.0000 -195.19046 -191.68558 3.50488 1.80692 -191.77985 345.46272
|
|
7535.0000 -195.57770 -191.83805 3.73965 1.81787 -191.58342 353.32423
|
|
7540.0000 -195.14300 -190.81060 4.33240 1.81862 -191.56993 357.60362
|
|
7545.0000 -194.61193 -191.01443 3.59751 1.83522 -191.27216 366.32449
|
|
7550.0000 -195.12194 -191.27575 3.84618 1.84918 -191.02161 378.40942
|
|
7555.0000 -195.02798 -191.50452 3.52346 1.82123 -191.52312 353.34944
|
|
7560.0000 -194.53114 -190.33324 4.19790 1.84783 -191.04584 378.78678
|
|
7565.0000 -194.36881 -190.53781 3.83100 1.88160 -190.44001 403.24200
|
|
7570.0000 -195.22987 -190.97689 4.25297 1.86216 -190.78877 393.71787
|
|
7575.0000 -194.36036 -190.83312 3.52724 1.85541 -190.90986 389.62591
|
|
7580.0000 -194.82537 -191.49301 3.33236 1.84388 -191.11676 378.26122
|
|
7585.0000 -194.96861 -191.41984 3.54876 1.81085 -191.70939 347.79708
|
|
7590.0000 -194.36514 -190.91039 3.45475 1.82913 -191.38130 365.83424
|
|
7595.0000 -195.21930 -191.25842 3.96088 1.83668 -191.24593 367.78851
|
|
7600.0000 -195.03620 -191.43996 3.59625 1.82657 -191.42736 360.63364
|
|
7605.0000 -194.75118 -191.49139 3.25980 1.80753 -191.76898 346.49395
|
|
7610.0000 -195.53099 -191.43650 4.09449 1.82530 -191.45009 362.11384
|
|
7615.0000 -195.35372 -191.74841 3.60532 1.82545 -191.44742 361.15671
|
|
7620.0000 -194.60417 -190.95422 3.64995 1.82880 -191.38735 362.00458
|
|
7625.0000 -194.44513 -190.65402 3.79111 1.88127 -190.44587 407.76407
|
|
7630.0000 -194.46078 -190.82973 3.63105 1.87523 -190.55418 400.68940
|
|
7635.0000 -194.66759 -191.08259 3.58500 1.86321 -190.76990 387.05826
|
|
7640.0000 -194.63335 -191.33717 3.29617 1.82047 -191.53673 356.34103
|
|
7645.0000 -194.68465 -191.56677 3.11788 1.84298 -191.13280 374.76296
|
|
7650.0000 -194.95795 -190.94753 4.01042 1.83456 -191.28397 368.64822
|
|
7655.0000 -194.89140 -190.83378 4.05762 1.86251 -190.78248 388.81677
|
|
7660.0000 -194.73631 -190.74464 3.99168 1.86028 -190.82239 388.83947
|
|
7665.0000 -194.62075 -190.61273 4.00802 1.88817 -190.32204 411.29416
|
|
7670.0000 -194.87899 -191.12581 3.75319 1.86283 -190.77680 391.02066
|
|
7675.0000 -194.75323 -190.69721 4.05602 1.86936 -190.65963 395.97326
|
|
7680.0000 -194.30958 -190.58924 3.72034 1.87648 -190.53175 400.56536
|
|
7685.0000 -194.83293 -191.35577 3.47716 1.85675 -190.88585 388.69295
|
|
7690.0000 -195.05791 -191.27315 3.78476 1.83810 -191.22048 369.85954
|
|
7695.0000 -194.96953 -191.41988 3.54966 1.82000 -191.54524 354.96787
|
|
7700.0000 -194.81608 -191.55450 3.26159 1.83890 -191.20603 374.43087
|
|
7705.0000 -195.20035 -191.05729 4.14306 1.83713 -191.23791 368.71828
|
|
7710.0000 -194.86574 -190.81403 4.05171 1.84425 -191.11011 375.10979
|
|
7715.0000 -195.29251 -191.52374 3.76877 1.83672 -191.24517 368.64634
|
|
7720.0000 -194.55039 -190.85555 3.69484 1.85107 -190.98767 379.20107
|
|
7725.0000 -194.62811 -191.09907 3.52904 1.85648 -190.89066 386.69178
|
|
7730.0000 -195.12596 -191.45383 3.67213 1.85811 -190.86141 387.13182
|
|
7735.0000 -195.17925 -192.05002 3.12923 1.81722 -191.59504 349.36924
|
|
7740.0000 -195.32842 -191.58589 3.74253 1.80372 -191.83727 341.38318
|
|
7745.0000 -195.47815 -192.18402 3.29414 1.82018 -191.54198 358.24982
|
|
7750.0000 -194.71956 -191.49213 3.22742 1.79931 -191.91634 338.96708
|
|
FREEZING PROCESS: loop number 32 T-loop= 359.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 359.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48952 -1.22542 -0.27621
|
|
force_rgl> df(natom) -1.09527 0.18703 -0.67499
|
|
7755.0000 -195.11231 -191.25012 3.86219 1.83621 -191.25431 373.47295
|
|
7760.0000 -194.69600 -191.18205 3.51395 1.82834 -191.39560 362.79654
|
|
7765.0000 -194.71045 -190.83004 3.88041 1.85581 -190.90263 383.93889
|
|
7770.0000 -195.27284 -191.87762 3.39523 1.83806 -191.22122 369.88113
|
|
7775.0000 -195.35792 -191.63011 3.72781 1.81368 -191.65855 352.16029
|
|
7780.0000 -194.16792 -190.36909 3.79883 1.84215 -191.14781 371.66285
|
|
7785.0000 -194.47624 -190.35495 4.12129 1.88449 -190.38807 407.58860
|
|
7790.0000 -194.91923 -190.98663 3.93261 1.88006 -190.46751 407.57226
|
|
7795.0000 -194.79472 -191.52931 3.26541 1.82546 -191.44717 360.66154
|
|
7800.0000 -194.94520 -191.30875 3.63645 1.82124 -191.52297 359.16161
|
|
7805.0000 -194.94864 -191.30113 3.64751 1.83385 -191.29661 366.46422
|
|
7810.0000 -194.41255 -190.69812 3.71443 1.83365 -191.30026 367.35054
|
|
7815.0000 -194.28218 -190.92711 3.35508 1.84934 -191.01878 378.81317
|
|
7820.0000 -194.70366 -190.81268 3.89097 1.85507 -190.91589 384.15221
|
|
7825.0000 -194.59319 -191.22547 3.36772 1.84512 -191.09447 374.76375
|
|
7830.0000 -195.02560 -191.19897 3.82664 1.85419 -190.93167 381.93691
|
|
7835.0000 -194.76908 -191.71024 3.05884 1.81588 -191.61918 350.33060
|
|
7840.0000 -195.05807 -191.83968 3.21839 1.81122 -191.70268 352.73528
|
|
7845.0000 -195.28199 -192.15000 3.13200 1.78337 -192.20236 324.62573
|
|
7850.0000 -195.30768 -191.70773 3.59995 1.83568 -191.26381 364.25837
|
|
7855.0000 -194.90427 -191.89723 3.00704 1.81355 -191.66099 345.95782
|
|
7860.0000 -195.46087 -192.26403 3.19684 1.79273 -192.03443 331.29742
|
|
7865.0000 -195.19139 -192.20192 2.98947 1.77988 -192.26500 320.21595
|
|
7870.0000 -194.70865 -191.28599 3.42266 1.82052 -191.53583 353.61247
|
|
7875.0000 -195.01391 -191.81839 3.19552 1.83342 -191.30446 365.52741
|
|
7880.0000 -195.16231 -191.89190 3.27041 1.81577 -191.62100 352.43785
|
|
7885.0000 -195.37130 -191.90124 3.47006 1.80383 -191.83540 342.30061
|
|
7890.0000 -195.42573 -191.67540 3.75032 1.82209 -191.50769 358.57634
|
|
7895.0000 -195.07601 -191.71447 3.36153 1.81448 -191.64424 351.31294
|
|
7900.0000 -194.71631 -191.28854 3.42778 1.83625 -191.25369 370.72248
|
|
7905.0000 -194.18618 -190.45747 3.72871 1.85875 -190.84998 388.27378
|
|
7910.0000 -195.36020 -191.29875 4.06145 1.84789 -191.04483 377.36910
|
|
7915.0000 -194.67230 -190.92255 3.74975 1.82567 -191.44343 363.48096
|
|
7920.0000 -194.59258 -191.50891 3.08367 1.84269 -191.13801 375.49538
|
|
7925.0000 -194.90503 -191.91162 2.99341 1.83889 -191.20622 371.29488
|
|
7930.0000 -195.00242 -191.53860 3.46382 1.81620 -191.61336 350.12455
|
|
7935.0000 -195.07949 -192.00178 3.07771 1.80078 -191.89006 338.03513
|
|
7940.0000 -195.09691 -191.48884 3.60807 1.81462 -191.64174 350.21496
|
|
7945.0000 -195.38927 -192.20160 3.18767 1.79455 -192.00176 334.03526
|
|
7950.0000 -194.72066 -190.87140 3.84925 1.81752 -191.58974 353.05801
|
|
7955.0000 -195.14167 -191.23276 3.90891 1.86244 -190.78379 387.41046
|
|
7960.0000 -194.93158 -191.06044 3.87113 1.83477 -191.28016 369.59074
|
|
7965.0000 -195.04910 -191.03747 4.01163 1.84580 -191.08233 377.07728
|
|
7970.0000 -194.56878 -191.15528 3.41350 1.83288 -191.31415 369.53463
|
|
7975.0000 -194.74231 -191.60298 3.13933 1.82628 -191.43248 360.50035
|
|
7980.0000 -194.84634 -191.01477 3.83157 1.85931 -190.83984 389.84229
|
|
7985.0000 -195.04625 -191.14077 3.90548 1.84971 -191.01217 379.27060
|
|
7990.0000 -195.07952 -191.87114 3.20838 1.81964 -191.55174 356.70710
|
|
7995.0000 -194.83270 -190.99134 3.84136 1.83053 -191.35625 367.32546
|
|
8000.0000 -194.63615 -191.20825 3.42791 1.83603 -191.25758 369.53528
|
|
FREEZING PROCESS: loop number 33 T-loop= 334.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 334.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.67708 -2.51459 -1.15540
|
|
force_rgl> df(natom) 0.65593 1.19385 0.73528
|
|
8005.0000 -195.05988 -191.36326 3.69661 1.82357 -191.48110 358.47368
|
|
8010.0000 -195.31480 -192.28145 3.03335 1.80536 -191.80793 345.48310
|
|
8015.0000 -195.64357 -192.57276 3.07081 1.79001 -192.08330 328.17573
|
|
8020.0000 -195.54453 -192.36242 3.18212 1.77099 -192.42449 312.59886
|
|
8025.0000 -195.54023 -192.46657 3.07366 1.77825 -192.29424 319.45533
|
|
8030.0000 -195.55686 -192.32793 3.22893 1.78159 -192.23431 320.22338
|
|
8035.0000 -195.17690 -191.90604 3.27086 1.78604 -192.15456 326.53329
|
|
8040.0000 -194.87552 -191.48580 3.38972 1.81669 -191.60464 354.23717
|
|
8045.0000 -194.16664 -191.14186 3.02478 1.84672 -191.06582 377.16996
|
|
8050.0000 -195.49652 -191.91131 3.58521 1.80085 -191.88886 336.33274
|
|
8055.0000 -195.47799 -192.35906 3.11893 1.79346 -192.02137 333.05281
|
|
8060.0000 -195.22573 -192.18562 3.04010 1.78094 -192.24598 321.35843
|
|
8065.0000 -195.10920 -192.08049 3.02871 1.81709 -191.59738 352.99916
|
|
8070.0000 -194.98341 -191.88580 3.09762 1.80752 -191.76915 345.34434
|
|
8075.0000 -195.31383 -192.38790 2.92593 1.78747 -192.12892 327.60182
|
|
8080.0000 -194.71807 -191.45789 3.26018 1.77838 -192.29186 320.07598
|
|
8085.0000 -195.32859 -192.16301 3.16558 1.82082 -191.53056 352.01331
|
|
8090.0000 -195.65005 -192.34117 3.30888 1.78235 -192.22067 325.13572
|
|
8095.0000 -195.40855 -192.64006 2.76850 1.77942 -192.27325 321.15294
|
|
8100.0000 -195.03195 -192.19289 2.83906 1.76168 -192.59156 306.88542
|
|
8105.0000 -195.59258 -192.74675 2.84583 1.78097 -192.24549 325.35707
|
|
8110.0000 -195.45286 -192.35615 3.09671 1.76020 -192.61818 303.16993
|
|
8115.0000 -195.16478 -192.01085 3.15393 1.79177 -192.05173 333.06879
|
|
8120.0000 -194.96497 -191.52626 3.43871 1.80099 -191.88631 337.33837
|
|
8125.0000 -195.43587 -192.57677 2.85910 1.77739 -192.30969 321.24392
|
|
8130.0000 -194.77865 -191.37273 3.40592 1.79288 -192.03179 333.05557
|
|
8135.0000 -194.74393 -191.26644 3.47749 1.82275 -191.49584 359.43015
|
|
8140.0000 -194.51548 -191.12921 3.38627 1.81971 -191.55049 356.12537
|
|
8145.0000 -195.50600 -191.69657 3.80943 1.82196 -191.51011 356.12208
|
|
8150.0000 -195.12361 -192.16216 2.96144 1.79042 -192.07585 332.80530
|
|
8155.0000 -195.70954 -192.30440 3.40514 1.77290 -192.39034 316.25865
|
|
8160.0000 -195.42244 -191.78282 3.63963 1.80341 -191.84277 342.98961
|
|
8165.0000 -195.09783 -191.45134 3.64649 1.81832 -191.57529 357.62166
|
|
8170.0000 -195.34683 -191.53183 3.81500 1.81874 -191.56783 355.92805
|
|
8175.0000 -195.89161 -192.42962 3.46198 1.79684 -191.96074 336.49020
|
|
8180.0000 -195.02547 -191.59755 3.42791 1.79345 -192.02148 330.95291
|
|
8185.0000 -195.56839 -191.78919 3.77919 1.81131 -191.70118 350.58607
|
|
8190.0000 -195.25638 -192.48844 2.76794 1.78910 -192.09952 328.17111
|
|
8195.0000 -195.02269 -191.37638 3.64631 1.78488 -192.17535 327.51899
|
|
8200.0000 -195.64476 -192.18847 3.45629 1.79813 -191.93764 337.29936
|
|
8205.0000 -195.53007 -192.16187 3.36820 1.78159 -192.23428 321.50148
|
|
8210.0000 -194.90050 -191.62423 3.27628 1.80003 -191.90358 339.59963
|
|
8215.0000 -194.60685 -191.38339 3.22347 1.81235 -191.68251 349.43343
|
|
8220.0000 -195.23043 -191.55559 3.67483 1.82304 -191.49073 360.75535
|
|
8225.0000 -195.00545 -192.19034 2.81511 1.80887 -191.74493 343.28524
|
|
8230.0000 -196.19370 -192.49289 3.70081 1.78476 -192.17751 321.79330
|
|
8235.0000 -195.27816 -192.00881 3.26935 1.77825 -192.29429 321.95159
|
|
8240.0000 -195.20954 -192.16722 3.04232 1.79526 -191.98904 336.99655
|
|
8245.0000 -195.56824 -192.23623 3.33202 1.77496 -192.35336 317.68904
|
|
8250.0000 -194.72832 -191.49522 3.23310 1.81470 -191.64034 350.67469
|
|
FREEZING PROCESS: loop number 34 T-loop= 309.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 309.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.53181 0.24530 -0.93877
|
|
force_rgl> df(natom) -2.21725 0.24182 1.48164
|
|
8255.0000 -195.42116 -192.21502 3.20615 1.80760 -191.76773 346.47987
|
|
8260.0000 -195.86246 -192.63098 3.23147 1.77833 -192.29283 320.54558
|
|
8265.0000 -196.03565 -193.31565 2.72000 1.76611 -192.51206 312.99451
|
|
8270.0000 -195.75810 -192.70809 3.05001 1.75800 -192.65763 302.01962
|
|
8275.0000 -195.63272 -192.60109 3.03163 1.77526 -192.34784 322.14977
|
|
8280.0000 -195.50241 -192.36470 3.13771 1.76259 -192.57520 309.33258
|
|
8285.0000 -195.86687 -193.11143 2.75544 1.75070 -192.78868 298.36179
|
|
8290.0000 -195.85422 -192.67971 3.17451 1.75846 -192.64931 305.71093
|
|
8295.0000 -196.17960 -193.61754 2.56205 1.73597 -193.05284 284.46611
|
|
8300.0000 -196.05074 -193.43697 2.61377 1.71557 -193.41891 267.64670
|
|
8305.0000 -196.07585 -193.41726 2.65859 1.71815 -193.37262 270.93818
|
|
8310.0000 -195.49519 -192.85467 2.64053 1.74243 -192.93694 291.22327
|
|
8315.0000 -195.81862 -192.35898 3.45964 1.75443 -192.72171 301.80347
|
|
8320.0000 -195.17598 -192.36029 2.81569 1.77325 -192.38401 315.88948
|
|
8325.0000 -195.52775 -192.23275 3.29500 1.77780 -192.30238 319.62378
|
|
8330.0000 -195.35351 -192.48294 2.87058 1.75226 -192.76065 298.13669
|
|
8335.0000 -195.31236 -192.25576 3.05660 1.76948 -192.45161 312.96049
|
|
8340.0000 -195.62775 -192.63548 2.99227 1.78633 -192.14923 325.32673
|
|
8345.0000 -195.51258 -192.37254 3.14004 1.77333 -192.38262 313.95279
|
|
8350.0000 -195.56455 -192.83636 2.72819 1.77406 -192.36941 317.21153
|
|
8355.0000 -195.26596 -192.15531 3.11066 1.76726 -192.49149 308.87735
|
|
8360.0000 -195.29792 -192.11610 3.18182 1.79611 -191.97389 336.78180
|
|
8365.0000 -195.34986 -192.83196 2.51791 1.77405 -192.36960 315.55020
|
|
8370.0000 -195.81558 -192.36591 3.44967 1.75195 -192.76616 297.80320
|
|
8375.0000 -195.62332 -192.99943 2.62389 1.74149 -192.95377 292.21857
|
|
8380.0000 -195.58585 -192.16815 3.41769 1.76857 -192.46803 313.01031
|
|
8385.0000 -195.92273 -193.38126 2.54146 1.73542 -193.06279 282.84256
|
|
8390.0000 -195.94937 -193.17843 2.77094 1.71506 -193.42806 267.13668
|
|
8395.0000 -195.69574 -192.64656 3.04918 1.73244 -193.11630 280.72030
|
|
8400.0000 -195.37542 -192.12413 3.25129 1.76622 -192.51008 310.78883
|
|
8405.0000 -195.58647 -192.47261 3.11386 1.78000 -192.26285 323.86579
|
|
8410.0000 -195.38365 -192.80435 2.57929 1.76098 -192.60416 305.32022
|
|
8415.0000 -195.14552 -191.87027 3.27524 1.75409 -192.72777 302.35549
|
|
8420.0000 -195.28321 -191.88637 3.39683 1.79707 -191.95657 335.96716
|
|
8425.0000 -196.02012 -192.69637 3.32376 1.78503 -192.17258 326.68681
|
|
8430.0000 -195.26950 -192.41554 2.85396 1.75968 -192.62738 305.76461
|
|
8435.0000 -195.43712 -192.46116 2.97596 1.76904 -192.45957 313.52998
|
|
8440.0000 -195.22092 -192.54417 2.67675 1.75921 -192.63585 303.77470
|
|
8445.0000 -195.46284 -192.08889 3.37394 1.77921 -192.27705 322.88002
|
|
8450.0000 -196.01814 -192.88354 3.13460 1.75934 -192.63359 304.43335
|
|
8455.0000 -195.65402 -192.46956 3.18446 1.77309 -192.38688 316.14751
|
|
8460.0000 -196.25253 -193.21347 3.03906 1.75173 -192.77005 298.33065
|
|
8465.0000 -195.79574 -192.90237 2.89337 1.75324 -192.74301 299.49629
|
|
8470.0000 -195.68962 -192.75480 2.93481 1.77055 -192.43236 315.57612
|
|
8475.0000 -195.26718 -192.23194 3.03524 1.77482 -192.35591 316.20048
|
|
8480.0000 -195.88797 -192.76760 3.12036 1.76685 -192.49877 308.41689
|
|
8485.0000 -195.83948 -192.95514 2.88434 1.74995 -192.80196 295.56456
|
|
8490.0000 -195.48103 -192.67666 2.80437 1.75503 -192.71084 299.79106
|
|
8495.0000 -195.71722 -192.85777 2.85946 1.74941 -192.81167 294.31998
|
|
8500.0000 -195.56957 -192.34399 3.22558 1.75972 -192.62677 303.28581
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 13 [min], 59.6852395 [s].
|
|
main_MD> Deallocating global variables
|