1649 lines
162 KiB
Plaintext
1649 lines
162 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_53.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 = 53 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1450
|
|
main_MD> Size of nv and nvoiz: 53 5300
|
|
main_MD> Size of nv and nvoiz: 53 5300
|
|
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 = 53
|
|
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> 0.16027024081828903 4.7585406507864518E-002 -0.11288786836092989 initial drift of cluster / NP1 for coalescence
|
|
init> 0.33086366193937661 0.31761569150196001 0.28290301210292468 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.4640805178970816E-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) 1.70168 -4.33313 1.42794
|
|
force_rgl> df(natom) -1.43150 -1.29431 2.47862
|
|
preparo> THERMALIZATION PROCESS AT 1043.1909640130943
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -116.12641571135569 10.095844496606500 -126.22226020796219 6.1074022319305033E-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 29
|
|
FREEZING PROCESS: loop number 1 T-loop= 1016.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1016.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.46396 -0.53619 -1.27774
|
|
force_rgl> df(natom) 0.73098 1.48565 2.01121
|
|
5.0000 -125.50629 -118.67201 6.83428 2.84932 -116.14702 1108.73153
|
|
10.0000 -125.08970 -118.28956 6.80014 2.61479 -119.45620 945.18843
|
|
15.0000 -125.73309 -118.71356 7.01953 2.73496 -117.76064 1037.30338
|
|
20.0000 -125.53260 -119.22805 6.30456 2.63385 -119.18726 966.81780
|
|
25.0000 -124.51517 -117.67181 6.84336 2.69519 -118.32167 967.02266
|
|
30.0000 -124.96651 -119.16756 5.79895 2.64107 -119.08540 953.77433
|
|
35.0000 -123.43765 -116.06996 7.36769 2.71362 -118.06175 1035.14900
|
|
40.0000 -122.85040 -115.20048 7.64992 2.87363 -115.80400 1153.33142
|
|
45.0000 -125.26661 -118.09199 7.17461 2.83194 -116.39224 1076.75396
|
|
50.0000 -127.04712 -119.58658 7.46054 2.68592 -118.45255 1033.47407
|
|
55.0000 -126.44156 -119.32359 7.11796 2.64247 -119.06565 967.63022
|
|
60.0000 -125.31732 -117.86590 7.45141 2.65869 -118.83666 973.33794
|
|
65.0000 -126.05675 -119.21694 6.83981 2.61945 -119.39041 987.58855
|
|
70.0000 -125.11987 -118.73072 6.38916 2.71277 -118.07369 1020.18862
|
|
75.0000 -124.75496 -118.13307 6.62189 2.67041 -118.67139 991.35374
|
|
80.0000 -125.21049 -118.44415 6.76634 2.64575 -119.01936 992.32122
|
|
85.0000 -124.52740 -116.55461 7.97279 2.75762 -117.44079 1035.04134
|
|
90.0000 -123.26299 -115.07634 8.18665 2.84707 -116.17869 1118.10842
|
|
95.0000 -125.42119 -117.31795 8.10324 2.83929 -116.28847 1128.35632
|
|
100.0000 -123.92728 -117.20395 6.72332 2.71544 -118.03596 1015.27238
|
|
105.0000 -124.36950 -118.52084 5.84866 2.71592 -118.02916 1013.43341
|
|
110.0000 -126.74681 -120.14322 6.60359 2.67858 -118.55602 1033.58779
|
|
115.0000 -126.04905 -120.18974 5.85931 2.57252 -120.05256 939.22979
|
|
120.0000 -127.40651 -120.02611 7.38040 2.56196 -120.20153 939.77511
|
|
125.0000 -125.28992 -119.09815 6.19177 2.67981 -118.53867 1011.29024
|
|
130.0000 -123.60732 -116.70563 6.90169 2.73108 -117.81526 1057.63601
|
|
135.0000 -125.55019 -118.48369 7.06650 2.73778 -117.72079 1066.06656
|
|
140.0000 -123.70775 -115.87823 7.82953 2.72325 -117.92577 1036.17916
|
|
145.0000 -125.76699 -119.14229 6.62470 2.81373 -116.64920 1088.14788
|
|
150.0000 -124.55672 -117.40230 7.15443 2.70671 -118.15916 1000.94394
|
|
155.0000 -123.92672 -117.75410 6.17262 2.73439 -117.76862 1027.35616
|
|
160.0000 -124.04381 -116.50374 7.54006 2.85354 -116.08748 1088.95693
|
|
165.0000 -124.33934 -116.45498 7.88436 2.81173 -116.67739 1095.09481
|
|
170.0000 -124.78509 -118.03392 6.75117 2.75739 -117.44404 1030.52279
|
|
175.0000 -125.10487 -118.68102 6.42385 2.70100 -118.23972 984.66023
|
|
180.0000 -126.44496 -120.22156 6.22340 2.64595 -119.01645 993.10769
|
|
185.0000 -124.81545 -118.69294 6.12251 2.63116 -119.22522 927.95523
|
|
190.0000 -124.21755 -118.51528 5.70227 2.62790 -119.27114 931.75032
|
|
195.0000 -123.47919 -116.34225 7.13693 2.73072 -117.82043 1018.71838
|
|
200.0000 -125.00489 -117.95564 7.04926 2.74315 -117.64496 1023.81640
|
|
205.0000 -124.63204 -117.92618 6.70586 2.71584 -118.03038 1042.70036
|
|
210.0000 -125.66394 -117.93853 7.72541 2.68123 -118.51872 951.46462
|
|
215.0000 -123.92352 -117.12297 6.80055 2.70650 -118.16208 1037.08608
|
|
220.0000 -123.66475 -117.03465 6.63010 2.84107 -116.26338 1128.14641
|
|
225.0000 -124.79170 -117.37597 7.41572 2.75452 -117.48462 1044.39917
|
|
230.0000 -124.55783 -116.72231 7.83552 2.81248 -116.66681 1097.17951
|
|
235.0000 -125.45217 -117.90528 7.54688 2.73871 -117.70765 1002.12700
|
|
240.0000 -125.37295 -117.97885 7.39410 2.68456 -118.47176 1028.01694
|
|
245.0000 -124.35198 -117.87193 6.48005 2.72551 -117.89390 1013.28645
|
|
250.0000 -123.89118 -118.63362 5.25756 2.68564 -118.45647 993.69851
|
|
FREEZING PROCESS: loop number 2 T-loop= 991.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 991.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.29601 1.72146 0.77555
|
|
force_rgl> df(natom) -4.55548 -1.29805 -2.14243
|
|
255.0000 -125.70943 -119.77062 5.93880 2.65679 -118.86349 960.04152
|
|
260.0000 -124.94150 -116.87277 8.06873 2.66435 -118.75689 979.18740
|
|
265.0000 -123.96622 -116.49872 7.46750 2.76946 -117.27378 1064.47046
|
|
270.0000 -125.57163 -118.95019 6.62144 2.73725 -117.72828 1013.97814
|
|
275.0000 -125.23087 -119.06418 6.16669 2.66762 -118.71070 990.25186
|
|
280.0000 -125.76377 -118.95246 6.81131 2.60868 -119.54237 941.33084
|
|
285.0000 -123.33386 -117.17262 6.16125 2.62257 -119.34637 971.42621
|
|
290.0000 -124.42767 -117.84624 6.58143 2.72466 -117.90586 1021.97235
|
|
295.0000 -125.59946 -118.93788 6.66158 2.72628 -117.88311 1028.11183
|
|
300.0000 -124.43325 -118.14304 6.29021 2.70021 -118.25087 1019.60220
|
|
305.0000 -124.75235 -118.62495 6.12740 2.77587 -117.18339 1031.78117
|
|
310.0000 -126.02166 -119.01726 7.00440 2.63416 -119.18278 975.40957
|
|
315.0000 -126.07967 -119.04725 7.03242 2.69174 -118.37045 1022.31078
|
|
320.0000 -125.38560 -119.87050 5.51510 2.67344 -118.62858 989.47772
|
|
325.0000 -126.88805 -120.12381 6.76424 2.60965 -119.52861 969.02871
|
|
330.0000 -124.88719 -118.03836 6.84883 2.57859 -119.96690 892.84529
|
|
335.0000 -124.81559 -117.45857 7.35702 2.73780 -117.72050 1063.20281
|
|
340.0000 -124.97030 -117.08305 7.88725 2.71668 -118.01854 1007.62181
|
|
345.0000 -125.08838 -117.68940 7.39898 2.75080 -117.53706 984.63139
|
|
350.0000 -124.96951 -116.98955 7.97996 2.77641 -117.17569 1073.82343
|
|
355.0000 -124.19759 -118.20713 5.99047 2.74675 -117.59425 1008.46140
|
|
360.0000 -125.07247 -118.33557 6.73690 2.69926 -118.26432 1013.63433
|
|
365.0000 -125.95646 -119.67257 6.28388 2.67147 -118.65643 972.41383
|
|
370.0000 -125.15995 -117.66548 7.49447 2.69354 -118.34502 984.21639
|
|
375.0000 -125.78758 -117.73561 8.05197 2.73537 -117.75476 1031.49384
|
|
380.0000 -126.23992 -120.06863 6.17129 2.64089 -119.08782 981.87915
|
|
385.0000 -123.97695 -116.19129 7.78566 2.66816 -118.70316 983.00074
|
|
390.0000 -125.34875 -116.12578 9.22297 2.82538 -116.48481 1090.68504
|
|
395.0000 -125.98772 -119.15020 6.83752 2.74122 -117.67227 1053.13419
|
|
400.0000 -126.02530 -118.54204 7.48327 2.66701 -118.71928 1000.12039
|
|
405.0000 -125.07871 -118.02910 7.04961 2.65405 -118.90226 980.17074
|
|
410.0000 -125.19255 -118.20704 6.98551 2.73954 -117.69597 1038.24375
|
|
415.0000 -126.19928 -120.67672 5.52256 2.64404 -119.04341 998.71253
|
|
420.0000 -125.36543 -118.84396 6.52147 2.52044 -120.78742 889.78341
|
|
425.0000 -126.39041 -120.05845 6.33196 2.59177 -119.78095 970.31620
|
|
430.0000 -125.38699 -118.90883 6.47816 2.61553 -119.44573 918.35742
|
|
435.0000 -125.53712 -117.44859 8.08852 2.67760 -118.56989 1003.07882
|
|
440.0000 -124.87618 -117.59403 7.28215 2.79807 -116.87019 1078.80230
|
|
445.0000 -124.24968 -117.82336 6.42633 2.74825 -117.57308 1014.79575
|
|
450.0000 -126.93106 -119.38165 7.54941 2.68959 -118.40076 958.85023
|
|
455.0000 -124.45821 -118.13366 6.32454 2.60319 -119.61985 949.32307
|
|
460.0000 -125.49067 -118.38910 7.10157 2.74263 -117.65235 1028.00914
|
|
465.0000 -123.51365 -116.01846 7.49519 2.76803 -117.29391 1020.60184
|
|
470.0000 -121.86551 -114.49490 7.37061 2.87526 -115.78105 1114.34908
|
|
475.0000 -122.97776 -114.66198 8.31578 2.97504 -114.37317 1226.84325
|
|
480.0000 -123.75265 -115.02948 8.72317 2.91159 -115.26841 1172.31649
|
|
485.0000 -123.13275 -116.75948 6.37326 2.78006 -117.12420 1056.11691
|
|
490.0000 -123.32616 -116.39474 6.93143 2.81054 -116.69419 1100.68580
|
|
495.0000 -125.82850 -119.91253 5.91597 2.66375 -118.76528 981.65756
|
|
500.0000 -124.27360 -117.76953 6.50407 2.70717 -118.15270 992.44517
|
|
FREEZING PROCESS: loop number 3 T-loop= 966.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 966.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.46206 -4.13006 -1.15448
|
|
force_rgl> df(natom) 0.92259 1.75840 0.94393
|
|
505.0000 -123.91636 -117.31174 6.60462 2.72174 -117.94705 1018.77171
|
|
510.0000 -125.65746 -117.91048 7.74698 2.75518 -117.47531 1069.63049
|
|
515.0000 -126.54916 -120.00294 6.54622 2.66315 -118.77385 990.89475
|
|
520.0000 -126.49489 -117.86074 8.63415 2.63369 -119.18943 952.09190
|
|
525.0000 -125.07207 -117.26003 7.81204 2.76899 -117.28037 1096.88103
|
|
530.0000 -124.67636 -116.72344 7.95292 2.81266 -116.66423 1129.93902
|
|
535.0000 -125.64870 -117.56769 8.08101 2.74170 -117.66554 1052.95430
|
|
540.0000 -125.80549 -118.81021 6.99528 2.70310 -118.21005 983.32019
|
|
545.0000 -125.43596 -118.70426 6.73171 2.65930 -118.82807 996.92487
|
|
550.0000 -125.51210 -119.16777 6.34433 2.65894 -118.83321 983.18617
|
|
555.0000 -123.84758 -118.49097 5.35661 2.65573 -118.87854 981.34096
|
|
560.0000 -125.31460 -117.77482 7.53979 2.70382 -118.19990 987.82752
|
|
565.0000 -125.05054 -118.64983 6.40071 2.64157 -119.07828 931.27469
|
|
570.0000 -124.45402 -117.73167 6.72234 2.73868 -117.70812 1006.19665
|
|
575.0000 -124.77503 -117.86227 6.91276 2.68807 -118.42225 985.30258
|
|
580.0000 -124.95079 -116.36434 8.58645 2.74578 -117.60785 1033.78300
|
|
585.0000 -123.64834 -116.75933 6.88901 2.80300 -116.80062 1103.56260
|
|
590.0000 -124.90011 -119.09432 5.80579 2.65111 -118.94362 967.79960
|
|
595.0000 -126.35691 -118.63132 7.72560 2.65178 -118.93427 994.07523
|
|
600.0000 -125.56014 -119.67426 5.88588 2.67402 -118.62049 1009.78761
|
|
605.0000 -126.22916 -119.49517 6.73400 2.57978 -119.95013 950.73014
|
|
610.0000 -126.40624 -120.58339 5.82285 2.63901 -119.11446 974.23859
|
|
615.0000 -127.14452 -121.75736 5.38716 2.49799 -121.10419 873.03846
|
|
620.0000 -125.17047 -119.10644 6.06403 2.54831 -120.39413 885.60133
|
|
625.0000 -126.48127 -120.37012 6.11115 2.59955 -119.67119 920.80946
|
|
630.0000 -126.91920 -120.97332 5.94588 2.59574 -119.72496 913.70090
|
|
635.0000 -125.10209 -119.53747 5.56462 2.58978 -119.80901 945.27178
|
|
640.0000 -125.94592 -120.13144 5.81448 2.60321 -119.61948 938.49375
|
|
645.0000 -124.31682 -118.76737 5.54945 2.63466 -119.17572 962.62410
|
|
650.0000 -127.14459 -120.16941 6.97518 2.58528 -119.87249 945.42402
|
|
655.0000 -127.13536 -120.19002 6.94534 2.54470 -120.44515 908.36838
|
|
660.0000 -126.62201 -120.25564 6.36637 2.56337 -120.18166 901.48606
|
|
665.0000 -126.20747 -119.64643 6.56104 2.55926 -120.23970 871.71699
|
|
670.0000 -126.77188 -120.52907 6.24281 2.60515 -119.59213 942.63195
|
|
675.0000 -124.87533 -119.53266 5.34267 2.57582 -120.00602 904.85820
|
|
680.0000 -125.19274 -117.85325 7.33949 2.62238 -119.34899 958.17357
|
|
685.0000 -127.64200 -120.00341 7.63859 2.69628 -118.30637 1018.63439
|
|
690.0000 -125.85110 -119.37085 6.48025 2.59181 -119.78035 947.51726
|
|
695.0000 -127.07118 -121.08212 5.98907 2.56597 -120.14497 914.20329
|
|
700.0000 -127.38283 -118.52460 8.85823 2.59770 -119.69733 925.77799
|
|
705.0000 -125.55856 -119.34482 6.21373 2.73466 -117.76484 1020.34540
|
|
710.0000 -125.76636 -117.19445 8.57191 2.70183 -118.22801 1026.12971
|
|
715.0000 -124.59129 -117.45095 7.14035 2.76907 -117.27927 1062.32146
|
|
720.0000 -124.49529 -116.89562 7.59967 2.76235 -117.37410 1084.91715
|
|
725.0000 -125.49209 -116.28332 9.20877 2.82832 -116.44328 1138.99411
|
|
730.0000 -124.69811 -117.54833 7.14979 2.76435 -117.34585 1070.46829
|
|
735.0000 -124.46589 -117.63970 6.82619 2.74642 -117.59884 1032.91232
|
|
740.0000 -125.50114 -118.79974 6.70140 2.69494 -118.32520 995.53765
|
|
745.0000 -127.00500 -120.32782 6.67717 2.64078 -119.08939 998.80721
|
|
750.0000 -128.51411 -120.89646 7.61764 2.52500 -120.72302 901.67249
|
|
FREEZING PROCESS: loop number 4 T-loop= 941.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 941.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.25250 2.48655 -0.81585
|
|
force_rgl> df(natom) 0.96998 2.27074 -1.38509
|
|
755.0000 -126.98311 -121.52644 5.45667 2.53402 -120.59585 941.24553
|
|
760.0000 -125.58099 -120.04628 5.53471 2.52343 -120.74524 859.18460
|
|
765.0000 -125.94577 -120.10044 5.84532 2.59692 -119.70828 919.72219
|
|
770.0000 -125.02611 -119.68473 5.34137 2.64462 -119.03526 983.02619
|
|
775.0000 -125.01628 -117.82266 7.19362 2.65975 -118.82173 993.96826
|
|
780.0000 -125.12012 -118.68776 6.43237 2.70556 -118.17534 996.67888
|
|
785.0000 -126.02257 -119.80568 6.21689 2.62390 -119.32754 973.83145
|
|
790.0000 -125.73815 -119.75626 5.98189 2.63379 -119.18803 957.37670
|
|
795.0000 -126.32078 -119.31112 7.00966 2.64595 -119.01653 958.03543
|
|
800.0000 -126.38705 -120.33340 6.05365 2.59763 -119.69825 912.07571
|
|
805.0000 -126.17659 -119.14520 7.03139 2.58562 -119.86771 952.79308
|
|
810.0000 -126.97797 -120.56811 6.40986 2.57614 -120.00154 924.60979
|
|
815.0000 -126.33397 -119.24210 7.09188 2.57435 -120.02679 901.62898
|
|
820.0000 -127.72760 -121.88788 5.83972 2.53017 -120.65006 894.76768
|
|
825.0000 -126.52000 -120.33179 6.18821 2.49031 -121.21246 860.09953
|
|
830.0000 -127.15664 -119.17534 7.98130 2.55950 -120.23634 911.76341
|
|
835.0000 -126.16876 -119.58509 6.58367 2.63203 -119.21284 971.17249
|
|
840.0000 -126.29655 -119.92045 6.37610 2.61139 -119.50410 960.65476
|
|
845.0000 -126.17756 -119.83102 6.34655 2.58739 -119.84272 919.46305
|
|
850.0000 -127.11952 -120.68815 6.43137 2.58199 -119.91896 918.25990
|
|
855.0000 -125.12551 -118.47167 6.65384 2.56738 -120.12510 902.54571
|
|
860.0000 -124.74994 -118.13121 6.61874 2.69991 -118.25519 1011.87721
|
|
865.0000 -126.70192 -120.01173 6.69019 2.62209 -119.35313 958.23122
|
|
870.0000 -125.80590 -119.87388 5.93202 2.55451 -120.30662 900.52678
|
|
875.0000 -125.71704 -120.24092 5.47611 2.58720 -119.84545 921.68993
|
|
880.0000 -127.18813 -121.01642 6.17170 2.52173 -120.76913 880.09633
|
|
885.0000 -125.00787 -120.34315 4.66472 2.55398 -120.31409 922.45683
|
|
890.0000 -127.88463 -121.33723 6.54740 2.51517 -120.86177 893.49466
|
|
895.0000 -127.40210 -119.76641 7.63569 2.52838 -120.67530 910.41700
|
|
900.0000 -126.23400 -119.19351 7.04049 2.57845 -119.96889 943.59173
|
|
905.0000 -127.56340 -120.30644 7.25696 2.61786 -119.41284 992.67627
|
|
910.0000 -125.15597 -118.10312 7.05286 2.63346 -119.19274 958.53552
|
|
915.0000 -124.66776 -118.52436 6.14340 2.70581 -118.17187 1003.04432
|
|
920.0000 -125.89861 -119.23118 6.66743 2.63675 -119.14632 976.99688
|
|
925.0000 -126.80663 -119.89804 6.90860 2.69603 -118.30984 989.45379
|
|
930.0000 -125.85033 -119.10635 6.74398 2.65393 -118.90388 999.49625
|
|
935.0000 -124.78271 -118.35903 6.42368 2.68609 -118.45007 979.38836
|
|
940.0000 -126.40140 -119.45088 6.95052 2.66704 -118.71898 998.88234
|
|
945.0000 -126.11430 -119.59884 6.51547 2.60319 -119.61984 955.58986
|
|
950.0000 -124.06087 -117.28790 6.77297 2.74854 -117.56903 1059.02773
|
|
955.0000 -124.38227 -117.40235 6.97992 2.75574 -117.46743 1043.20206
|
|
960.0000 -125.30050 -118.50969 6.79080 2.75497 -117.47830 1052.67497
|
|
965.0000 -124.28606 -117.02622 7.25984 2.68932 -118.40450 1011.67373
|
|
970.0000 -124.99943 -118.89365 6.10578 2.81693 -116.60396 1071.80295
|
|
975.0000 -125.82128 -119.11018 6.71110 2.65055 -118.95160 970.28911
|
|
980.0000 -125.67474 -118.74378 6.93096 2.67050 -118.67008 1016.24090
|
|
985.0000 -126.63129 -118.86228 7.76901 2.71748 -118.00720 1020.51451
|
|
990.0000 -125.44983 -117.45966 7.99017 2.74685 -117.59282 1064.81508
|
|
995.0000 -126.73048 -120.44757 6.28291 2.62354 -119.33269 956.50184
|
|
1000.0000 -126.93125 -120.47546 6.45579 2.59535 -119.73039 961.14180
|
|
FREEZING PROCESS: loop number 5 T-loop= 916.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 916.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.82822 -1.16071 -3.42116
|
|
force_rgl> df(natom) 0.00747 -2.86145 1.41174
|
|
1005.0000 -127.24703 -120.06351 7.18352 2.54963 -120.37547 910.40574
|
|
1010.0000 -125.39070 -118.63420 6.75650 2.55270 -120.33228 933.87597
|
|
1015.0000 -126.35068 -119.99421 6.35647 2.61200 -119.49544 951.46994
|
|
1020.0000 -127.93730 -120.52426 7.41304 2.52785 -120.68279 903.78681
|
|
1025.0000 -125.42623 -119.99133 5.43491 2.53402 -120.59579 894.66620
|
|
1030.0000 -128.56840 -121.58495 6.98345 2.51459 -120.86989 889.02401
|
|
1035.0000 -125.80815 -119.28480 6.52336 2.58422 -119.88751 930.77686
|
|
1040.0000 -127.67795 -122.14681 5.53114 2.50796 -120.96350 893.91675
|
|
1045.0000 -125.87522 -119.45989 6.41532 2.51686 -120.83794 872.71231
|
|
1050.0000 -127.28357 -121.52772 5.75585 2.54397 -120.45536 891.87653
|
|
1055.0000 -127.57704 -122.37374 5.20330 2.44205 -121.89350 844.96319
|
|
1060.0000 -127.35487 -121.16000 6.19487 2.42153 -122.18296 808.42932
|
|
1065.0000 -126.29472 -121.36796 4.92677 2.54771 -120.40256 890.81293
|
|
1070.0000 -127.29901 -120.96044 6.33857 2.53803 -120.53921 887.63949
|
|
1075.0000 -127.07941 -120.30759 6.77183 2.52499 -120.72315 881.30842
|
|
1080.0000 -127.95092 -121.21072 6.74019 2.50551 -120.99803 855.78476
|
|
1085.0000 -125.87399 -119.51925 6.35474 2.52614 -120.70703 869.59831
|
|
1090.0000 -126.37195 -118.84882 7.52312 2.60621 -119.57724 957.82812
|
|
1095.0000 -126.00997 -119.09877 6.91120 2.65701 -118.86042 988.03656
|
|
1100.0000 -124.69319 -115.99746 8.69574 2.73508 -117.75889 1052.90305
|
|
1105.0000 -126.71449 -120.27532 6.43918 2.69856 -118.27411 1027.66769
|
|
1110.0000 -126.16471 -120.18208 5.98262 2.58566 -119.86720 954.62412
|
|
1115.0000 -125.45509 -118.80346 6.65163 2.58431 -119.88626 916.47985
|
|
1120.0000 -126.33286 -119.32543 7.00743 2.62877 -119.25888 964.13835
|
|
1125.0000 -125.06327 -118.43017 6.63310 2.64655 -119.00798 944.94955
|
|
1130.0000 -126.28300 -118.79763 7.48537 2.67400 -118.62070 993.88372
|
|
1135.0000 -125.27283 -118.68197 6.59086 2.64487 -119.03175 980.40990
|
|
1140.0000 -124.68770 -117.40555 7.28215 2.71146 -118.09216 1014.80722
|
|
1145.0000 -124.81726 -117.92010 6.89715 2.77403 -117.20929 1081.38104
|
|
1150.0000 -124.48699 -118.32523 6.16176 2.69859 -118.27378 1000.62263
|
|
1155.0000 -126.54215 -120.40308 6.13907 2.69315 -118.35052 994.35022
|
|
1160.0000 -126.74889 -121.32885 5.42004 2.55659 -120.27737 923.89539
|
|
1165.0000 -126.03250 -121.21589 4.81662 2.48947 -121.22433 882.33487
|
|
1170.0000 -126.78048 -120.06164 6.71883 2.50084 -121.06391 895.66655
|
|
1175.0000 -127.48103 -119.99036 7.49067 2.56286 -120.18888 928.78718
|
|
1180.0000 -127.05714 -119.58184 7.47530 2.61291 -119.48265 981.65490
|
|
1185.0000 -126.46832 -120.28032 6.18800 2.59168 -119.78217 939.06037
|
|
1190.0000 -126.31797 -119.05461 7.26336 2.59844 -119.68685 951.79740
|
|
1195.0000 -125.78818 -119.04115 6.74703 2.63846 -119.12219 982.53999
|
|
1200.0000 -126.41318 -118.92647 7.48671 2.62439 -119.32065 951.43152
|
|
1205.0000 -127.18709 -119.56587 7.62121 2.62888 -119.25733 946.57130
|
|
1210.0000 -127.06570 -121.73334 5.33236 2.47106 -121.48415 847.44529
|
|
1215.0000 -127.46074 -121.82392 5.63682 2.53574 -120.57155 895.38345
|
|
1220.0000 -126.89634 -121.37203 5.52431 2.51362 -120.88363 904.79878
|
|
1225.0000 -127.71912 -121.21684 6.50228 2.49587 -121.13402 858.62802
|
|
1230.0000 -126.92070 -120.88705 6.03365 2.52153 -120.77202 878.36304
|
|
1235.0000 -125.94372 -118.04279 7.90092 2.61697 -119.42544 970.86879
|
|
1240.0000 -124.39208 -118.27038 6.12170 2.69534 -118.31961 1013.08407
|
|
1245.0000 -126.30088 -120.13931 6.16157 2.60467 -119.59899 953.56483
|
|
1250.0000 -125.11102 -118.62122 6.48980 2.59945 -119.67258 883.58740
|
|
FREEZING PROCESS: loop number 6 T-loop= 891.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 891.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49028 -1.73245 1.21485
|
|
force_rgl> df(natom) 1.99565 1.69295 -0.71429
|
|
1255.0000 -126.24990 -119.66286 6.58705 2.61492 -119.45432 940.63600
|
|
1260.0000 -126.84104 -120.83665 6.00439 2.55296 -120.32852 902.57676
|
|
1265.0000 -126.99201 -120.03070 6.96131 2.52635 -120.70400 892.91056
|
|
1270.0000 -126.56005 -120.72024 5.83981 2.56587 -120.14643 909.20049
|
|
1275.0000 -125.46005 -118.59277 6.86728 2.63507 -119.17005 960.47604
|
|
1280.0000 -126.49453 -120.33381 6.16073 2.61254 -119.48784 944.31797
|
|
1285.0000 -126.89616 -121.38440 5.51175 2.53783 -120.54206 889.67276
|
|
1290.0000 -124.85554 -118.91298 5.94255 2.59980 -119.66764 930.34203
|
|
1295.0000 -126.95468 -120.69091 6.26377 2.61245 -119.48911 961.24145
|
|
1300.0000 -125.65895 -119.97242 5.68652 2.50701 -120.97694 836.42440
|
|
1305.0000 -127.46711 -121.77231 5.69481 2.56854 -120.10867 932.86984
|
|
1310.0000 -125.66534 -119.19868 6.46665 2.57384 -120.03397 904.42670
|
|
1315.0000 -124.84539 -118.43969 6.40570 2.64422 -119.04096 991.58623
|
|
1320.0000 -127.25234 -120.34854 6.90381 2.59739 -119.70163 978.35823
|
|
1325.0000 -124.96850 -119.96382 5.00468 2.52645 -120.70266 875.29325
|
|
1330.0000 -125.09915 -118.03719 7.06195 2.65462 -118.89419 999.00476
|
|
1335.0000 -127.11699 -120.71735 6.39964 2.57982 -119.94958 941.11979
|
|
1340.0000 -124.36175 -117.54447 6.81728 2.59268 -119.76812 919.87075
|
|
1345.0000 -126.16213 -118.34996 7.81217 2.69667 -118.30084 1011.70717
|
|
1350.0000 -125.13438 -119.06217 6.07221 2.64353 -119.05057 966.07335
|
|
1355.0000 -125.67400 -120.58246 5.09154 2.61776 -119.41429 946.38956
|
|
1360.0000 -127.43764 -121.61849 5.81914 2.51605 -120.84940 864.94513
|
|
1365.0000 -127.36060 -121.28514 6.07546 2.42536 -122.12896 793.82590
|
|
1370.0000 -126.70949 -120.69857 6.01093 2.49965 -121.08077 852.75071
|
|
1375.0000 -125.81941 -119.79686 6.02255 2.51735 -120.83097 877.02840
|
|
1380.0000 -124.23280 -118.05268 6.18012 2.60853 -119.54444 950.99228
|
|
1385.0000 -127.49406 -120.34101 7.15305 2.61182 -119.49802 947.57362
|
|
1390.0000 -126.82221 -119.72534 7.09686 2.57808 -119.97418 914.52897
|
|
1395.0000 -126.64030 -121.22653 5.41378 2.59078 -119.79490 922.32736
|
|
1400.0000 -128.62690 -122.52485 6.10205 2.43835 -121.94571 825.70005
|
|
1405.0000 -127.55382 -121.98954 5.56429 2.48636 -121.26823 869.01158
|
|
1410.0000 -125.92488 -118.48965 7.43523 2.52856 -120.67278 910.63994
|
|
1415.0000 -127.28378 -120.14222 7.14156 2.56725 -120.12694 902.92907
|
|
1420.0000 -125.08116 -119.00910 6.07206 2.59280 -119.76638 920.67546
|
|
1425.0000 -126.17628 -119.62652 6.54976 2.59709 -119.70592 926.00274
|
|
1430.0000 -127.90804 -120.72096 7.18708 2.57765 -119.98020 915.24636
|
|
1435.0000 -126.97000 -121.85625 5.11374 2.45453 -121.71730 848.34398
|
|
1440.0000 -127.70424 -120.97929 6.72494 2.53714 -120.55169 895.51733
|
|
1445.0000 -128.51624 -123.07682 5.43943 2.47494 -121.42934 862.42923
|
|
1450.0000 -127.28107 -121.67601 5.60506 2.40151 -122.46549 775.38926
|
|
1455.0000 -127.25423 -120.82682 6.42741 2.50595 -120.99186 844.28963
|
|
1460.0000 -125.44940 -119.82430 5.62509 2.56457 -120.16468 920.12949
|
|
1465.0000 -126.80057 -121.28876 5.51181 2.52992 -120.65368 862.99359
|
|
1470.0000 -128.26236 -121.77485 6.48750 2.43920 -121.93368 835.30341
|
|
1475.0000 -128.30186 -120.41588 7.88598 2.50754 -120.96945 885.80015
|
|
1480.0000 -126.62125 -120.92973 5.69152 2.58346 -119.89813 914.38819
|
|
1485.0000 -127.57203 -120.83798 6.73405 2.53584 -120.57013 912.88539
|
|
1490.0000 -126.94638 -121.58715 5.35922 2.51261 -120.89793 887.06266
|
|
1495.0000 -126.94402 -120.34519 6.59883 2.47884 -121.37434 865.92190
|
|
1500.0000 -128.21037 -122.66393 5.54644 2.49547 -121.13966 889.01917
|
|
FREEZING PROCESS: loop number 7 T-loop= 866.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 866.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.25453 0.70681 -1.00920
|
|
force_rgl> df(natom) -1.82157 -4.32818 2.83136
|
|
1505.0000 -126.08363 -119.97101 6.11261 2.48705 -121.25845 865.87376
|
|
1510.0000 -127.43660 -121.55867 5.87794 2.52916 -120.66429 904.09062
|
|
1515.0000 -127.27914 -122.05583 5.22330 2.43075 -122.05290 801.88664
|
|
1520.0000 -128.44483 -122.85936 5.58547 2.44526 -121.84822 844.05163
|
|
1525.0000 -126.60448 -120.50584 6.09864 2.43135 -122.04437 834.46481
|
|
1530.0000 -126.09931 -120.07522 6.02409 2.56425 -120.16926 923.78511
|
|
1535.0000 -127.13363 -121.81349 5.32015 2.51722 -120.83286 867.37598
|
|
1540.0000 -127.65391 -122.01038 5.64353 2.38824 -122.65266 765.50914
|
|
1545.0000 -126.83266 -120.68849 6.14417 2.50844 -120.95668 899.32396
|
|
1550.0000 -126.41285 -120.67561 5.73724 2.53143 -120.63229 903.95573
|
|
1555.0000 -127.21502 -121.24298 5.97204 2.45881 -121.65697 872.29764
|
|
1560.0000 -127.92732 -120.95207 6.97526 2.53409 -120.59478 889.07603
|
|
1565.0000 -127.42229 -121.61586 5.80643 2.45802 -121.66812 830.40164
|
|
1570.0000 -126.68378 -121.18165 5.50213 2.48221 -121.32680 864.26971
|
|
1575.0000 -125.39522 -119.28232 6.11290 2.54321 -120.46615 887.86933
|
|
1580.0000 -126.95818 -120.76890 6.18929 2.51183 -120.90892 871.88630
|
|
1585.0000 -126.26448 -120.04276 6.22172 2.56258 -120.19278 878.45105
|
|
1590.0000 -125.71592 -118.48413 7.23179 2.62179 -119.35744 957.61156
|
|
1595.0000 -125.68904 -119.54061 6.14843 2.68286 -118.49575 1038.29181
|
|
1600.0000 -125.08551 -119.77555 5.30996 2.58645 -119.85600 914.78138
|
|
1605.0000 -125.17656 -119.60560 5.57095 2.60217 -119.63421 934.74254
|
|
1610.0000 -125.56284 -120.20755 5.35529 2.54083 -120.49972 895.64184
|
|
1615.0000 -126.60299 -120.56580 6.03719 2.52393 -120.73813 877.27910
|
|
1620.0000 -128.37754 -123.32775 5.04980 2.44398 -121.86620 830.32014
|
|
1625.0000 -128.78004 -122.49937 6.28067 2.39486 -122.55922 778.57053
|
|
1630.0000 -127.87181 -122.43769 5.43412 2.40943 -122.35371 808.15209
|
|
1635.0000 -128.44516 -123.04918 5.39598 2.36923 -122.92093 762.11221
|
|
1640.0000 -128.54374 -122.25844 6.28531 2.35075 -123.18161 771.91615
|
|
1645.0000 -124.76039 -119.39628 5.36411 2.49931 -121.08547 870.73186
|
|
1650.0000 -127.29339 -119.90411 7.38928 2.55241 -120.33625 896.10725
|
|
1655.0000 -125.72959 -120.20163 5.52796 2.60039 -119.65931 953.58490
|
|
1660.0000 -126.44792 -120.56096 5.88696 2.53195 -120.62498 854.78955
|
|
1665.0000 -126.63449 -120.95047 5.68402 2.50693 -120.97797 870.78480
|
|
1670.0000 -126.86057 -120.29886 6.56171 2.51787 -120.82369 872.26508
|
|
1675.0000 -127.39384 -121.50916 5.88469 2.48881 -121.23364 870.54773
|
|
1680.0000 -128.20866 -121.35489 6.85377 2.44047 -121.91574 818.61008
|
|
1685.0000 -128.18199 -121.25192 6.93007 2.46542 -121.56367 850.01078
|
|
1690.0000 -127.11706 -120.29418 6.82287 2.50330 -121.02929 901.26744
|
|
1695.0000 -126.30719 -120.25984 6.04734 2.51914 -120.80574 872.50744
|
|
1700.0000 -126.93241 -121.52047 5.41194 2.51104 -120.92005 868.75140
|
|
1705.0000 -127.93526 -122.56684 5.36842 2.41462 -122.28046 779.88373
|
|
1710.0000 -126.70738 -120.74494 5.96244 2.50055 -121.06803 878.37464
|
|
1715.0000 -126.52888 -121.01740 5.51148 2.49279 -121.17752 874.71434
|
|
1720.0000 -126.67303 -121.18425 5.48878 2.46640 -121.54984 838.42210
|
|
1725.0000 -127.73851 -121.24713 6.49138 2.48323 -121.31244 834.82242
|
|
1730.0000 -125.44611 -120.20736 5.23875 2.55732 -120.26706 914.97435
|
|
1735.0000 -125.02685 -119.50834 5.51851 2.54545 -120.43448 885.52353
|
|
1740.0000 -127.18131 -119.97260 7.20871 2.59869 -119.68335 922.20629
|
|
1745.0000 -127.54689 -121.35485 6.19204 2.57692 -119.99049 913.12779
|
|
1750.0000 -127.74715 -121.48602 6.26113 2.52763 -120.68588 901.33958
|
|
FREEZING PROCESS: loop number 8 T-loop= 841.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 841.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.29524 -0.42199 3.17068
|
|
force_rgl> df(natom) 2.20441 0.35587 -0.27123
|
|
1755.0000 -127.73699 -122.33520 5.40179 2.43365 -122.01197 822.92155
|
|
1760.0000 -128.47601 -123.59508 4.88093 2.34219 -123.30249 774.06738
|
|
1765.0000 -128.23199 -122.84078 5.39121 2.39443 -122.56530 792.27347
|
|
1770.0000 -128.36350 -122.50546 5.85803 2.40330 -122.44021 779.90757
|
|
1775.0000 -127.75729 -123.09690 4.66039 2.39034 -122.62303 801.35352
|
|
1780.0000 -128.21871 -122.18215 6.03656 2.43865 -121.94146 799.89876
|
|
1785.0000 -128.33801 -122.71758 5.62043 2.40985 -122.34782 783.88333
|
|
1790.0000 -126.70317 -120.77193 5.93124 2.47989 -121.35952 837.63951
|
|
1795.0000 -127.65977 -121.44791 6.21187 2.52476 -120.72641 865.82429
|
|
1800.0000 -127.02214 -121.42980 5.59234 2.44684 -121.82587 835.22512
|
|
1805.0000 -126.33281 -121.50786 4.82495 2.45604 -121.69611 824.88321
|
|
1810.0000 -127.14106 -122.30985 4.83120 2.47198 -121.47113 830.08736
|
|
1815.0000 -126.33968 -120.77838 5.56130 2.43733 -121.96000 816.92116
|
|
1820.0000 -128.45045 -122.89726 5.55319 2.43562 -121.98423 789.37655
|
|
1825.0000 -128.75826 -122.59674 6.16152 2.39949 -122.49393 782.97182
|
|
1830.0000 -127.74460 -122.35423 5.39037 2.40291 -122.44569 771.52169
|
|
1835.0000 -129.05664 -122.86620 6.19044 2.38558 -122.69017 779.21487
|
|
1840.0000 -127.70488 -121.48655 6.21833 2.41897 -122.21916 802.18342
|
|
1845.0000 -126.78763 -121.13761 5.65002 2.48696 -121.25981 850.99666
|
|
1850.0000 -127.05259 -121.75286 5.29973 2.49749 -121.11125 805.09451
|
|
1855.0000 -128.06416 -122.33396 5.73020 2.47294 -121.45762 810.85825
|
|
1860.0000 -127.03754 -121.02919 6.00835 2.50985 -120.93678 865.73413
|
|
1865.0000 -128.29916 -123.05943 5.23973 2.41738 -122.24147 798.71495
|
|
1870.0000 -128.08426 -122.86716 5.21710 2.37772 -122.80106 765.41358
|
|
1875.0000 -127.73455 -122.39197 5.34257 2.43614 -121.97686 810.54817
|
|
1880.0000 -127.41661 -121.76433 5.65229 2.46663 -121.54664 821.84336
|
|
1885.0000 -127.37042 -121.40218 5.96824 2.45392 -121.72603 833.50584
|
|
1890.0000 -128.25929 -122.12042 6.13887 2.45341 -121.73322 869.63996
|
|
1895.0000 -126.89000 -121.44010 5.44990 2.46827 -121.52352 856.36155
|
|
1900.0000 -127.04876 -121.53344 5.51532 2.51448 -120.87146 905.85087
|
|
1905.0000 -126.98536 -122.00968 4.97568 2.46677 -121.54465 850.14798
|
|
1910.0000 -128.39636 -123.29954 5.09681 2.37652 -122.81806 754.13028
|
|
1915.0000 -127.13768 -122.37211 4.76557 2.39747 -122.52246 810.38927
|
|
1920.0000 -128.58681 -122.06667 6.52014 2.42668 -122.11030 823.02020
|
|
1925.0000 -128.70527 -122.88026 5.82502 2.43226 -122.03154 843.95455
|
|
1930.0000 -128.90211 -122.24970 6.65241 2.35989 -123.05274 784.15067
|
|
1935.0000 -127.93353 -122.03663 5.89690 2.40141 -122.46684 810.10564
|
|
1940.0000 -126.00543 -119.58435 6.42108 2.44295 -121.88072 823.49061
|
|
1945.0000 -126.25482 -120.10773 6.14709 2.58462 -119.88179 939.44292
|
|
1950.0000 -126.09063 -120.97705 5.11359 2.54747 -120.40599 890.81304
|
|
1955.0000 -125.29911 -119.32896 5.97016 2.56146 -120.20866 917.90171
|
|
1960.0000 -126.91591 -120.75230 6.16361 2.57713 -119.98754 929.64755
|
|
1965.0000 -126.20383 -121.50554 4.69829 2.51618 -120.84749 873.30414
|
|
1970.0000 -125.19669 -119.02331 6.17339 2.53241 -120.61852 874.66668
|
|
1975.0000 -126.91579 -120.52727 6.38853 2.56346 -120.18039 901.59355
|
|
1980.0000 -127.74423 -121.89681 5.84741 2.49058 -121.20867 904.67153
|
|
1985.0000 -127.17824 -121.58364 5.59459 2.42472 -122.13791 833.18660
|
|
1990.0000 -126.65505 -120.86663 5.78842 2.48991 -121.21820 883.44247
|
|
1995.0000 -126.94190 -120.79147 6.15043 2.52850 -120.67368 910.11886
|
|
2000.0000 -127.57147 -122.18048 5.39099 2.50894 -120.94970 841.64334
|
|
FREEZING PROCESS: loop number 9 T-loop= 816.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 816.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.19644 -1.69472 0.29518
|
|
force_rgl> df(natom) -1.00011 0.10442 1.34677
|
|
2005.0000 -127.66221 -123.01864 4.64358 2.34226 -123.30140 757.62071
|
|
2010.0000 -127.79708 -122.70861 5.08847 2.36291 -123.01003 778.84752
|
|
2015.0000 -127.26823 -121.74557 5.52266 2.40672 -122.39196 822.73906
|
|
2020.0000 -128.80410 -123.83497 4.96913 2.36677 -122.95563 768.25244
|
|
2025.0000 -128.22132 -122.59422 5.62711 2.37299 -122.86785 780.42253
|
|
2030.0000 -127.46160 -122.50830 4.95330 2.39324 -122.58216 783.65110
|
|
2035.0000 -127.43118 -121.68661 5.74457 2.45100 -121.76719 842.14000
|
|
2040.0000 -128.26705 -123.23483 5.03222 2.42719 -122.10306 805.47221
|
|
2045.0000 -126.96519 -121.09643 5.86876 2.42453 -122.14067 818.37583
|
|
2050.0000 -126.66650 -120.56876 6.09774 2.49733 -121.11346 898.81304
|
|
2055.0000 -127.56208 -122.44073 5.12136 2.46482 -121.57221 833.84466
|
|
2060.0000 -127.89181 -121.78057 6.11124 2.40012 -122.48506 828.74411
|
|
2065.0000 -127.35166 -121.35625 5.99541 2.47400 -121.44263 867.34695
|
|
2070.0000 -127.65575 -122.14523 5.51051 2.45383 -121.72721 840.51669
|
|
2075.0000 -128.67210 -123.84054 4.83156 2.40029 -122.48264 800.58065
|
|
2080.0000 -127.71770 -123.17734 4.54036 2.32691 -123.51804 740.00029
|
|
2085.0000 -126.81208 -121.42666 5.38543 2.45263 -121.74411 824.24844
|
|
2090.0000 -125.29221 -118.92963 6.36258 2.61978 -119.38573 945.18160
|
|
2095.0000 -126.49269 -120.74925 5.74344 2.60283 -119.62491 974.94187
|
|
2100.0000 -126.80300 -121.26487 5.53813 2.48943 -121.22487 863.38222
|
|
2105.0000 -127.45567 -122.14255 5.31312 2.45856 -121.66051 809.73104
|
|
2110.0000 -127.99467 -122.46221 5.53246 2.44531 -121.84739 801.70269
|
|
2115.0000 -126.89619 -122.03758 4.85861 2.36797 -122.93874 762.01360
|
|
2120.0000 -126.39589 -121.29318 5.10271 2.46747 -121.53484 840.94278
|
|
2125.0000 -128.55601 -122.19472 6.36129 2.45092 -121.76832 842.81933
|
|
2130.0000 -127.11036 -122.56336 4.54700 2.42997 -122.06383 827.36759
|
|
2135.0000 -128.73304 -122.38022 6.35282 2.38204 -122.74019 760.58769
|
|
2140.0000 -126.08755 -121.58246 4.50508 2.41619 -122.25828 835.32669
|
|
2145.0000 -128.33181 -122.69918 5.63263 2.43634 -121.97408 795.66400
|
|
2150.0000 -129.76174 -124.61490 5.14685 2.29593 -123.95519 713.94189
|
|
2155.0000 -129.31779 -124.30409 5.01370 2.27832 -124.20356 735.17846
|
|
2160.0000 -129.21527 -124.45486 4.76041 2.27466 -124.25523 694.73465
|
|
2165.0000 -127.39607 -122.31805 5.07802 2.33622 -123.38664 752.98998
|
|
2170.0000 -126.75952 -121.27932 5.48021 2.40221 -122.45563 791.42038
|
|
2175.0000 -128.69798 -121.73019 6.96779 2.45393 -121.72576 821.09513
|
|
2180.0000 -128.32435 -121.70922 6.61513 2.47173 -121.47463 859.85619
|
|
2185.0000 -127.50800 -121.97421 5.53379 2.48641 -121.26749 900.81804
|
|
2190.0000 -128.90483 -123.51874 5.38609 2.36292 -123.01000 775.66087
|
|
2195.0000 -128.38018 -122.47869 5.90149 2.37642 -122.81950 780.74526
|
|
2200.0000 -128.10906 -122.52087 5.58819 2.43078 -122.05249 818.33563
|
|
2205.0000 -127.88400 -122.86037 5.02363 2.41000 -122.34561 803.23147
|
|
2210.0000 -128.08565 -123.06026 5.02539 2.37242 -122.87587 778.95321
|
|
2215.0000 -127.19951 -122.22713 4.97238 2.38330 -122.72242 777.72815
|
|
2220.0000 -126.59965 -121.89501 4.70464 2.42214 -122.17436 793.20520
|
|
2225.0000 -128.78003 -122.97780 5.80223 2.44623 -121.83448 814.46956
|
|
2230.0000 -127.87120 -122.58429 5.28691 2.43063 -122.05454 845.40292
|
|
2235.0000 -127.39009 -121.43842 5.95167 2.43605 -121.97812 831.65068
|
|
2240.0000 -128.00480 -122.80183 5.20296 2.38337 -122.72134 791.99501
|
|
2245.0000 -128.33468 -122.29046 6.04422 2.39604 -122.54264 766.87307
|
|
2250.0000 -128.20416 -123.36121 4.84295 2.43336 -122.01613 825.39965
|
|
FREEZING PROCESS: loop number 10 T-loop= 791.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 791.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -8.26873 1.61600 -5.80406
|
|
force_rgl> df(natom) 0.45001 5.05044 5.42690
|
|
2255.0000 -128.23920 -123.62101 4.61819 2.28790 -124.06847 715.52173
|
|
2260.0000 -129.74723 -124.70806 5.03917 2.31347 -123.70769 743.09508
|
|
2265.0000 -128.18975 -123.10185 5.08790 2.32360 -123.56476 748.22472
|
|
2270.0000 -128.97769 -123.80937 5.16832 2.31942 -123.62379 745.70257
|
|
2275.0000 -128.45885 -124.11314 4.34570 2.28339 -124.13216 693.90771
|
|
2280.0000 -128.05236 -121.89382 6.15853 2.38857 -122.64804 777.42923
|
|
2285.0000 -128.46962 -123.07124 5.39839 2.43485 -121.99498 847.82782
|
|
2290.0000 -128.08840 -122.93556 5.15284 2.36818 -122.93569 774.81374
|
|
2295.0000 -127.39055 -122.21229 5.17827 2.45120 -121.76432 808.81965
|
|
2300.0000 -128.31712 -122.98408 5.33304 2.38833 -122.65139 787.04842
|
|
2305.0000 -128.16106 -123.01199 5.14907 2.37833 -122.79246 763.12582
|
|
2310.0000 -128.77450 -123.44121 5.33328 2.33701 -123.37551 754.22843
|
|
2315.0000 -127.68947 -122.72359 4.96588 2.37203 -122.88139 780.04173
|
|
2320.0000 -128.53846 -122.94877 5.58969 2.42984 -122.06568 801.11220
|
|
2325.0000 -126.95788 -122.20414 4.75374 2.42317 -122.15983 822.06724
|
|
2330.0000 -127.76290 -121.22526 6.53764 2.47103 -121.48454 824.45534
|
|
2335.0000 -126.84552 -121.64576 5.19976 2.46439 -121.57819 829.76074
|
|
2340.0000 -127.60543 -121.50065 6.10478 2.47091 -121.48630 851.74784
|
|
2345.0000 -128.53408 -122.67145 5.86263 2.39831 -122.51058 816.30857
|
|
2350.0000 -128.34261 -123.33558 5.00704 2.38906 -122.64114 778.71685
|
|
2355.0000 -127.31814 -122.48858 4.82956 2.36624 -122.96306 790.51622
|
|
2360.0000 -128.07117 -122.07322 5.99795 2.39142 -122.60779 808.43003
|
|
2365.0000 -128.18676 -123.03321 5.15356 2.38237 -122.73556 774.80723
|
|
2370.0000 -129.60142 -124.14340 5.45802 2.32075 -123.60493 724.98462
|
|
2375.0000 -127.40536 -122.82383 4.58153 2.35191 -123.16534 736.56720
|
|
2380.0000 -127.14057 -121.32709 5.81348 2.39401 -122.57129 799.49941
|
|
2385.0000 -127.29925 -121.81741 5.48184 2.44203 -121.89369 796.65290
|
|
2390.0000 -127.68146 -121.80042 5.88104 2.42163 -122.18152 798.88317
|
|
2395.0000 -126.63085 -121.55618 5.07467 2.39094 -122.61454 783.78085
|
|
2400.0000 -128.52014 -122.34372 6.17642 2.40375 -122.43387 803.08523
|
|
2405.0000 -127.65174 -122.67212 4.97963 2.39799 -122.51506 795.29653
|
|
2410.0000 -128.48759 -123.01722 5.47038 2.35573 -123.11146 767.95301
|
|
2415.0000 -127.76143 -123.10001 4.66142 2.31523 -123.68291 735.36773
|
|
2420.0000 -130.43376 -124.77985 5.65391 2.27014 -124.31907 717.60519
|
|
2425.0000 -129.03313 -124.21810 4.81503 2.25913 -124.47437 675.96116
|
|
2430.0000 -128.13216 -123.09609 5.03607 2.31293 -123.71530 729.69654
|
|
2435.0000 -127.35602 -121.99674 5.35928 2.43272 -122.02507 785.82189
|
|
2440.0000 -127.52429 -122.19293 5.33136 2.42534 -122.12923 784.26772
|
|
2445.0000 -127.64439 -122.73902 4.90538 2.43459 -121.99864 807.68326
|
|
2450.0000 -127.16404 -122.77087 4.39316 2.42249 -122.16940 782.68573
|
|
2455.0000 -128.14089 -123.87741 4.26348 2.30508 -123.82601 706.64564
|
|
2460.0000 -127.32246 -121.82518 5.49728 2.37625 -122.82183 759.45429
|
|
2465.0000 -127.21425 -122.17558 5.03867 2.40853 -122.36636 766.43018
|
|
2470.0000 -127.42231 -122.00361 5.41870 2.42689 -122.10737 829.99161
|
|
2475.0000 -128.61486 -123.05665 5.55822 2.40498 -122.41647 804.91104
|
|
2480.0000 -129.25915 -123.48757 5.77158 2.34485 -123.26486 752.46772
|
|
2485.0000 -128.54962 -123.78739 4.76223 2.32477 -123.54827 744.49984
|
|
2490.0000 -129.24395 -123.99919 5.24476 2.35404 -123.13520 765.35299
|
|
2495.0000 -128.19212 -122.27249 5.91962 2.36179 -123.02590 786.74744
|
|
2500.0000 -127.72009 -123.14302 4.57707 2.37850 -122.79007 765.48701
|
|
FREEZING PROCESS: loop number 11 T-loop= 766.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 766.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.49749 1.73467 1.01684
|
|
force_rgl> df(natom) 0.83076 2.18270 0.89302
|
|
2505.0000 -127.02803 -120.95714 6.07089 2.42281 -122.16493 818.61616
|
|
2510.0000 -128.43393 -124.07435 4.35957 2.42597 -122.12030 781.46162
|
|
2515.0000 -129.29507 -125.04438 4.25068 2.33709 -123.37441 746.98757
|
|
2520.0000 -128.46851 -123.13836 5.33015 2.29403 -123.98192 715.76477
|
|
2525.0000 -128.13021 -122.74271 5.38751 2.35967 -123.05574 754.29960
|
|
2530.0000 -128.62205 -122.79238 5.82967 2.43110 -122.04794 829.09570
|
|
2535.0000 -128.43865 -123.88824 4.55041 2.31575 -123.67543 727.36222
|
|
2540.0000 -128.75978 -123.77137 4.98841 2.29184 -124.01289 712.56470
|
|
2545.0000 -128.34215 -124.24094 4.10121 2.27888 -124.19575 730.95140
|
|
2550.0000 -128.88225 -123.51027 5.37197 2.30109 -123.88235 709.34522
|
|
2555.0000 -128.50969 -122.62084 5.88885 2.32497 -123.54539 743.85086
|
|
2560.0000 -128.41725 -123.61242 4.80483 2.35993 -123.05210 733.71407
|
|
2565.0000 -128.39958 -123.26662 5.13296 2.31766 -123.64860 733.10835
|
|
2570.0000 -128.78585 -123.72434 5.06150 2.35313 -123.14815 748.40728
|
|
2575.0000 -128.46607 -123.17295 5.29312 2.33951 -123.34024 743.14915
|
|
2580.0000 -128.77276 -124.22725 4.54551 2.32502 -123.54477 743.79385
|
|
2585.0000 -129.11235 -124.07073 5.04162 2.33768 -123.36610 752.12025
|
|
2590.0000 -128.13709 -122.95813 5.17896 2.28783 -124.06938 714.96140
|
|
2595.0000 -127.89944 -122.13463 5.76480 2.36871 -122.92828 791.19976
|
|
2600.0000 -129.09735 -122.09042 7.00692 2.47087 -121.48683 849.08801
|
|
2605.0000 -126.93020 -121.00349 5.92670 2.41545 -122.26883 830.88543
|
|
2610.0000 -126.73545 -121.89591 4.83954 2.45436 -121.71971 844.23379
|
|
2615.0000 -128.20405 -123.61256 4.59149 2.39469 -122.56174 773.75461
|
|
2620.0000 -129.49721 -124.08173 5.41548 2.31537 -123.68083 763.78792
|
|
2625.0000 -128.78439 -123.88071 4.90368 2.30515 -123.82505 727.63060
|
|
2630.0000 -128.13747 -122.48478 5.65269 2.40912 -122.35801 808.32847
|
|
2635.0000 -127.69000 -122.20808 5.48192 2.39731 -122.52478 797.05324
|
|
2640.0000 -127.66383 -121.80407 5.85977 2.49014 -121.21489 878.51464
|
|
2645.0000 -129.27907 -123.74349 5.53558 2.39582 -122.54580 785.49000
|
|
2650.0000 -128.97788 -124.50971 4.46817 2.24944 -124.61114 689.84670
|
|
2655.0000 -129.36809 -124.50641 4.86168 2.25556 -124.52476 669.99209
|
|
2660.0000 -129.23287 -124.25732 4.97555 2.23951 -124.75124 673.36878
|
|
2665.0000 -128.92012 -124.68916 4.23096 2.28999 -124.03891 724.28191
|
|
2670.0000 -128.55767 -123.98329 4.57437 2.27234 -124.28796 688.59738
|
|
2675.0000 -127.87554 -123.14377 4.73176 2.29666 -123.94490 700.85960
|
|
2680.0000 -129.17033 -124.26459 4.90574 2.27733 -124.21764 718.47340
|
|
2685.0000 -129.35021 -123.68138 5.66883 2.32051 -123.60828 747.40465
|
|
2690.0000 -127.42420 -122.27176 5.15244 2.32866 -123.49332 733.72525
|
|
2695.0000 -128.01222 -122.92365 5.08856 2.36249 -123.01603 722.78266
|
|
2700.0000 -128.08585 -123.12395 4.96191 2.34531 -123.25841 753.80454
|
|
2705.0000 -128.46507 -122.24038 6.22469 2.40160 -122.46419 822.37745
|
|
2710.0000 -126.21497 -121.45123 4.76374 2.42772 -122.09566 805.83282
|
|
2715.0000 -128.28662 -122.38763 5.89899 2.45310 -121.73747 818.98704
|
|
2720.0000 -126.92226 -121.86571 5.05655 2.43121 -122.04633 814.26929
|
|
2725.0000 -129.93827 -124.15789 5.78039 2.39028 -122.62391 804.41644
|
|
2730.0000 -129.55219 -124.23011 5.32208 2.28476 -124.11276 729.29822
|
|
2735.0000 -128.41763 -123.02327 5.39436 2.38796 -122.65671 771.25171
|
|
2740.0000 -128.11079 -123.03577 5.07502 2.35197 -123.16445 773.11451
|
|
2745.0000 -128.22654 -123.09249 5.13406 2.31799 -123.64395 733.16835
|
|
2750.0000 -127.62262 -121.75785 5.86477 2.39699 -122.52927 807.22586
|
|
FREEZING PROCESS: loop number 12 T-loop= 741.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 741.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.77842 -0.78297 0.30590
|
|
force_rgl> df(natom) 1.47241 -0.47927 -2.17350
|
|
2755.0000 -126.88085 -121.49973 5.38113 2.44295 -121.88073 812.16757
|
|
2760.0000 -128.24246 -123.84925 4.39321 2.37688 -122.81291 801.04440
|
|
2765.0000 -128.92334 -123.96047 4.96286 2.30538 -123.82187 741.23100
|
|
2770.0000 -129.09577 -123.86849 5.22729 2.26035 -124.45723 684.04164
|
|
2775.0000 -127.69076 -121.72469 5.96607 2.38424 -122.70909 787.58660
|
|
2780.0000 -129.23488 -123.92991 5.30497 2.36667 -122.95700 784.36946
|
|
2785.0000 -129.36129 -124.12582 5.23548 2.29868 -123.91635 724.87136
|
|
2790.0000 -129.48696 -124.35258 5.13438 2.26685 -124.36550 686.15699
|
|
2795.0000 -130.03636 -124.88458 5.15178 2.25809 -124.48903 708.79435
|
|
2800.0000 -128.58989 -124.21684 4.37306 2.27404 -124.26407 705.31461
|
|
2805.0000 -129.25197 -124.56890 4.68307 2.26861 -124.34070 683.60028
|
|
2810.0000 -128.61719 -124.99478 3.62242 2.28839 -124.06151 685.71581
|
|
2815.0000 -128.08455 -123.02009 5.06446 2.30639 -123.80763 708.24776
|
|
2820.0000 -128.21703 -123.98569 4.23134 2.35033 -123.18764 748.06467
|
|
2825.0000 -128.70193 -123.32347 5.37846 2.36865 -122.92908 762.62976
|
|
2830.0000 -129.02796 -123.39391 5.63405 2.34542 -123.25690 747.02607
|
|
2835.0000 -127.81910 -121.65298 6.16612 2.37855 -122.78937 789.71439
|
|
2840.0000 -127.10267 -121.68625 5.41641 2.47741 -121.39455 822.61312
|
|
2845.0000 -127.35086 -121.89393 5.45693 2.49698 -121.11842 851.80927
|
|
2850.0000 -126.33838 -121.01975 5.31863 2.48493 -121.28838 822.19969
|
|
2855.0000 -128.53016 -122.68204 5.84812 2.44282 -121.88252 765.82723
|
|
2860.0000 -129.34385 -123.57083 5.77302 2.39295 -122.58624 766.58661
|
|
2865.0000 -128.51532 -123.59811 4.91720 2.33489 -123.40542 718.90705
|
|
2870.0000 -128.58671 -124.14636 4.44035 2.26180 -124.43678 699.39026
|
|
2875.0000 -128.63550 -124.14113 4.49437 2.30660 -123.80459 730.82101
|
|
2880.0000 -128.53435 -122.88885 5.64550 2.33091 -123.46153 735.87442
|
|
2885.0000 -128.44188 -123.23966 5.20222 2.34738 -123.22926 760.98200
|
|
2890.0000 -130.11783 -126.22628 3.89156 2.24936 -124.61224 693.55313
|
|
2895.0000 -129.17848 -124.15870 5.01978 2.17696 -125.63382 626.45199
|
|
2900.0000 -128.12167 -122.18551 5.93616 2.33740 -123.37001 743.79982
|
|
2905.0000 -128.60141 -123.57837 5.02304 2.35336 -123.14483 772.18961
|
|
2910.0000 -129.78029 -125.21629 4.56400 2.25560 -124.52425 713.51895
|
|
2915.0000 -129.33443 -123.52726 5.80717 2.26350 -124.41269 676.56384
|
|
2920.0000 -128.75068 -123.22442 5.52626 2.37927 -122.77920 765.59526
|
|
2925.0000 -128.39115 -123.69599 4.69516 2.36563 -122.97171 730.02995
|
|
2930.0000 -128.72197 -124.09652 4.62545 2.37336 -122.86268 781.23111
|
|
2935.0000 -127.89081 -123.24676 4.64405 2.30022 -123.89465 697.40974
|
|
2940.0000 -128.94566 -124.00901 4.93665 2.32161 -123.59287 732.46130
|
|
2945.0000 -128.67592 -124.82090 3.85502 2.28019 -124.17721 691.35380
|
|
2950.0000 -128.20657 -124.12827 4.07830 2.22903 -124.89915 653.25796
|
|
2955.0000 -129.72942 -124.91594 4.81347 2.27040 -124.31538 713.30604
|
|
2960.0000 -128.29970 -123.89391 4.40579 2.24880 -124.62013 690.25687
|
|
2965.0000 -128.81830 -124.43729 4.38101 2.26573 -124.38131 681.92589
|
|
2970.0000 -128.18877 -123.38796 4.80081 2.27740 -124.21667 692.17709
|
|
2975.0000 -129.45409 -123.40693 6.04716 2.33190 -123.44766 732.01754
|
|
2980.0000 -128.52265 -123.79955 4.72310 2.34486 -123.26478 731.64578
|
|
2985.0000 -127.73414 -122.53931 5.19483 2.37591 -122.82661 778.07525
|
|
2990.0000 -128.36920 -122.67074 5.69846 2.34445 -123.27050 755.58177
|
|
2995.0000 -129.96303 -123.70755 6.25548 2.35075 -123.18164 764.85419
|
|
3000.0000 -128.54185 -123.10203 5.43982 2.29261 -124.00201 718.60591
|
|
FREEZING PROCESS: loop number 13 T-loop= 716.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 716.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.31332 -0.71142 -2.37002
|
|
force_rgl> df(natom) -0.85721 1.79237 -1.18724
|
|
3005.0000 -129.30355 -123.48822 5.81533 2.37711 -122.80967 771.15794
|
|
3010.0000 -127.74580 -122.62877 5.11703 2.35513 -123.11984 799.11802
|
|
3015.0000 -129.53014 -124.67997 4.85017 2.31072 -123.74641 726.75559
|
|
3020.0000 -128.50177 -122.96980 5.53197 2.33193 -123.44718 725.81399
|
|
3025.0000 -129.99258 -124.56588 5.42670 2.34310 -123.28960 751.72705
|
|
3030.0000 -129.14435 -125.03931 4.10504 2.26736 -124.35834 705.39741
|
|
3035.0000 -127.77769 -123.89067 3.88702 2.24759 -124.63716 685.05867
|
|
3040.0000 -128.74553 -124.61504 4.13049 2.28922 -124.04978 716.12236
|
|
3045.0000 -128.12151 -123.02629 5.09522 2.24788 -124.63319 665.96339
|
|
3050.0000 -127.91786 -122.95460 4.96326 2.37104 -122.89538 747.45098
|
|
3055.0000 -128.84144 -123.89675 4.94468 2.33518 -123.40138 745.30606
|
|
3060.0000 -128.29658 -122.70755 5.58903 2.39426 -122.56780 785.81682
|
|
3065.0000 -129.25794 -123.93269 5.32525 2.36587 -122.96838 759.40755
|
|
3070.0000 -129.43640 -125.03700 4.39940 2.22971 -124.88953 664.25867
|
|
3075.0000 -128.93154 -125.07969 3.85185 2.20893 -125.18265 622.40908
|
|
3080.0000 -128.79601 -124.14602 4.64999 2.26257 -124.42587 664.29467
|
|
3085.0000 -128.37551 -124.14505 4.23046 2.30511 -123.82559 707.38620
|
|
3090.0000 -130.12043 -124.65798 5.46245 2.25067 -124.59382 680.24834
|
|
3095.0000 -129.26677 -123.93271 5.33407 2.26120 -124.44525 667.54295
|
|
3100.0000 -128.61592 -124.01729 4.59863 2.26301 -124.41966 702.09163
|
|
3105.0000 -128.79373 -124.07001 4.72372 2.35316 -123.14760 749.63668
|
|
3110.0000 -128.02638 -123.90999 4.11638 2.27085 -124.30906 692.06292
|
|
3115.0000 -128.43616 -122.79037 5.64579 2.34149 -123.31235 760.52501
|
|
3120.0000 -128.66466 -123.96150 4.70316 2.34272 -123.29490 751.49599
|
|
3125.0000 -128.92741 -123.72878 5.19864 2.28338 -124.13230 710.72105
|
|
3130.0000 -128.80694 -123.98768 4.81926 2.26430 -124.40139 692.08848
|
|
3135.0000 -129.10127 -123.97475 5.12652 2.27485 -124.25264 724.03500
|
|
3140.0000 -128.16641 -123.09980 5.06660 2.32295 -123.57392 728.72818
|
|
3145.0000 -127.70816 -122.77657 4.93159 2.40713 -122.38610 803.61057
|
|
3150.0000 -128.94772 -123.56077 5.38695 2.32703 -123.51637 740.84062
|
|
3155.0000 -130.00202 -125.26096 4.74106 2.25938 -124.47087 673.58063
|
|
3160.0000 -128.62878 -123.52315 5.10563 2.24776 -124.63481 699.58005
|
|
3165.0000 -128.06249 -121.75771 6.30478 2.36149 -123.03017 767.15656
|
|
3170.0000 -128.97669 -123.07301 5.90368 2.37931 -122.77873 794.04864
|
|
3175.0000 -128.91243 -124.90886 4.00357 2.26277 -124.42299 701.61603
|
|
3180.0000 -130.06986 -125.66897 4.40089 2.23665 -124.79151 669.18473
|
|
3185.0000 -129.22079 -124.85186 4.36893 2.21848 -125.04788 667.71683
|
|
3190.0000 -129.70313 -124.74864 4.95449 2.26417 -124.40333 706.95931
|
|
3195.0000 -127.70552 -123.39019 4.31533 2.23544 -124.80870 688.92661
|
|
3200.0000 -129.54233 -124.86662 4.67571 2.26703 -124.36287 695.29796
|
|
3205.0000 -129.61021 -124.64663 4.96358 2.24390 -124.68930 680.06475
|
|
3210.0000 -129.15620 -124.21324 4.94296 2.25427 -124.54299 676.43810
|
|
3215.0000 -128.61221 -123.90771 4.70450 2.32808 -123.50151 735.38129
|
|
3220.0000 -127.94605 -123.49067 4.45537 2.30654 -123.80541 699.90246
|
|
3225.0000 -128.37158 -122.92570 5.44587 2.35453 -123.12826 734.12873
|
|
3230.0000 -127.74257 -123.47164 4.27093 2.37038 -122.90475 781.52322
|
|
3235.0000 -128.36833 -123.55996 4.80837 2.30203 -123.86902 736.04569
|
|
3240.0000 -129.74811 -124.66640 5.08171 2.28155 -124.15811 699.54737
|
|
3245.0000 -128.23301 -123.54988 4.68313 2.28595 -124.09600 694.69304
|
|
3250.0000 -129.57697 -124.82898 4.74800 2.27553 -124.24297 688.55492
|
|
FREEZING PROCESS: loop number 14 T-loop= 691.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 691.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.53281 -0.60210 1.50254
|
|
force_rgl> df(natom) -0.98127 -2.04146 1.94737
|
|
3255.0000 -129.75007 -124.54288 5.20719 2.26485 -124.39374 705.07767
|
|
3260.0000 -128.34732 -123.42425 4.92306 2.27540 -124.24487 692.03685
|
|
3265.0000 -129.53973 -125.10904 4.43070 2.28551 -124.10222 707.73735
|
|
3270.0000 -128.13062 -122.88013 5.25048 2.29847 -123.91933 690.21307
|
|
3275.0000 -129.07797 -123.33529 5.74268 2.31038 -123.75122 714.32411
|
|
3280.0000 -129.15863 -124.21681 4.94182 2.32023 -123.61230 726.36692
|
|
3285.0000 -129.22725 -124.66645 4.56080 2.26940 -124.32947 715.35900
|
|
3290.0000 -128.40078 -124.42886 3.97192 2.23160 -124.86289 634.10769
|
|
3295.0000 -128.61114 -124.08457 4.52657 2.27868 -124.19853 685.82419
|
|
3300.0000 -128.56660 -124.60582 3.96078 2.24989 -124.60483 639.25369
|
|
3305.0000 -128.79327 -123.63671 5.15656 2.31265 -123.71928 719.20846
|
|
3310.0000 -128.62699 -123.59772 5.02928 2.32360 -123.56472 719.53582
|
|
3315.0000 -128.20908 -122.27227 5.93680 2.39672 -122.53300 790.42425
|
|
3320.0000 -129.59527 -125.26590 4.32937 2.28570 -124.09951 703.04396
|
|
3325.0000 -130.86246 -126.32270 4.53976 2.19217 -125.41921 660.70628
|
|
3330.0000 -128.72034 -124.25342 4.46692 2.18427 -125.53058 628.87942
|
|
3335.0000 -128.56128 -123.65581 4.90547 2.31068 -123.74706 721.63648
|
|
3340.0000 -128.88884 -124.48919 4.39965 2.26034 -124.45737 655.19911
|
|
3345.0000 -129.68140 -124.92711 4.75429 2.26144 -124.44181 690.83052
|
|
3350.0000 -129.05618 -124.03117 5.02501 2.24709 -124.64433 680.73111
|
|
3355.0000 -128.33634 -123.73439 4.60195 2.27295 -124.27942 697.41404
|
|
3360.0000 -129.51594 -124.79428 4.72166 2.24545 -124.66745 672.05790
|
|
3365.0000 -129.27612 -124.41007 4.86605 2.28122 -124.16270 706.77929
|
|
3370.0000 -128.99330 -123.05945 5.93385 2.31784 -123.64595 744.44066
|
|
3375.0000 -128.84456 -123.84326 5.00130 2.29447 -123.97575 705.68939
|
|
3380.0000 -128.42250 -123.63087 4.79162 2.32704 -123.51623 752.64037
|
|
3385.0000 -127.95664 -123.77713 4.17951 2.29557 -123.96020 707.37814
|
|
3390.0000 -128.98819 -124.58029 4.40789 2.31150 -123.73542 745.74508
|
|
3395.0000 -129.77736 -125.67533 4.10202 2.23147 -124.86462 639.78369
|
|
3400.0000 -129.93546 -124.90504 5.03043 2.19567 -125.36976 634.63472
|
|
3405.0000 -130.24655 -125.66019 4.58636 2.21799 -125.05482 671.92343
|
|
3410.0000 -129.55560 -125.67311 3.88250 2.20335 -125.26138 658.69484
|
|
3415.0000 -129.89810 -125.14872 4.74938 2.21280 -125.12806 653.22040
|
|
3420.0000 -129.37803 -124.11253 5.26550 2.25289 -124.56242 717.30255
|
|
3425.0000 -129.26350 -124.30337 4.96014 2.24404 -124.68729 700.86802
|
|
3430.0000 -129.06667 -125.26833 3.79834 2.24630 -124.65546 701.76112
|
|
3435.0000 -128.38465 -124.10920 4.27544 2.27542 -124.24455 721.70803
|
|
3440.0000 -127.86435 -123.53424 4.33011 2.32939 -123.48309 750.61624
|
|
3445.0000 -128.38079 -123.86446 4.51633 2.27616 -124.23413 718.61458
|
|
3450.0000 -129.61263 -125.30021 4.31243 2.23306 -124.84223 692.56471
|
|
3455.0000 -129.39289 -125.29799 4.09490 2.21907 -125.03968 651.88758
|
|
3460.0000 -129.34459 -124.58329 4.76130 2.27027 -124.31723 703.02818
|
|
3465.0000 -128.54626 -124.46221 4.08405 2.26237 -124.42868 702.62694
|
|
3470.0000 -129.17281 -124.48350 4.68931 2.26011 -124.46053 676.07168
|
|
3475.0000 -130.05375 -125.28901 4.76474 2.22316 -124.98193 707.63431
|
|
3480.0000 -129.93293 -125.77994 4.15299 2.14485 -126.08690 601.23128
|
|
3485.0000 -128.03285 -124.61509 3.41776 2.23086 -124.87326 670.72196
|
|
3490.0000 -128.53082 -123.17500 5.35582 2.31536 -123.68103 730.73104
|
|
3495.0000 -127.95321 -123.50027 4.45294 2.32708 -123.51559 725.34017
|
|
3500.0000 -128.55243 -123.72700 4.82543 2.31491 -123.68731 717.85415
|
|
FREEZING PROCESS: loop number 15 T-loop= 666.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 666.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32952 2.45634 0.87090
|
|
force_rgl> df(natom) 0.36977 -3.13681 -2.99366
|
|
3505.0000 -129.46119 -125.04392 4.41727 2.27481 -124.25318 702.26994
|
|
3510.0000 -129.97854 -125.66522 4.31331 2.21928 -125.03661 662.81057
|
|
3515.0000 -129.37288 -124.93880 4.43408 2.16897 -125.74658 610.92573
|
|
3520.0000 -129.22068 -125.58876 3.63192 2.17687 -125.63499 612.97039
|
|
3525.0000 -130.22474 -125.95856 4.26617 2.17856 -125.61117 617.61725
|
|
3530.0000 -130.24487 -125.50438 4.74050 2.15290 -125.97324 605.68531
|
|
3535.0000 -128.89690 -123.43531 5.46158 2.27148 -124.30012 704.12423
|
|
3540.0000 -128.56321 -124.05391 4.50930 2.30855 -123.77711 707.01945
|
|
3545.0000 -128.51672 -123.72548 4.79124 2.30690 -123.80033 713.58936
|
|
3550.0000 -130.20276 -125.20535 4.99741 2.27341 -124.27289 698.50613
|
|
3555.0000 -129.25380 -124.64815 4.60565 2.24682 -124.64801 655.78203
|
|
3560.0000 -128.25090 -123.72820 4.52271 2.28636 -124.09018 692.08906
|
|
3565.0000 -130.40807 -126.07394 4.33413 2.20651 -125.21680 657.12930
|
|
3570.0000 -129.35057 -125.43472 3.91584 2.14359 -126.10460 611.69563
|
|
3575.0000 -129.51096 -124.77360 4.73736 2.22108 -125.01125 669.09199
|
|
3580.0000 -128.64761 -123.89932 4.74830 2.28658 -124.08707 710.33531
|
|
3585.0000 -129.92583 -126.15271 3.77312 2.17172 -125.70771 616.03321
|
|
3590.0000 -130.30562 -126.77007 3.53555 2.15072 -126.00398 595.54285
|
|
3595.0000 -129.48566 -124.92686 4.55880 2.14805 -126.04171 600.43272
|
|
3600.0000 -129.00997 -124.16301 4.84696 2.25617 -124.51619 669.83145
|
|
3605.0000 -129.37267 -124.00108 5.37158 2.28562 -124.10065 718.41946
|
|
3610.0000 -129.09712 -123.89725 5.19988 2.25530 -124.52839 680.98208
|
|
3615.0000 -130.22758 -125.85052 4.37706 2.18181 -125.56536 635.52981
|
|
3620.0000 -128.62076 -124.52812 4.09264 2.21318 -125.12266 629.23041
|
|
3625.0000 -128.07525 -123.81511 4.26013 2.26754 -124.35580 705.58371
|
|
3630.0000 -129.19403 -124.95417 4.23987 2.24098 -124.73054 671.04896
|
|
3635.0000 -130.24408 -125.31804 4.92604 2.20461 -125.24372 621.26531
|
|
3640.0000 -129.61532 -125.22446 4.39086 2.22420 -124.96719 698.41524
|
|
3645.0000 -127.93295 -123.85769 4.07525 2.23629 -124.79666 685.29323
|
|
3650.0000 -128.93343 -124.24551 4.68792 2.30376 -123.84466 714.10166
|
|
3655.0000 -129.68903 -124.62956 5.05947 2.26090 -124.44946 692.75983
|
|
3660.0000 -129.25309 -125.63900 3.61409 2.19254 -125.41390 650.64392
|
|
3665.0000 -129.61115 -124.96991 4.64123 2.19732 -125.34647 623.22111
|
|
3670.0000 -130.13425 -125.77185 4.36240 2.21730 -125.06461 645.42704
|
|
3675.0000 -129.09692 -124.04194 5.05497 2.22487 -124.95783 646.48684
|
|
3680.0000 -130.08126 -124.29594 5.78531 2.31289 -123.71587 746.89268
|
|
3685.0000 -129.71468 -124.96554 4.74914 2.28550 -124.10227 709.11870
|
|
3690.0000 -129.37923 -124.15853 5.22070 2.21957 -125.03251 629.62904
|
|
3695.0000 -128.61980 -123.98046 4.63933 2.28689 -124.08273 702.33187
|
|
3700.0000 -128.89906 -124.43564 4.46342 2.28834 -124.06223 697.91184
|
|
3705.0000 -129.37989 -124.96505 4.41484 2.27132 -124.30243 664.58430
|
|
3710.0000 -129.12147 -124.63806 4.48342 2.24163 -124.72128 671.01629
|
|
3715.0000 -128.76235 -123.64367 5.11868 2.28484 -124.11159 676.51486
|
|
3720.0000 -130.50162 -126.16238 4.33925 2.25469 -124.53710 678.15859
|
|
3725.0000 -129.15996 -124.99393 4.16603 2.19824 -125.33350 642.62081
|
|
3730.0000 -129.31133 -124.79468 4.51664 2.21715 -125.06666 668.42681
|
|
3735.0000 -129.78491 -125.28518 4.49972 2.23571 -124.80481 696.98256
|
|
3740.0000 -129.68789 -125.64462 4.04327 2.21062 -125.15891 664.23924
|
|
3745.0000 -130.01569 -126.35560 3.66008 2.14297 -126.11339 598.21878
|
|
3750.0000 -130.39551 -125.38404 5.01147 2.17930 -125.60081 614.34678
|
|
FREEZING PROCESS: loop number 16 T-loop= 641.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 641.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.28489 0.45112 1.47763
|
|
force_rgl> df(natom) -0.00588 -0.73252 -0.65996
|
|
3755.0000 -129.26260 -124.95653 4.30607 2.22153 -125.00485 677.28443
|
|
3760.0000 -129.46823 -125.16856 4.29967 2.20421 -125.24924 616.32490
|
|
3765.0000 -130.21436 -125.39674 4.81762 2.20037 -125.30347 643.48007
|
|
3770.0000 -129.86160 -125.96177 3.89983 2.18710 -125.49074 627.03435
|
|
3775.0000 -129.47231 -125.15620 4.31611 2.17727 -125.62939 625.18686
|
|
3780.0000 -129.85894 -125.81893 4.04002 2.19611 -125.36365 632.74345
|
|
3785.0000 -129.30649 -125.25827 4.04822 2.17870 -125.60925 627.97699
|
|
3790.0000 -129.37926 -125.14796 4.23129 2.22179 -125.00126 672.42487
|
|
3795.0000 -129.72602 -125.18482 4.54119 2.20624 -125.22062 657.41119
|
|
3800.0000 -129.90248 -125.72111 4.18136 2.17167 -125.70836 620.99376
|
|
3805.0000 -128.54507 -124.00065 4.54441 2.21839 -125.04923 637.04393
|
|
3810.0000 -130.30839 -125.57753 4.73086 2.22959 -124.89117 636.61330
|
|
3815.0000 -130.96897 -126.74702 4.22194 2.08095 -126.98852 571.93360
|
|
3820.0000 -130.97296 -126.63174 4.34122 2.08524 -126.92798 573.27417
|
|
3825.0000 -131.29595 -126.99846 4.29749 2.09164 -126.83768 560.98784
|
|
3830.0000 -131.02621 -127.45901 3.56721 2.08203 -126.97321 555.70887
|
|
3835.0000 -131.09281 -127.08153 4.01127 2.04597 -127.48197 524.45965
|
|
3840.0000 -128.91529 -124.87589 4.03940 2.17050 -125.72492 620.47224
|
|
3845.0000 -128.84142 -124.60745 4.23397 2.24759 -124.63721 678.30844
|
|
3850.0000 -128.52397 -124.20082 4.32315 2.24377 -124.69115 641.79716
|
|
3855.0000 -130.56494 -125.54635 5.01859 2.22486 -124.95791 655.34508
|
|
3860.0000 -129.86803 -125.66134 4.20670 2.20599 -125.22416 658.22401
|
|
3865.0000 -131.05062 -126.62374 4.42688 2.12645 -126.34641 613.56180
|
|
3870.0000 -131.09978 -126.07524 5.02454 2.15507 -125.94265 615.49362
|
|
3875.0000 -130.24363 -125.23338 5.01025 2.15228 -125.98196 628.58296
|
|
3880.0000 -129.26609 -124.33672 4.92937 2.21283 -125.12765 689.71967
|
|
3885.0000 -130.17619 -126.17170 4.00449 2.24838 -124.62601 664.94791
|
|
3890.0000 -129.09261 -125.15584 3.93677 2.18395 -125.53520 627.13001
|
|
3895.0000 -129.96263 -125.73720 4.22543 2.17412 -125.67387 606.57646
|
|
3900.0000 -129.95610 -124.80450 5.15160 2.16459 -125.80837 635.37416
|
|
3905.0000 -128.48245 -124.52654 3.95591 2.21230 -125.13511 648.93048
|
|
3910.0000 -129.23478 -124.60273 4.63205 2.28279 -124.14051 710.06710
|
|
3915.0000 -129.06613 -124.71196 4.35417 2.25077 -124.59233 675.66316
|
|
3920.0000 -129.34198 -124.61284 4.72914 2.20002 -125.30842 632.58806
|
|
3925.0000 -129.58433 -124.97641 4.60791 2.18606 -125.50532 630.93155
|
|
3930.0000 -130.73555 -124.88863 5.84692 2.21539 -125.09157 671.80602
|
|
3935.0000 -129.75739 -125.35277 4.40462 2.20491 -125.23939 649.05198
|
|
3940.0000 -129.40996 -125.05854 4.35142 2.19460 -125.38483 647.62082
|
|
3945.0000 -128.55903 -124.30469 4.25434 2.24769 -124.63584 685.64035
|
|
3950.0000 -129.19531 -124.80306 4.39225 2.23407 -124.82798 631.83429
|
|
3955.0000 -129.44918 -124.81156 4.63762 2.20216 -125.27827 651.12803
|
|
3960.0000 -129.88481 -125.14063 4.74418 2.21935 -125.03561 674.81966
|
|
3965.0000 -129.00296 -124.84800 4.15496 2.21817 -125.05228 667.15428
|
|
3970.0000 -128.88680 -124.86499 4.02180 2.26021 -124.45912 657.51882
|
|
3975.0000 -129.63357 -125.34479 4.28878 2.20994 -125.16844 648.86457
|
|
3980.0000 -129.95926 -125.01453 4.94474 2.20490 -125.23955 654.41242
|
|
3985.0000 -129.75883 -126.02094 3.73789 2.21108 -125.15230 653.82408
|
|
3990.0000 -130.25162 -125.77407 4.47754 2.15648 -125.92268 622.71694
|
|
3995.0000 -129.85386 -124.29002 5.56384 2.23683 -124.78904 690.02282
|
|
4000.0000 -129.94955 -125.25953 4.69001 2.23948 -124.75167 676.51309
|
|
FREEZING PROCESS: loop number 17 T-loop= 616.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 616.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42059 0.00568 -3.02747
|
|
force_rgl> df(natom) 0.68178 -1.32585 -3.15891
|
|
4005.0000 -129.68589 -125.99518 3.69071 2.17434 -125.67074 649.64254
|
|
4010.0000 -130.32070 -126.06855 4.25215 2.14873 -126.03209 589.26663
|
|
4015.0000 -129.76764 -125.89247 3.87517 2.14824 -126.03906 588.11271
|
|
4020.0000 -129.69953 -125.75861 3.94092 2.16721 -125.77138 603.17177
|
|
4025.0000 -129.60326 -125.17614 4.42712 2.17696 -125.63382 627.37553
|
|
4030.0000 -130.28429 -126.77619 3.50809 2.14466 -126.08958 594.70128
|
|
4035.0000 -131.19915 -127.69136 3.50779 2.04992 -127.42633 524.69614
|
|
4040.0000 -129.24606 -124.47673 4.76934 2.13817 -126.18104 616.71938
|
|
4045.0000 -130.03506 -126.13839 3.89667 2.20976 -125.17092 676.79849
|
|
4050.0000 -129.86259 -126.42509 3.43750 2.14186 -126.12897 617.67220
|
|
4055.0000 -130.75223 -126.93129 3.82094 2.11031 -126.57422 603.18813
|
|
4060.0000 -130.70459 -124.62523 6.07935 2.12280 -126.39792 617.53070
|
|
4065.0000 -129.62036 -124.64841 4.97195 2.26483 -124.39399 680.29099
|
|
4070.0000 -129.56199 -125.44695 4.11504 2.21366 -125.11601 625.00701
|
|
4075.0000 -130.17723 -125.92145 4.25578 2.15349 -125.96489 580.14905
|
|
4080.0000 -129.67974 -125.12754 4.55220 2.19637 -125.35993 645.08992
|
|
4085.0000 -129.95084 -125.39096 4.55988 2.17216 -125.70150 600.45303
|
|
4090.0000 -128.82478 -124.14933 4.67545 2.27613 -124.23446 700.81439
|
|
4095.0000 -128.22757 -122.97793 5.24964 2.29906 -123.91100 702.15956
|
|
4100.0000 -129.77651 -125.46700 4.30951 2.24753 -124.63812 671.04001
|
|
4105.0000 -130.22867 -126.87365 3.35501 2.12174 -126.41299 571.07019
|
|
4110.0000 -130.47615 -125.48634 4.98981 2.13609 -126.21049 598.97049
|
|
4115.0000 -129.97382 -125.78768 4.18614 2.19162 -125.42697 647.65343
|
|
4120.0000 -131.33549 -125.89315 5.44234 2.12322 -126.39198 618.76109
|
|
4125.0000 -132.27524 -128.23951 4.03573 2.06429 -127.22359 618.78111
|
|
4130.0000 -131.97116 -128.07814 3.89301 1.98338 -128.36511 570.44364
|
|
4135.0000 -131.80483 -128.23753 3.56730 1.98952 -128.27847 565.97880
|
|
4140.0000 -131.50639 -127.89103 3.61536 2.00538 -128.05472 570.43597
|
|
4145.0000 -131.70009 -127.82757 3.87252 2.01816 -127.87443 585.90678
|
|
4150.0000 -132.80780 -128.24678 4.56102 2.01206 -127.96054 596.91465
|
|
4155.0000 -131.73331 -127.57014 4.16317 1.99901 -128.14461 582.40695
|
|
4160.0000 -131.50126 -127.65489 3.84637 2.03272 -127.66900 610.10130
|
|
4165.0000 -131.94088 -127.83815 4.10273 2.01189 -127.96293 584.71168
|
|
4170.0000 -131.60457 -127.34501 4.25957 2.03148 -127.68643 610.00603
|
|
4175.0000 -131.70810 -126.96357 4.74453 2.03997 -127.56672 602.93423
|
|
4180.0000 -132.16536 -127.41325 4.75211 2.03021 -127.70440 621.14098
|
|
4185.0000 -132.43561 -128.59285 3.84276 2.02122 -127.83119 600.59035
|
|
4190.0000 -132.44674 -127.35194 5.09481 1.99254 -128.23585 588.98300
|
|
4195.0000 -131.53995 -127.12269 4.41726 2.06669 -127.18971 636.33617
|
|
4200.0000 -130.42486 -126.03458 4.39028 2.09292 -126.81959 646.89725
|
|
4205.0000 -130.70358 -126.15193 4.55165 2.14700 -126.05645 681.94272
|
|
4210.0000 -131.66133 -126.63158 5.02975 2.10260 -126.68303 641.21790
|
|
4215.0000 -130.09777 -126.24533 3.85245 2.12385 -126.38313 670.66275
|
|
4220.0000 -130.87651 -127.07870 3.79781 2.14640 -126.06494 630.54930
|
|
4225.0000 -130.34376 -125.75962 4.58414 2.12238 -126.40393 594.41492
|
|
4230.0000 -128.99992 -124.63736 4.36256 2.21355 -125.11746 672.27395
|
|
4235.0000 -129.39764 -124.76682 4.63082 2.27264 -124.28378 709.55000
|
|
4240.0000 -129.62461 -125.68621 3.93840 2.26072 -124.45192 710.76997
|
|
4245.0000 -129.90538 -125.77224 4.13314 2.21416 -125.10897 674.66767
|
|
4250.0000 -130.88619 -126.90796 3.97822 2.16293 -125.83170 625.98470
|
|
FREEZING PROCESS: loop number 18 T-loop= 591.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 591.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.00431 -0.59901 -0.77691
|
|
force_rgl> df(natom) 0.86414 1.90737 1.74603
|
|
4255.0000 -130.97863 -127.34108 3.63755 2.06131 -127.26560 533.32587
|
|
4260.0000 -129.55207 -126.27616 3.27590 2.09964 -126.72477 590.85533
|
|
4265.0000 -130.16083 -125.99200 4.16884 2.14213 -126.12518 622.76872
|
|
4270.0000 -131.07906 -127.11963 3.95943 2.11247 -126.54373 578.60532
|
|
4275.0000 -130.59331 -126.02893 4.56438 2.10829 -126.60267 568.45418
|
|
4280.0000 -131.35765 -127.06603 4.29162 2.10701 -126.62071 579.30412
|
|
4285.0000 -130.48686 -127.04976 3.43710 2.06478 -127.21659 561.62307
|
|
4290.0000 -130.71300 -127.11282 3.60018 2.08522 -126.92824 558.99806
|
|
4295.0000 -131.37109 -127.26758 4.10351 2.07771 -127.03418 548.33291
|
|
4300.0000 -131.53950 -127.56114 3.97836 2.04744 -127.46131 529.48222
|
|
4305.0000 -130.34989 -126.38278 3.96711 2.08792 -126.89008 556.74065
|
|
4310.0000 -130.14567 -125.61124 4.53443 2.11974 -126.44115 579.19401
|
|
4315.0000 -130.65053 -126.47386 4.17667 2.14282 -126.11551 623.53752
|
|
4320.0000 -131.06303 -127.53487 3.52816 2.09885 -126.73595 598.62300
|
|
4325.0000 -131.09686 -127.09008 4.00678 2.03981 -127.56886 552.26076
|
|
4330.0000 -131.06311 -127.36524 3.69788 2.08490 -126.93266 579.05526
|
|
4335.0000 -129.84990 -126.16186 3.68804 2.11289 -126.53777 580.31154
|
|
4340.0000 -130.43078 -126.28157 4.14921 2.13656 -126.20377 555.70726
|
|
4345.0000 -130.44606 -126.43946 4.00661 2.11053 -126.57112 581.57675
|
|
4350.0000 -130.73505 -126.03177 4.70328 2.14740 -126.05093 608.49615
|
|
4355.0000 -129.51837 -124.91170 4.60667 2.16816 -125.75796 643.44333
|
|
4360.0000 -130.33184 -126.84589 3.48595 2.14520 -126.08193 621.08898
|
|
4365.0000 -130.87376 -127.43699 3.43677 2.06807 -127.17016 549.43423
|
|
4370.0000 -131.30168 -127.77990 3.52178 2.06043 -127.27798 538.72809
|
|
4375.0000 -130.86932 -127.76839 3.10094 1.99785 -128.16102 480.19364
|
|
4380.0000 -130.62601 -125.64084 4.98517 2.08494 -126.93210 561.89477
|
|
4385.0000 -130.14223 -126.29418 3.84804 2.14334 -126.10812 580.81979
|
|
4390.0000 -130.31053 -126.44694 3.86359 2.14460 -126.09038 612.82077
|
|
4395.0000 -130.32130 -126.36160 3.95969 2.11685 -126.48186 576.67321
|
|
4400.0000 -130.60568 -126.39314 4.21254 2.11449 -126.51519 598.92568
|
|
4405.0000 -130.68333 -126.49878 4.18455 2.10837 -126.60164 589.45459
|
|
4410.0000 -129.55231 -126.11806 3.43425 2.14595 -126.07133 605.09860
|
|
4415.0000 -129.87243 -126.67564 3.19680 2.12470 -126.37112 582.41085
|
|
4420.0000 -130.45627 -126.42658 4.02969 2.13832 -126.17894 602.52648
|
|
4425.0000 -130.78435 -126.20088 4.58347 2.11157 -126.55638 608.56243
|
|
4430.0000 -130.85361 -126.35710 4.49651 2.13674 -126.20133 626.61066
|
|
4435.0000 -131.33375 -126.55496 4.77880 2.11823 -126.46247 605.58125
|
|
4440.0000 -130.24612 -127.04665 3.19946 2.08720 -126.90027 575.22178
|
|
4445.0000 -131.01642 -127.65292 3.36351 2.07074 -127.13251 538.06222
|
|
4450.0000 -130.83863 -127.03650 3.80213 2.06888 -127.15878 571.57341
|
|
4455.0000 -130.44652 -126.22225 4.22427 2.13048 -126.28955 611.16435
|
|
4460.0000 -130.81717 -127.09929 3.71789 2.09741 -126.75618 570.60334
|
|
4465.0000 -131.35156 -127.10828 4.24328 2.06710 -127.18387 582.26982
|
|
4470.0000 -130.10244 -126.36767 3.73476 2.08974 -126.86446 568.77837
|
|
4475.0000 -130.07051 -126.05206 4.01846 2.13570 -126.21595 598.55678
|
|
4480.0000 -130.48146 -126.51187 3.96959 2.11560 -126.49962 589.69601
|
|
4485.0000 -130.65496 -126.93044 3.72452 2.11735 -126.47481 580.17945
|
|
4490.0000 -131.16589 -126.72387 4.44202 2.06601 -127.19930 561.88442
|
|
4495.0000 -130.48039 -125.89375 4.58664 2.10913 -126.59089 581.12849
|
|
4500.0000 -129.91786 -125.74046 4.17740 2.19042 -125.44382 621.36712
|
|
FREEZING PROCESS: loop number 19 T-loop= 566.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 566.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.53443 0.31526 0.71037
|
|
force_rgl> df(natom) 3.42344 -0.44458 -4.62564
|
|
4505.0000 -129.90159 -126.21447 3.68712 2.14639 -126.06512 602.95526
|
|
4510.0000 -130.80983 -125.61342 5.19641 2.11265 -126.54120 588.18568
|
|
4515.0000 -131.17178 -126.96769 4.20409 2.16711 -125.77278 612.56568
|
|
4520.0000 -131.38153 -126.80088 4.58065 2.10112 -126.70384 574.16643
|
|
4525.0000 -131.13516 -127.02601 4.10916 2.12510 -126.36558 631.11259
|
|
4530.0000 -130.33933 -126.22242 4.11691 2.12733 -126.33409 623.48528
|
|
4535.0000 -130.23094 -126.27327 3.95767 2.13578 -126.21480 582.02881
|
|
4540.0000 -130.35270 -127.21897 3.13374 2.11604 -126.49332 588.98267
|
|
4545.0000 -129.88641 -126.23538 3.65103 2.08106 -126.98694 534.12691
|
|
4550.0000 -130.51321 -126.01938 4.49383 2.09995 -126.72032 554.08717
|
|
4555.0000 -130.72082 -127.09672 3.62410 2.10208 -126.69039 581.47833
|
|
4560.0000 -130.07242 -126.55356 3.51886 2.08057 -126.99379 568.26651
|
|
4565.0000 -131.60564 -128.28677 3.31887 2.07524 -127.06898 557.70717
|
|
4570.0000 -130.81142 -127.79880 3.01262 1.98810 -128.29849 489.67284
|
|
4575.0000 -131.57562 -127.72324 3.85237 2.02176 -127.82359 535.42488
|
|
4580.0000 -131.55605 -127.88659 3.66945 2.02832 -127.73110 521.76233
|
|
4585.0000 -131.73992 -127.57981 4.16011 2.04664 -127.47250 534.43985
|
|
4590.0000 -131.73886 -127.86281 3.87605 2.07026 -127.13935 554.09512
|
|
4595.0000 -130.19992 -126.71940 3.48053 2.06197 -127.25624 556.73365
|
|
4600.0000 -130.70681 -127.29218 3.41463 2.06855 -127.16344 539.76221
|
|
4605.0000 -130.54335 -127.20739 3.33596 2.06965 -127.14783 548.12408
|
|
4610.0000 -131.01313 -127.18030 3.83284 2.06259 -127.24747 538.00395
|
|
4615.0000 -131.35409 -127.93933 3.41476 2.05281 -127.38553 521.82250
|
|
4620.0000 -131.07479 -126.89414 4.18064 2.03629 -127.61861 525.38664
|
|
4625.0000 -131.10285 -127.37471 3.72815 2.08061 -126.99321 582.88979
|
|
4630.0000 -130.77552 -126.89999 3.87553 2.07599 -127.05849 552.71500
|
|
4635.0000 -131.74990 -127.87800 3.87191 2.06027 -127.28029 540.26076
|
|
4640.0000 -131.17883 -126.99179 4.18704 2.05580 -127.34329 551.28790
|
|
4645.0000 -130.37702 -126.43239 3.94463 2.10390 -126.66470 589.88452
|
|
4650.0000 -129.83670 -126.38743 3.44927 2.11860 -126.45721 582.39345
|
|
4655.0000 -130.91404 -126.93142 3.98262 2.09227 -126.82870 558.96159
|
|
4660.0000 -130.53778 -127.03249 3.50529 2.07322 -127.09759 568.36687
|
|
4665.0000 -131.57493 -127.98241 3.59252 2.04827 -127.44951 536.20163
|
|
4670.0000 -130.37835 -127.10894 3.26941 2.07075 -127.13238 573.21362
|
|
4675.0000 -131.32901 -127.74298 3.58603 2.04124 -127.54877 532.98597
|
|
4680.0000 -131.52995 -127.58557 3.94438 2.00965 -127.99450 524.67792
|
|
4685.0000 -130.96593 -126.85707 4.10886 2.08752 -126.89573 587.07255
|
|
4690.0000 -130.91815 -126.56330 4.35486 2.10485 -126.65117 574.80815
|
|
4695.0000 -130.62552 -127.20329 3.42223 2.09226 -126.82889 565.93514
|
|
4700.0000 -131.16659 -126.47875 4.68784 2.09900 -126.73379 580.90282
|
|
4705.0000 -130.82108 -126.29308 4.52801 2.13307 -126.25301 628.07284
|
|
4710.0000 -130.57288 -126.54228 4.03060 2.09963 -126.72484 595.48544
|
|
4715.0000 -131.32016 -128.13358 3.18658 2.04868 -127.44372 523.17704
|
|
4720.0000 -131.37634 -127.15167 4.22467 2.03232 -127.67456 541.82960
|
|
4725.0000 -130.78256 -126.70420 4.07836 2.09170 -126.83676 570.58596
|
|
4730.0000 -130.60461 -127.20582 3.39879 2.06698 -127.18555 531.92378
|
|
4735.0000 -130.87592 -126.66379 4.21213 2.07808 -127.02899 551.88382
|
|
4740.0000 -130.49505 -126.58168 3.91337 2.14242 -126.12110 616.40599
|
|
4745.0000 -130.77284 -126.61295 4.15990 2.10543 -126.64311 583.22584
|
|
4750.0000 -131.61566 -127.90151 3.71415 2.05099 -127.41112 501.92346
|
|
FREEZING PROCESS: loop number 20 T-loop= 541.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 541.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.08807 0.95634 -0.26233
|
|
force_rgl> df(natom) -4.01474 -1.49408 -0.50334
|
|
4755.0000 -130.66098 -127.22907 3.43192 2.02007 -127.84744 487.61539
|
|
4760.0000 -130.68890 -127.29646 3.39244 2.05595 -127.34122 538.15095
|
|
4765.0000 -130.42765 -126.32437 4.10328 2.12030 -126.43329 593.60771
|
|
4770.0000 -131.54367 -127.12287 4.42080 2.09086 -126.84860 555.13970
|
|
4775.0000 -131.26847 -127.96939 3.29909 2.02136 -127.82923 493.91587
|
|
4780.0000 -131.21449 -127.77785 3.43665 2.01263 -127.95244 491.49916
|
|
4785.0000 -131.60510 -128.62014 2.98496 1.98332 -128.36599 492.14988
|
|
4790.0000 -131.64369 -128.58564 3.05805 1.98345 -128.36417 466.71807
|
|
4795.0000 -130.75835 -128.05729 2.70106 1.97634 -128.46443 449.75943
|
|
4800.0000 -130.71414 -127.28306 3.43109 2.03002 -127.70708 501.46935
|
|
4805.0000 -131.51321 -128.33049 3.18273 2.00847 -128.01112 482.87043
|
|
4810.0000 -131.24713 -128.02437 3.22276 1.99117 -128.25526 474.32799
|
|
4815.0000 -130.86220 -127.63444 3.22777 2.03860 -127.58601 514.96844
|
|
4820.0000 -130.60912 -127.50765 3.10147 2.02538 -127.77260 499.97430
|
|
4825.0000 -131.26442 -127.85572 3.40870 2.03106 -127.69235 510.10104
|
|
4830.0000 -131.14873 -127.61514 3.53359 2.01339 -127.94176 473.04617
|
|
4835.0000 -130.90265 -127.22452 3.67812 2.04505 -127.49495 534.45347
|
|
4840.0000 -131.48910 -127.82067 3.66843 2.05818 -127.30979 538.19983
|
|
4845.0000 -131.17359 -127.81713 3.35646 2.02247 -127.81361 514.39889
|
|
4850.0000 -131.34122 -127.82086 3.52035 2.01912 -127.86084 508.40721
|
|
4855.0000 -130.26381 -127.18522 3.07858 2.03735 -127.60361 514.03110
|
|
4860.0000 -130.46485 -126.92272 3.54213 2.09131 -126.84227 537.90830
|
|
4865.0000 -131.13629 -128.23512 2.90117 2.05537 -127.34944 517.74632
|
|
4870.0000 -130.82934 -126.27356 4.55578 2.08635 -126.91226 555.06200
|
|
4875.0000 -129.97570 -126.38187 3.59384 2.13332 -126.24955 581.92284
|
|
4880.0000 -129.81399 -125.74368 4.07031 2.13376 -126.24327 594.89940
|
|
4885.0000 -130.51757 -127.03002 3.48756 2.07102 -127.12861 550.65106
|
|
4890.0000 -130.92330 -126.95548 3.96782 2.09184 -126.83483 577.59641
|
|
4895.0000 -129.72000 -126.26856 3.45144 2.10512 -126.64748 557.89130
|
|
4900.0000 -130.63243 -127.24818 3.38425 2.09005 -126.86001 537.26134
|
|
4905.0000 -131.09600 -127.16659 3.92941 2.06168 -127.26042 529.25373
|
|
4910.0000 -130.80777 -127.23862 3.56915 2.07808 -127.02898 546.80722
|
|
4915.0000 -131.96952 -128.25141 3.71811 2.02822 -127.73249 516.22903
|
|
4920.0000 -131.38423 -127.20089 4.18334 2.00257 -128.09443 502.14186
|
|
4925.0000 -130.88841 -127.02701 3.86140 2.07162 -127.12012 563.10957
|
|
4930.0000 -130.27719 -127.16578 3.11141 2.03947 -127.57379 520.17959
|
|
4935.0000 -130.69027 -126.21211 4.47816 2.11376 -126.52546 601.67634
|
|
4940.0000 -129.88130 -125.34027 4.54103 2.18033 -125.58621 642.09076
|
|
4945.0000 -131.00975 -126.38323 4.62652 2.17050 -125.72498 622.03375
|
|
4950.0000 -130.93042 -127.19589 3.73452 2.07108 -127.12775 514.68867
|
|
4955.0000 -130.98439 -127.04991 3.93448 2.08545 -126.92503 521.55896
|
|
4960.0000 -130.78265 -127.63201 3.15063 2.06879 -127.16008 523.86704
|
|
4965.0000 -131.18527 -126.94082 4.24444 2.07086 -127.13088 521.17934
|
|
4970.0000 -130.38749 -127.00735 3.38015 2.06399 -127.22778 549.35083
|
|
4975.0000 -131.45994 -128.12778 3.33216 2.02240 -127.81456 511.59903
|
|
4980.0000 -130.59899 -127.17025 3.42874 2.03990 -127.56769 512.53749
|
|
4985.0000 -130.14374 -126.01909 4.12465 2.12554 -126.35935 590.45752
|
|
4990.0000 -130.15983 -126.08061 4.07922 2.12912 -126.30879 583.38743
|
|
4995.0000 -130.60496 -126.84259 3.76238 2.10079 -126.70855 532.17039
|
|
5000.0000 -131.26703 -127.24047 4.02656 2.07110 -127.12742 535.10186
|
|
FREEZING PROCESS: loop number 21 T-loop= 516.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 516.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67958 0.90543 -0.65303
|
|
force_rgl> df(natom) 0.99650 1.55865 -0.49260
|
|
5005.0000 -131.03084 -127.27970 3.75114 2.02828 -127.73168 535.43023
|
|
5010.0000 -131.10691 -126.94027 4.16664 2.03577 -127.62595 538.03315
|
|
5015.0000 -130.84995 -127.02211 3.82784 2.07907 -127.01495 561.59408
|
|
5020.0000 -130.95437 -127.32087 3.63349 2.04783 -127.45576 539.32578
|
|
5025.0000 -131.10475 -128.22727 2.87748 2.05555 -127.34686 536.63852
|
|
5030.0000 -130.58526 -127.18179 3.40346 2.04373 -127.51366 523.81090
|
|
5035.0000 -131.84148 -127.64111 4.20037 2.05672 -127.33034 532.45180
|
|
5040.0000 -131.94159 -128.29732 3.64427 2.00020 -128.12788 504.39789
|
|
5045.0000 -131.85753 -128.12937 3.72816 1.97798 -128.44132 464.77881
|
|
5050.0000 -131.50618 -127.90247 3.60371 2.03546 -127.63025 539.62248
|
|
5055.0000 -130.97776 -126.93787 4.03989 2.00057 -128.12256 510.04183
|
|
5060.0000 -130.38151 -127.02218 3.35933 2.10004 -126.71906 566.37284
|
|
5065.0000 -130.41232 -126.99979 3.41253 2.06686 -127.18719 544.38814
|
|
5070.0000 -131.09717 -127.56400 3.53317 2.04828 -127.44945 519.58276
|
|
5075.0000 -131.05609 -127.05546 4.00063 2.04815 -127.45131 538.56243
|
|
5080.0000 -132.11507 -127.74194 4.37313 2.03224 -127.67573 529.08345
|
|
5085.0000 -132.06649 -128.53678 3.52971 1.99557 -128.19318 493.95310
|
|
5090.0000 -131.23347 -128.13652 3.09695 1.96864 -128.57312 465.28305
|
|
5095.0000 -130.95119 -127.30075 3.65044 2.01869 -127.86699 505.06552
|
|
5100.0000 -132.04092 -127.26491 4.77601 2.05795 -127.31295 535.94973
|
|
5105.0000 -131.06622 -127.42758 3.63864 2.07123 -127.12564 559.68333
|
|
5110.0000 -131.03717 -128.22725 2.80992 2.01168 -127.96590 486.02740
|
|
5115.0000 -131.45451 -128.31584 3.13868 1.95675 -128.74082 448.39828
|
|
5120.0000 -131.76398 -128.40066 3.36332 1.97709 -128.45387 479.02689
|
|
5125.0000 -131.56819 -127.73084 3.83734 1.99901 -128.14462 508.06713
|
|
5130.0000 -131.64025 -128.08682 3.55342 2.02216 -127.81790 523.55282
|
|
5135.0000 -131.48966 -128.12172 3.36794 2.00572 -128.04994 496.06969
|
|
5140.0000 -131.28881 -128.17828 3.11052 2.01857 -127.86857 519.53045
|
|
5145.0000 -131.58251 -127.74192 3.84058 2.01897 -127.86298 511.76841
|
|
5150.0000 -130.66336 -127.53411 3.12926 2.01834 -127.87182 528.37794
|
|
5155.0000 -132.63492 -129.45880 3.17612 1.94631 -128.88819 465.60247
|
|
5160.0000 -131.46696 -127.82216 3.64480 1.96526 -128.62087 493.50412
|
|
5165.0000 -131.40027 -128.08459 3.31568 2.00056 -128.12267 512.46906
|
|
5170.0000 -131.37859 -127.34990 4.02869 2.04607 -127.48054 546.22042
|
|
5175.0000 -131.32199 -127.01659 4.30539 2.07730 -127.03996 571.56077
|
|
5180.0000 -131.65123 -126.76365 4.88758 2.09754 -126.75432 590.09620
|
|
5185.0000 -131.44696 -127.87483 3.57213 2.03120 -127.69037 541.96265
|
|
5190.0000 -131.76962 -128.37946 3.39016 1.99613 -128.18519 501.68371
|
|
5195.0000 -131.12339 -127.82959 3.29380 2.03349 -127.65807 535.86922
|
|
5200.0000 -131.51196 -128.10426 3.40770 2.02512 -127.77621 501.56981
|
|
5205.0000 -132.09501 -128.02376 4.07125 2.02814 -127.73358 505.36056
|
|
5210.0000 -130.85137 -127.51108 3.34029 2.00915 -128.00148 494.42415
|
|
5215.0000 -131.55504 -128.22417 3.33087 2.03772 -127.59847 515.43011
|
|
5220.0000 -131.88325 -128.70312 3.18012 1.97924 -128.42358 474.74557
|
|
5225.0000 -131.79024 -128.70125 3.08899 1.98337 -128.36525 482.24923
|
|
5230.0000 -131.18855 -127.70991 3.47864 1.98591 -128.32939 476.17265
|
|
5235.0000 -130.62442 -126.70590 3.91852 2.04748 -127.46067 511.90720
|
|
5240.0000 -130.03278 -126.11765 3.91513 2.06089 -127.27154 532.21774
|
|
5245.0000 -130.73501 -127.07922 3.65579 2.11650 -126.48679 568.48768
|
|
5250.0000 -130.70555 -126.74214 3.96342 2.09532 -126.78569 555.35922
|
|
FREEZING PROCESS: loop number 22 T-loop= 491.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 491.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.19492 -1.08252 1.71526
|
|
force_rgl> df(natom) -0.29354 1.84963 -0.90699
|
|
5255.0000 -131.19632 -127.65904 3.53728 2.05524 -127.35126 530.25969
|
|
5260.0000 -131.29911 -128.32811 2.97100 2.00107 -128.11552 480.91738
|
|
5265.0000 -131.32224 -127.96814 3.35409 1.97645 -128.46297 460.10699
|
|
5270.0000 -131.64087 -128.36146 3.27941 2.00176 -128.10574 501.11422
|
|
5275.0000 -131.74149 -128.20864 3.53285 2.01343 -127.94107 513.98505
|
|
5280.0000 -130.90916 -127.38440 3.52476 2.03368 -127.65548 542.88424
|
|
5285.0000 -131.65990 -127.90056 3.75935 2.01749 -127.88383 514.46874
|
|
5290.0000 -131.83643 -128.53981 3.29662 1.98982 -128.27433 493.81137
|
|
5295.0000 -131.93017 -128.75862 3.17155 1.96581 -128.61305 465.34854
|
|
5300.0000 -131.92160 -128.65139 3.27021 1.97182 -128.52831 467.82178
|
|
5305.0000 -130.34046 -127.81683 2.52364 1.98228 -128.38060 459.98745
|
|
5310.0000 -131.84784 -128.69269 3.15516 2.00191 -128.10373 479.74272
|
|
5315.0000 -131.32879 -127.38226 3.94653 2.01507 -127.91802 502.54975
|
|
5320.0000 -131.32591 -128.13098 3.19493 2.04733 -127.46281 530.62356
|
|
5325.0000 -131.98920 -128.07563 3.91357 2.01245 -127.95502 527.78426
|
|
5330.0000 -131.82425 -128.61467 3.20957 2.00493 -128.06106 498.25221
|
|
5335.0000 -131.90870 -128.40312 3.50558 1.98442 -128.35047 483.83868
|
|
5340.0000 -131.97404 -128.73039 3.24365 1.97497 -128.48381 482.90117
|
|
5345.0000 -131.98507 -128.68448 3.30059 1.96456 -128.63063 464.13786
|
|
5350.0000 -131.69081 -128.38879 3.30202 1.98148 -128.39190 475.83620
|
|
5355.0000 -131.56428 -128.30001 3.26427 1.97537 -128.47815 474.19040
|
|
5360.0000 -132.68504 -129.41937 3.26567 1.92554 -129.18122 423.60337
|
|
5365.0000 -132.12499 -128.56925 3.55574 1.95420 -128.77692 454.49683
|
|
5370.0000 -132.41711 -128.74166 3.67545 1.93537 -129.04250 448.66957
|
|
5375.0000 -132.38756 -128.94470 3.44286 1.95631 -128.74712 467.54822
|
|
5380.0000 -132.34654 -129.14999 3.19656 1.93654 -129.02610 438.21279
|
|
5385.0000 -132.73170 -129.21798 3.51372 1.93787 -129.00730 457.34899
|
|
5390.0000 -131.10852 -127.30231 3.80621 1.99568 -128.19158 501.32273
|
|
5395.0000 -131.85523 -128.56276 3.29247 2.03083 -127.69558 525.78466
|
|
5400.0000 -132.00316 -128.98163 3.02153 1.97716 -128.45290 480.28415
|
|
5405.0000 -131.80567 -128.32220 3.48347 1.98095 -128.39947 476.44429
|
|
5410.0000 -131.26858 -127.87673 3.39185 1.98957 -128.27773 457.99426
|
|
5415.0000 -131.33805 -128.49983 2.83823 1.99170 -128.24773 474.27960
|
|
5420.0000 -132.10050 -129.43348 2.66702 1.96964 -128.55897 468.55528
|
|
5425.0000 -132.52037 -129.15702 3.36336 1.92310 -129.21566 447.45058
|
|
5430.0000 -132.01508 -128.32439 3.69069 1.97377 -128.50076 491.52375
|
|
5435.0000 -131.39235 -128.83194 2.56041 1.96600 -128.61030 490.49429
|
|
5440.0000 -131.96450 -129.03284 2.93166 1.96218 -128.66433 459.81330
|
|
5445.0000 -130.50170 -127.29907 3.20262 2.01380 -127.93593 479.52298
|
|
5450.0000 -131.93984 -127.71717 4.22267 2.01893 -127.86356 544.45588
|
|
5455.0000 -132.35657 -128.28275 4.07382 1.99487 -128.20308 573.61535
|
|
5460.0000 -131.78634 -128.13025 3.65609 1.99446 -128.20884 560.11094
|
|
5465.0000 -132.96851 -129.80237 3.16615 1.93714 -129.01755 515.96755
|
|
5470.0000 -132.08272 -128.07865 4.00407 1.94001 -128.97703 531.26714
|
|
5475.0000 -132.96425 -129.37009 3.59416 1.91729 -129.29766 511.11935
|
|
5480.0000 -133.35985 -129.99196 3.36789 1.89271 -129.64453 484.42363
|
|
5485.0000 -133.18159 -129.82778 3.35381 1.87279 -129.92557 470.29812
|
|
5490.0000 -132.25614 -127.77541 4.48073 1.93546 -129.04127 525.05661
|
|
5495.0000 -132.91669 -129.44697 3.46972 1.96095 -128.68163 541.25188
|
|
5500.0000 -133.57464 -129.95167 3.62298 1.85938 -130.11478 459.43182
|
|
FREEZING PROCESS: loop number 23 T-loop= 466.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 466.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55851 0.00178 0.27707
|
|
force_rgl> df(natom) 0.12690 1.59399 -1.64230
|
|
5505.0000 -132.83594 -129.25049 3.58544 1.89425 -129.62271 490.37253
|
|
5510.0000 -132.00742 -129.49589 2.51153 1.90539 -129.46553 490.19635
|
|
5515.0000 -132.68573 -129.51707 3.16866 1.91706 -129.30089 505.44557
|
|
5520.0000 -133.41000 -129.73661 3.67339 1.91365 -129.34900 510.87325
|
|
5525.0000 -133.17609 -130.06003 3.11605 1.89450 -129.61918 488.87906
|
|
5530.0000 -133.89561 -130.96420 2.93141 1.81974 -130.67399 426.68342
|
|
5535.0000 -133.36322 -129.96096 3.40226 1.83980 -130.39096 441.91462
|
|
5540.0000 -132.66801 -129.74878 2.91923 1.87521 -129.89141 471.93019
|
|
5545.0000 -133.32756 -129.95226 3.37531 1.85633 -130.15774 454.43424
|
|
5550.0000 -133.53167 -130.36042 3.17125 1.89323 -129.63711 483.52416
|
|
5555.0000 -132.70218 -129.71405 2.98813 1.87240 -129.93103 466.44455
|
|
5560.0000 -133.41951 -130.16850 3.25100 1.87887 -129.83968 468.90982
|
|
5565.0000 -133.34491 -130.00790 3.33701 1.87132 -129.94624 471.27775
|
|
5570.0000 -132.75840 -129.82483 2.93357 1.86282 -130.06622 460.90213
|
|
5575.0000 -132.60945 -129.38410 3.22535 1.88738 -129.71964 481.18903
|
|
5580.0000 -133.18710 -130.18117 3.00592 1.87550 -129.88723 473.38035
|
|
5585.0000 -133.27656 -130.16391 3.11264 1.85810 -130.13285 461.22177
|
|
5590.0000 -133.65050 -129.99815 3.65236 1.85079 -130.23596 458.20223
|
|
5595.0000 -133.33114 -130.20000 3.13113 1.88902 -129.69659 488.38408
|
|
5600.0000 -133.47587 -130.49060 2.98526 1.86244 -130.07158 457.56897
|
|
5605.0000 -133.94483 -130.68278 3.26205 1.83835 -130.41149 438.85730
|
|
5610.0000 -133.53720 -130.36546 3.17174 1.82674 -130.57532 426.29090
|
|
5615.0000 -133.05780 -130.32573 2.73207 1.82930 -130.53917 424.57814
|
|
5620.0000 -133.15049 -130.10866 3.04183 1.84121 -130.37113 444.27925
|
|
5625.0000 -132.80294 -129.90620 2.89674 1.88675 -129.72857 480.39688
|
|
5630.0000 -133.16418 -129.95748 3.20670 1.88896 -129.69734 486.25048
|
|
5635.0000 -133.39602 -130.02593 3.37009 1.88820 -129.70808 476.27076
|
|
5640.0000 -133.07324 -129.45443 3.61881 1.86835 -129.98816 465.27896
|
|
5645.0000 -132.76691 -129.06151 3.70540 1.92463 -129.19406 511.73096
|
|
5650.0000 -132.62837 -128.93424 3.69412 1.91633 -129.31125 516.63832
|
|
5655.0000 -132.62121 -129.36542 3.25579 1.92969 -129.12270 511.09937
|
|
5660.0000 -132.67376 -130.07762 2.59614 1.90296 -129.49977 493.03374
|
|
5665.0000 -133.10930 -129.86504 3.24426 1.84969 -130.25148 446.12238
|
|
5670.0000 -132.41810 -129.42799 2.99011 1.89292 -129.64154 486.96660
|
|
5675.0000 -132.25925 -129.14143 3.11782 1.91853 -129.28017 511.21743
|
|
5680.0000 -132.72210 -129.37602 3.34608 1.92479 -129.19185 519.29768
|
|
5685.0000 -132.55828 -129.31182 3.24646 1.87391 -129.90979 477.74902
|
|
5690.0000 -132.86221 -129.82497 3.03724 1.92165 -129.23617 506.55191
|
|
5695.0000 -133.17137 -130.21211 2.95925 1.86090 -130.09326 458.31599
|
|
5700.0000 -133.26474 -130.18621 3.07852 1.85863 -130.12536 455.13786
|
|
5705.0000 -133.28840 -129.96703 3.32137 1.88395 -129.76813 480.87157
|
|
5710.0000 -133.24732 -130.22369 3.02363 1.88423 -129.76409 489.53540
|
|
5715.0000 -133.29622 -130.34792 2.94831 1.83748 -130.42381 441.91068
|
|
5720.0000 -133.58731 -130.68469 2.90262 1.82986 -130.53121 423.48596
|
|
5725.0000 -132.42455 -129.37977 3.04478 1.89663 -129.58911 492.64815
|
|
5730.0000 -132.91030 -129.60463 3.30567 1.88864 -129.70191 472.17822
|
|
5735.0000 -133.15281 -129.83504 3.31777 1.91356 -129.35027 508.11651
|
|
5740.0000 -133.47052 -130.89560 2.57492 1.84480 -130.32039 445.00303
|
|
5745.0000 -133.64733 -130.76943 2.87791 1.80979 -130.81448 413.27750
|
|
5750.0000 -133.80233 -131.35781 2.44452 1.78760 -131.12752 394.02643
|
|
FREEZING PROCESS: loop number 24 T-loop= 441.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 441.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.71354 0.12674 0.57142
|
|
force_rgl> df(natom) -0.40578 0.42760 -1.84488
|
|
5755.0000 -133.31874 -130.80789 2.51086 1.77611 -131.28963 380.00409
|
|
5760.0000 -133.79830 -130.96041 2.83789 1.80893 -130.82655 408.71215
|
|
5765.0000 -132.73850 -129.95554 2.78296 1.80847 -130.83302 411.68997
|
|
5770.0000 -133.84126 -130.54152 3.29974 1.86284 -130.06589 469.27448
|
|
5775.0000 -134.08054 -130.42862 3.65192 1.84967 -130.25175 449.36570
|
|
5780.0000 -133.67644 -130.93195 2.74450 1.83303 -130.48656 436.53689
|
|
5785.0000 -133.34914 -130.46679 2.88236 1.80699 -130.85397 410.95363
|
|
5790.0000 -133.33334 -130.40284 2.93050 1.84922 -130.25809 448.98784
|
|
5795.0000 -133.78131 -130.82581 2.95550 1.82039 -130.66490 419.82342
|
|
5800.0000 -133.19035 -130.49389 2.69646 1.81249 -130.77633 414.73788
|
|
5805.0000 -134.65713 -131.56930 3.08783 1.81361 -130.76059 419.36710
|
|
5810.0000 -133.95855 -131.33890 2.61965 1.76138 -131.49755 365.31941
|
|
5815.0000 -133.59243 -130.77562 2.81681 1.77197 -131.34807 377.07769
|
|
5820.0000 -132.92063 -129.42145 3.49917 1.84701 -130.28922 450.48812
|
|
5825.0000 -132.78160 -130.14083 2.64078 1.87674 -129.86977 478.23940
|
|
5830.0000 -133.65960 -131.30243 2.35717 1.82284 -130.63028 422.58734
|
|
5835.0000 -133.98121 -131.40772 2.57349 1.76104 -131.50233 362.30535
|
|
5840.0000 -134.02327 -131.27769 2.74558 1.76683 -131.42060 370.95669
|
|
5845.0000 -133.38867 -130.50621 2.88246 1.79349 -131.04441 395.46925
|
|
5850.0000 -133.73347 -130.64517 3.08829 1.83045 -130.52291 429.36605
|
|
5855.0000 -133.04395 -130.03648 3.00748 1.84704 -130.28890 446.65647
|
|
5860.0000 -133.25658 -130.54589 2.71069 1.83116 -130.51286 436.66762
|
|
5865.0000 -133.34793 -129.92783 3.42011 1.85287 -130.20655 460.83660
|
|
5870.0000 -133.86663 -130.82473 3.04189 1.83014 -130.52734 431.53228
|
|
5875.0000 -133.06072 -129.80460 3.25613 1.84610 -130.30210 444.76577
|
|
5880.0000 -133.39382 -130.52501 2.86881 1.83047 -130.52259 430.27182
|
|
5885.0000 -134.48698 -131.09213 3.39485 1.79721 -130.99189 395.92034
|
|
5890.0000 -133.75903 -130.67358 3.08545 1.80970 -130.81571 409.62612
|
|
5895.0000 -132.74011 -130.33128 2.40883 1.84574 -130.30723 448.98190
|
|
5900.0000 -133.78205 -130.92262 2.85943 1.83209 -130.49980 429.66969
|
|
5905.0000 -133.15141 -129.79690 3.35451 1.82031 -130.66603 422.92515
|
|
5910.0000 -133.55368 -130.14208 3.41160 1.87177 -129.93993 469.71819
|
|
5915.0000 -131.77370 -128.95120 2.82251 1.90595 -129.45766 499.81526
|
|
5920.0000 -133.79437 -130.64665 3.14772 1.87475 -129.89789 468.23779
|
|
5925.0000 -133.67990 -130.84209 2.83782 1.82296 -130.62865 425.15554
|
|
5930.0000 -134.18460 -130.89848 3.28612 1.80266 -130.91500 400.94229
|
|
5935.0000 -133.69923 -130.87474 2.82448 1.81818 -130.69607 424.80390
|
|
5940.0000 -134.16166 -131.44071 2.72095 1.78219 -131.20388 385.02910
|
|
5945.0000 -133.39083 -130.16827 3.22255 1.82704 -130.57108 430.70917
|
|
5950.0000 -133.33166 -130.22713 3.10453 1.86015 -130.10390 456.73575
|
|
5955.0000 -133.23042 -130.44897 2.78144 1.84140 -130.36842 437.90026
|
|
5960.0000 -132.98691 -130.11423 2.87268 1.80973 -130.81535 408.78189
|
|
5965.0000 -133.77111 -130.63984 3.13127 1.81734 -130.70793 420.96859
|
|
5970.0000 -133.96418 -130.94670 3.01749 1.83809 -130.41509 441.54402
|
|
5975.0000 -133.83599 -131.14258 2.69342 1.79948 -130.95994 402.80256
|
|
5980.0000 -133.29792 -130.26953 3.02840 1.79462 -131.02851 396.85822
|
|
5985.0000 -133.50647 -130.31724 3.18923 1.86285 -130.06584 460.82981
|
|
5990.0000 -133.66580 -130.85192 2.81388 1.83405 -130.47215 433.84115
|
|
5995.0000 -133.75284 -130.70575 3.04709 1.80856 -130.83184 410.14199
|
|
6000.0000 -132.60431 -129.62565 2.97866 1.85138 -130.22765 447.78197
|
|
FREEZING PROCESS: loop number 25 T-loop= 416.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 416.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.36883 2.15161 1.37068
|
|
force_rgl> df(natom) -0.60457 -1.26971 -0.40989
|
|
6005.0000 -133.52496 -130.54651 2.97846 1.85622 -130.15926 451.20020
|
|
6010.0000 -133.97394 -131.44686 2.52708 1.80343 -130.90423 405.40613
|
|
6015.0000 -134.06598 -130.91922 3.14676 1.78189 -131.20805 384.43296
|
|
6020.0000 -133.52351 -130.51801 3.00550 1.80508 -130.88085 410.81335
|
|
6025.0000 -133.66863 -130.99051 2.67812 1.81713 -130.71090 422.37070
|
|
6030.0000 -133.76940 -131.38900 2.38040 1.76445 -131.45417 376.89555
|
|
6035.0000 -133.82719 -130.64804 3.17915 1.79490 -131.02459 397.50872
|
|
6040.0000 -133.82458 -130.74964 3.07494 1.81071 -130.80150 416.05571
|
|
6045.0000 -133.57301 -130.38101 3.19200 1.81618 -130.72428 417.58722
|
|
6050.0000 -132.84706 -129.93530 2.91177 1.86254 -130.07010 461.76689
|
|
6055.0000 -133.61113 -131.37858 2.23255 1.81146 -130.79093 412.56731
|
|
6060.0000 -133.24824 -130.45784 2.79040 1.77779 -131.26599 379.43252
|
|
6065.0000 -133.69511 -130.93579 2.75932 1.84515 -130.31554 443.57025
|
|
6070.0000 -133.00492 -129.93442 3.07051 1.83719 -130.42782 436.27279
|
|
6075.0000 -133.24918 -130.26315 2.98604 1.87778 -129.85508 469.01685
|
|
6080.0000 -133.56040 -130.72525 2.83515 1.85384 -130.19289 455.29150
|
|
6085.0000 -133.44733 -130.13495 3.31238 1.84429 -130.32761 442.37409
|
|
6090.0000 -133.76567 -130.89150 2.87417 1.83152 -130.50777 440.55591
|
|
6095.0000 -133.02785 -130.44571 2.58214 1.77862 -131.25420 383.16531
|
|
6100.0000 -133.73074 -130.78151 2.94923 1.82929 -130.53934 429.81496
|
|
6105.0000 -133.72362 -130.64049 3.08313 1.83051 -130.52210 432.11308
|
|
6110.0000 -133.22343 -130.25650 2.96693 1.84215 -130.35784 445.98103
|
|
6115.0000 -133.94184 -130.65430 3.28755 1.84839 -130.26985 449.66215
|
|
6120.0000 -133.38849 -130.52159 2.86690 1.82885 -130.54557 430.66145
|
|
6125.0000 -133.64262 -130.59115 3.05146 1.84642 -130.29759 449.13060
|
|
6130.0000 -134.15190 -131.62134 2.53056 1.80404 -130.89552 409.90305
|
|
6135.0000 -133.84571 -131.50448 2.34123 1.76130 -131.49857 367.78463
|
|
6140.0000 -133.76337 -131.11587 2.64750 1.75679 -131.56230 359.97756
|
|
6145.0000 -133.85544 -130.97515 2.88029 1.79630 -131.00478 396.16196
|
|
6150.0000 -133.84008 -131.28363 2.55645 1.80596 -130.86851 410.85154
|
|
6155.0000 -133.42157 -130.57217 2.84940 1.81413 -130.75315 418.95220
|
|
6160.0000 -133.78143 -130.39197 3.38946 1.83956 -130.39434 440.00644
|
|
6165.0000 -133.17409 -130.58240 2.59169 1.84627 -130.29973 452.53442
|
|
6170.0000 -133.65065 -131.08171 2.56894 1.80139 -130.93297 407.69341
|
|
6175.0000 -133.56307 -130.73168 2.83139 1.81410 -130.75356 417.56525
|
|
6180.0000 -133.95205 -131.53343 2.41862 1.79648 -131.00224 399.02779
|
|
6185.0000 -133.76470 -131.24769 2.51701 1.77148 -131.35502 375.83842
|
|
6190.0000 -133.53695 -131.26543 2.27152 1.77959 -131.24062 384.85078
|
|
6195.0000 -134.15754 -131.29081 2.86673 1.77445 -131.31308 384.56499
|
|
6200.0000 -133.10154 -130.36892 2.73262 1.78786 -131.12386 394.63700
|
|
6205.0000 -133.23401 -130.45274 2.78126 1.83454 -130.46526 432.89466
|
|
6210.0000 -133.52957 -130.61846 2.91111 1.81279 -130.77212 413.10305
|
|
6215.0000 -133.86086 -130.67753 3.18334 1.81979 -130.67334 425.92235
|
|
6220.0000 -133.41847 -130.51543 2.90304 1.82083 -130.65866 425.84313
|
|
6225.0000 -133.57602 -131.04537 2.53064 1.81326 -130.76553 418.24946
|
|
6230.0000 -133.99872 -131.24829 2.75044 1.78971 -131.09774 391.07994
|
|
6235.0000 -133.88179 -131.19703 2.68477 1.76676 -131.42152 373.43674
|
|
6240.0000 -133.04251 -130.15806 2.88445 1.81586 -130.72883 417.13708
|
|
6245.0000 -133.33463 -130.67220 2.66244 1.84099 -130.37422 439.03170
|
|
6250.0000 -133.30059 -130.18951 3.11109 1.81832 -130.69414 417.97910
|
|
FREEZING PROCESS: loop number 26 T-loop= 391.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 391.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.88942 -1.38693 2.47143
|
|
force_rgl> df(natom) -0.49784 2.38915 -0.81142
|
|
6255.0000 -133.82777 -131.52111 2.30665 1.80632 -130.86336 407.69658
|
|
6260.0000 -133.77923 -131.08850 2.69073 1.77351 -131.32630 379.12020
|
|
6265.0000 -133.93882 -131.02930 2.90952 1.79806 -130.97995 405.65270
|
|
6270.0000 -134.01386 -131.19239 2.82147 1.82265 -130.63293 422.56288
|
|
6275.0000 -134.33618 -131.18993 3.14625 1.78223 -131.20329 387.69155
|
|
6280.0000 -133.48352 -131.26297 2.22055 1.78029 -131.23065 389.62449
|
|
6285.0000 -134.20046 -131.39186 2.80860 1.79694 -130.99573 403.72789
|
|
6290.0000 -133.95117 -131.43256 2.51861 1.75503 -131.58711 366.07859
|
|
6295.0000 -133.94179 -131.38846 2.55333 1.76735 -131.41324 371.71118
|
|
6300.0000 -133.82219 -131.15470 2.66749 1.75119 -131.64121 363.86911
|
|
6305.0000 -133.35543 -130.47931 2.87612 1.79313 -131.04947 396.38150
|
|
6310.0000 -134.54922 -131.77618 2.77303 1.77000 -131.37589 378.56536
|
|
6315.0000 -133.65447 -130.94666 2.70781 1.76494 -131.44730 368.61904
|
|
6320.0000 -133.72334 -130.95278 2.77056 1.80156 -130.93054 398.82429
|
|
6325.0000 -133.39846 -131.15519 2.24327 1.80130 -130.93425 409.14553
|
|
6330.0000 -133.99806 -131.74882 2.24924 1.77262 -131.33884 380.64029
|
|
6335.0000 -133.64037 -131.62156 2.01881 1.76809 -131.40281 370.00840
|
|
6340.0000 -133.64945 -131.27073 2.37871 1.79753 -130.98740 399.77715
|
|
6345.0000 -134.20165 -131.63996 2.56169 1.75717 -131.55691 367.04365
|
|
6350.0000 -133.36612 -130.97600 2.39012 1.78569 -131.15453 391.16012
|
|
6355.0000 -133.85291 -130.87848 2.97443 1.78463 -131.16949 386.53892
|
|
6360.0000 -133.66718 -130.56557 3.10161 1.82206 -130.64126 422.50146
|
|
6365.0000 -134.26674 -131.27829 2.98845 1.79868 -130.97124 405.19129
|
|
6370.0000 -134.13394 -131.24024 2.89370 1.77740 -131.27148 392.45765
|
|
6375.0000 -134.13648 -131.62108 2.51540 1.78984 -131.09597 394.00872
|
|
6380.0000 -134.04093 -131.37914 2.66178 1.77773 -131.26685 383.58531
|
|
6385.0000 -133.63911 -131.36994 2.26917 1.77580 -131.29396 379.37849
|
|
6390.0000 -133.80168 -130.92769 2.87399 1.76640 -131.42662 374.84724
|
|
6395.0000 -134.32776 -131.80859 2.51917 1.78800 -131.12182 393.15328
|
|
6400.0000 -134.05436 -131.86355 2.19081 1.73648 -131.84882 338.08738
|
|
6405.0000 -133.91312 -131.64466 2.26845 1.75295 -131.61644 362.69166
|
|
6410.0000 -134.26644 -131.83249 2.43396 1.74616 -131.71217 356.25260
|
|
6415.0000 -134.30027 -132.05707 2.24321 1.74022 -131.79607 347.75193
|
|
6420.0000 -133.60123 -131.33187 2.26935 1.74747 -131.69369 350.57393
|
|
6425.0000 -133.63769 -131.00513 2.63256 1.80866 -130.83036 408.05285
|
|
6430.0000 -134.24316 -131.69258 2.55058 1.77287 -131.33538 378.74508
|
|
6435.0000 -134.27534 -131.90508 2.37025 1.76031 -131.51254 368.04820
|
|
6440.0000 -134.10554 -131.36142 2.74412 1.75639 -131.56785 359.42287
|
|
6445.0000 -134.02776 -131.30096 2.72680 1.75734 -131.55449 361.37770
|
|
6450.0000 -134.57286 -132.27501 2.29785 1.73814 -131.82544 344.25247
|
|
6455.0000 -134.43210 -132.10835 2.32374 1.71978 -132.08444 322.60169
|
|
6460.0000 -134.03756 -131.64187 2.39569 1.75005 -131.65742 357.68029
|
|
6465.0000 -134.44249 -131.91897 2.52351 1.74386 -131.74463 352.65779
|
|
6470.0000 -133.60456 -130.81496 2.78959 1.75809 -131.54390 363.52902
|
|
6475.0000 -133.49096 -130.88722 2.60374 1.79965 -130.95755 398.42736
|
|
6480.0000 -133.59534 -131.06269 2.53265 1.80160 -130.93000 403.12703
|
|
6485.0000 -134.08331 -132.01680 2.06651 1.76258 -131.48060 366.35758
|
|
6490.0000 -133.56208 -131.51851 2.04357 1.75163 -131.63509 357.96195
|
|
6495.0000 -133.64020 -131.06171 2.57850 1.76546 -131.43988 370.56108
|
|
6500.0000 -133.53182 -130.93973 2.59209 1.78826 -131.11822 394.62711
|
|
FREEZING PROCESS: loop number 27 T-loop= 366.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 366.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.94331 -1.66377 2.14902
|
|
force_rgl> df(natom) -1.51707 -1.19104 -0.43473
|
|
6505.0000 -134.16792 -131.12062 3.04730 1.76081 -131.50555 366.62342
|
|
6510.0000 -134.32239 -131.99372 2.32866 1.75474 -131.59115 357.79209
|
|
6515.0000 -134.51729 -131.93714 2.58015 1.72716 -131.98034 333.83660
|
|
6520.0000 -134.42287 -132.19952 2.22335 1.74207 -131.76990 345.63084
|
|
6525.0000 -133.80966 -131.49554 2.31412 1.74925 -131.66857 357.57939
|
|
6530.0000 -133.22815 -130.29688 2.93127 1.79677 -130.99814 404.29026
|
|
6535.0000 -133.61316 -130.91695 2.69621 1.82244 -130.63588 430.88215
|
|
6540.0000 -133.83868 -130.90948 2.92920 1.81035 -130.80649 417.44870
|
|
6545.0000 -133.98092 -130.96072 3.02020 1.79504 -131.02251 398.63036
|
|
6550.0000 -133.99386 -131.49184 2.50202 1.79501 -131.02295 401.21310
|
|
6555.0000 -134.27031 -131.95927 2.31104 1.73986 -131.80119 344.89875
|
|
6560.0000 -133.83482 -131.36861 2.46621 1.75046 -131.65152 353.19725
|
|
6565.0000 -134.04595 -131.72788 2.31806 1.74338 -131.75146 350.06770
|
|
6570.0000 -134.42537 -132.16787 2.25750 1.74304 -131.75622 349.31974
|
|
6575.0000 -134.27574 -131.62143 2.65431 1.73428 -131.87988 345.49117
|
|
6580.0000 -134.10228 -131.57486 2.52742 1.76055 -131.50914 363.95882
|
|
6585.0000 -134.19015 -131.68442 2.50573 1.75364 -131.60664 358.21798
|
|
6590.0000 -134.34176 -131.91396 2.42780 1.73880 -131.81608 344.48289
|
|
6595.0000 -134.21502 -131.50903 2.70599 1.75907 -131.53004 366.42612
|
|
6600.0000 -133.98668 -131.79767 2.18901 1.75247 -131.62322 358.54831
|
|
6605.0000 -133.51191 -131.25464 2.25727 1.77398 -131.31972 376.49729
|
|
6610.0000 -134.13203 -131.54524 2.58679 1.75432 -131.59709 357.40100
|
|
6615.0000 -134.28801 -131.86724 2.42077 1.74592 -131.71556 350.74247
|
|
6620.0000 -134.06230 -131.27205 2.79024 1.74694 -131.70123 348.05699
|
|
6625.0000 -133.90143 -131.49460 2.40683 1.76302 -131.47436 366.76573
|
|
6630.0000 -133.85043 -131.44510 2.40532 1.78307 -131.19144 392.07001
|
|
6635.0000 -134.38925 -132.14876 2.24049 1.73266 -131.90274 347.87269
|
|
6640.0000 -134.36455 -132.33220 2.03235 1.72626 -131.99308 330.97697
|
|
6645.0000 -134.27625 -131.94426 2.33199 1.71106 -132.20743 318.83466
|
|
6650.0000 -134.04769 -131.41980 2.62789 1.74221 -131.76803 347.11071
|
|
6655.0000 -133.62216 -130.71369 2.90846 1.76927 -131.38613 377.69435
|
|
6660.0000 -134.41106 -131.81336 2.59770 1.75347 -131.60903 362.16045
|
|
6665.0000 -134.00227 -131.26950 2.73277 1.73985 -131.80130 345.83179
|
|
6670.0000 -133.99875 -131.34483 2.65393 1.78117 -131.21833 390.73005
|
|
6675.0000 -133.95343 -131.02122 2.93222 1.77335 -131.32860 377.34295
|
|
6680.0000 -134.07044 -131.46952 2.60092 1.76082 -131.50535 372.17677
|
|
6685.0000 -134.25646 -131.38761 2.86885 1.77784 -131.26521 380.16741
|
|
6690.0000 -133.95048 -131.48499 2.46548 1.77528 -131.30139 381.82475
|
|
6695.0000 -133.82592 -131.25800 2.56792 1.78516 -131.16193 388.98320
|
|
6700.0000 -134.09954 -131.38782 2.71171 1.76275 -131.47815 364.84059
|
|
6705.0000 -134.06966 -131.58156 2.48810 1.76466 -131.45118 370.74180
|
|
6710.0000 -133.53233 -131.07039 2.46194 1.76660 -131.42379 373.87829
|
|
6715.0000 -133.87433 -131.80641 2.06793 1.75583 -131.57578 362.99115
|
|
6720.0000 -134.02314 -131.64423 2.37891 1.72333 -132.03438 332.69026
|
|
6725.0000 -133.66385 -131.18512 2.47873 1.77683 -131.27949 383.03084
|
|
6730.0000 -133.78596 -131.12190 2.66406 1.78864 -131.11292 385.33455
|
|
6735.0000 -134.25101 -132.03430 2.21671 1.73185 -131.91417 338.89491
|
|
6740.0000 -134.05292 -131.27238 2.78054 1.75230 -131.62559 357.52743
|
|
6745.0000 -133.87777 -131.65915 2.21862 1.74529 -131.72456 354.62271
|
|
6750.0000 -133.71583 -131.10527 2.61056 1.77936 -131.24384 383.05490
|
|
FREEZING PROCESS: loop number 28 T-loop= 341.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 341.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.31923 0.49583 -0.24501
|
|
force_rgl> df(natom) 0.12860 2.11180 0.17461
|
|
6755.0000 -134.48534 -131.98434 2.50100 1.75782 -131.54766 364.46565
|
|
6760.0000 -134.67713 -132.50716 2.16997 1.72056 -132.07344 330.02544
|
|
6765.0000 -134.25317 -131.89047 2.36270 1.71191 -132.19548 316.71492
|
|
6770.0000 -134.06292 -131.62618 2.43674 1.73804 -131.82677 345.87133
|
|
6775.0000 -134.76278 -132.10638 2.65640 1.73527 -131.86592 341.05269
|
|
6780.0000 -134.26252 -132.00084 2.26168 1.73090 -131.92750 336.18995
|
|
6785.0000 -133.88286 -131.81295 2.06991 1.73127 -131.92227 336.82922
|
|
6790.0000 -134.38104 -131.95216 2.42888 1.72566 -132.00151 330.55860
|
|
6795.0000 -134.36034 -132.11493 2.24541 1.71158 -132.20017 321.60310
|
|
6800.0000 -134.32342 -132.05814 2.26528 1.71585 -132.13993 325.88378
|
|
6805.0000 -134.28000 -132.21435 2.06564 1.72502 -132.01055 338.27178
|
|
6810.0000 -133.99048 -131.81338 2.17710 1.70583 -132.28124 314.32382
|
|
6815.0000 -134.26252 -132.34771 1.91481 1.71246 -132.18774 320.12589
|
|
6820.0000 -134.28399 -131.91773 2.36626 1.72040 -132.07574 325.04567
|
|
6825.0000 -134.36914 -131.89009 2.47905 1.77081 -131.36438 371.33941
|
|
6830.0000 -133.35027 -130.85276 2.49751 1.79235 -131.06047 395.97934
|
|
6835.0000 -133.86345 -131.14400 2.71945 1.77731 -131.27266 381.38180
|
|
6840.0000 -133.90462 -131.76701 2.13761 1.75385 -131.60366 355.40412
|
|
6845.0000 -134.26389 -131.74928 2.51461 1.73942 -131.80736 348.36463
|
|
6850.0000 -134.36861 -132.07133 2.29728 1.71709 -132.12246 322.15546
|
|
6855.0000 -134.50781 -132.07472 2.43309 1.73093 -131.92706 335.71201
|
|
6860.0000 -133.93358 -131.61261 2.32098 1.73387 -131.88564 338.77153
|
|
6865.0000 -134.40975 -131.93107 2.47868 1.74926 -131.66849 350.29150
|
|
6870.0000 -134.12571 -131.79728 2.32842 1.72416 -132.02266 334.22802
|
|
6875.0000 -134.49028 -132.14043 2.34985 1.71761 -132.11507 330.39388
|
|
6880.0000 -134.18623 -132.06760 2.11863 1.71921 -132.09247 332.93817
|
|
6885.0000 -134.43130 -132.28194 2.14936 1.72124 -132.06379 328.52833
|
|
6890.0000 -134.32976 -132.08004 2.24972 1.71420 -132.16317 320.65985
|
|
6895.0000 -134.36553 -132.44315 1.92238 1.72141 -132.06151 327.05000
|
|
6900.0000 -134.52876 -131.74358 2.78518 1.69594 -132.42080 301.94807
|
|
6905.0000 -134.29759 -132.10422 2.19336 1.74123 -131.78180 350.22930
|
|
6910.0000 -134.47015 -132.07128 2.39887 1.74135 -131.78012 348.52116
|
|
6915.0000 -134.49804 -132.20172 2.29632 1.71253 -132.18678 319.00001
|
|
6920.0000 -134.34449 -132.04023 2.30426 1.72044 -132.07518 326.24418
|
|
6925.0000 -134.05161 -131.73933 2.31228 1.71782 -132.11211 326.41224
|
|
6930.0000 -133.87772 -131.50914 2.36858 1.75853 -131.53774 361.19098
|
|
6935.0000 -134.09681 -131.40931 2.68750 1.77512 -131.30366 380.24791
|
|
6940.0000 -134.59304 -132.03214 2.56090 1.74347 -131.75017 351.89881
|
|
6945.0000 -134.57324 -132.29178 2.28146 1.72905 -131.95364 335.45137
|
|
6950.0000 -134.64469 -131.92372 2.72097 1.74150 -131.77806 351.25763
|
|
6955.0000 -134.45447 -131.90358 2.55089 1.72550 -132.00380 332.84435
|
|
6960.0000 -134.11168 -131.73550 2.37618 1.74011 -131.79765 349.16207
|
|
6965.0000 -134.15756 -131.85838 2.29918 1.73736 -131.83637 340.69126
|
|
6970.0000 -134.04329 -132.17445 1.86884 1.70792 -132.25173 313.73456
|
|
6975.0000 -134.22736 -132.21954 2.00782 1.70688 -132.26653 310.33201
|
|
6980.0000 -134.39123 -131.81763 2.57360 1.74060 -131.79068 346.70160
|
|
6985.0000 -134.17832 -131.98157 2.19675 1.73019 -131.93759 338.18020
|
|
6990.0000 -134.37997 -131.96915 2.41082 1.71183 -132.19664 322.33823
|
|
6995.0000 -133.90231 -131.76046 2.14185 1.72976 -131.94365 337.69594
|
|
7000.0000 -134.58998 -131.71576 2.87421 1.73014 -131.93821 333.94953
|
|
FREEZING PROCESS: loop number 29 T-loop= 316.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 316.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.05563 0.51957 0.32752
|
|
force_rgl> df(natom) 1.43009 1.04783 -0.56566
|
|
7005.0000 -134.49835 -132.04117 2.45717 1.74599 -131.71468 348.98072
|
|
7010.0000 -134.02580 -131.47126 2.55454 1.75518 -131.58502 357.56866
|
|
7015.0000 -134.35057 -132.61936 1.73121 1.71544 -132.14563 320.73204
|
|
7020.0000 -134.39142 -132.26030 2.13113 1.69792 -132.39296 306.56879
|
|
7025.0000 -134.60743 -132.28914 2.31830 1.70562 -132.28429 309.67159
|
|
7030.0000 -134.24205 -131.96031 2.28174 1.69519 -132.43148 301.78541
|
|
7035.0000 -133.88297 -131.84720 2.03577 1.70587 -132.28070 311.07974
|
|
7040.0000 -134.16779 -131.73991 2.42788 1.73978 -131.80230 341.33789
|
|
7045.0000 -133.98488 -131.64411 2.34077 1.72446 -132.01842 335.64862
|
|
7050.0000 -134.04710 -131.86100 2.18611 1.72455 -132.01717 333.37812
|
|
7055.0000 -134.63237 -132.35467 2.27771 1.72630 -131.99246 332.21891
|
|
7060.0000 -134.13788 -131.61685 2.52103 1.71169 -132.19861 315.64830
|
|
7065.0000 -134.25223 -131.99859 2.25364 1.73814 -131.82542 350.49438
|
|
7070.0000 -134.65804 -132.53826 2.11978 1.70438 -132.30180 317.65156
|
|
7075.0000 -134.56507 -132.73761 1.82746 1.65997 -132.92839 267.97581
|
|
7080.0000 -134.34291 -132.62055 1.72236 1.67540 -132.71064 281.47074
|
|
7085.0000 -134.17995 -132.02353 2.15642 1.70627 -132.27511 313.18532
|
|
7090.0000 -134.73931 -132.75520 1.98410 1.71473 -132.15564 317.22745
|
|
7095.0000 -134.90637 -133.19648 1.70989 1.65493 -132.99950 261.51571
|
|
7100.0000 -134.35716 -132.27721 2.07995 1.68380 -132.59215 290.37033
|
|
7105.0000 -134.50644 -132.46826 2.03818 1.70669 -132.26912 312.25716
|
|
7110.0000 -134.46180 -132.49139 1.97041 1.69220 -132.47358 302.55075
|
|
7115.0000 -134.44114 -132.22765 2.21349 1.68288 -132.60510 289.88965
|
|
7120.0000 -134.35162 -131.89717 2.45445 1.71042 -132.21658 314.20711
|
|
7125.0000 -134.52894 -132.02546 2.50348 1.73124 -131.92273 341.66738
|
|
7130.0000 -134.21800 -131.94436 2.27364 1.72714 -131.98057 337.06801
|
|
7135.0000 -134.21452 -131.60552 2.60901 1.74775 -131.68975 355.06896
|
|
7140.0000 -134.43201 -132.28160 2.15042 1.74083 -131.78747 349.30057
|
|
7145.0000 -134.34654 -132.06177 2.28477 1.71337 -132.17484 329.22322
|
|
7150.0000 -134.20855 -132.26461 1.94394 1.69067 -132.49522 299.69646
|
|
7155.0000 -134.34967 -132.20332 2.14635 1.70243 -132.32925 308.53144
|
|
7160.0000 -134.21187 -131.93589 2.27598 1.73551 -131.86250 343.43404
|
|
7165.0000 -134.18809 -131.96178 2.22632 1.74972 -131.66205 351.31779
|
|
7170.0000 -134.23848 -131.79610 2.44238 1.73357 -131.88992 338.58128
|
|
7175.0000 -134.09939 -131.99829 2.10110 1.74686 -131.70241 354.49500
|
|
7180.0000 -134.61481 -132.38240 2.23241 1.70756 -132.25682 318.93773
|
|
7185.0000 -134.75049 -132.94612 1.80437 1.69085 -132.49261 300.58217
|
|
7190.0000 -134.63847 -132.54739 2.09108 1.66255 -132.89201 272.74186
|
|
7195.0000 -134.15106 -132.25454 1.89652 1.70682 -132.26731 315.41728
|
|
7200.0000 -134.67571 -132.49371 2.18199 1.69725 -132.40238 306.97560
|
|
7205.0000 -134.88476 -132.76993 2.11483 1.68478 -132.57830 293.79417
|
|
7210.0000 -134.32354 -131.87316 2.45038 1.71029 -132.21840 319.83986
|
|
7215.0000 -134.13657 -132.14803 1.98855 1.70806 -132.24977 312.76643
|
|
7220.0000 -134.49708 -132.33761 2.15947 1.71173 -132.19805 321.64182
|
|
7225.0000 -134.72610 -132.67456 2.05155 1.68554 -132.56750 295.22724
|
|
7230.0000 -134.63796 -132.02860 2.60936 1.69799 -132.39187 308.11358
|
|
7235.0000 -134.55554 -132.35181 2.20374 1.73064 -131.93116 335.84521
|
|
7240.0000 -134.61324 -132.32750 2.28573 1.69485 -132.43619 303.93088
|
|
7245.0000 -134.19616 -131.62876 2.56740 1.72925 -131.95080 336.18425
|
|
7250.0000 -134.76663 -132.47098 2.29565 1.73641 -131.84986 346.08706
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 2.1644182 [s].
|
|
main_MD> Deallocating global variables
|