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_56.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 = 56 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: 56 5600
|
|
main_MD> Size of nv and nvoiz: 56 5600
|
|
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 = 56
|
|
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> 0.17554267004437207 7.1291739122024467E-002 -9.6665666674069381E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31877721852627544 0.32366010733164485 0.27861045374876825 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.4624162946360545E-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) -1.89489 0.41395 -1.66560
|
|
force_rgl> df(natom) -0.86973 1.25927 -2.93088
|
|
preparo> THERMALIZATION PROCESS AT 1040.7078570938950
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -122.78247070707516 8.0757014655907042 -130.85817217266586 6.2229508738760359E-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= 1015.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1015.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.23475 -0.63088 -0.10511
|
|
force_rgl> df(natom) -2.14908 0.44035 -1.13680
|
|
5.0000 -130.96163 -122.54779 8.41384 2.94196 -122.13790 1165.97380
|
|
10.0000 -133.45685 -126.93869 6.51816 2.72053 -125.37905 996.36690
|
|
15.0000 -132.84320 -127.34779 5.49541 2.59414 -127.22893 947.93623
|
|
20.0000 -133.86581 -126.79824 7.06758 2.66778 -126.15116 979.93678
|
|
25.0000 -132.85926 -125.95394 6.90533 2.61998 -126.85075 913.62847
|
|
30.0000 -131.35249 -125.34688 6.00561 2.71187 -125.50570 999.57820
|
|
35.0000 -131.58311 -124.96487 6.61823 2.73302 -125.19621 1032.87400
|
|
40.0000 -133.14757 -126.23855 6.90902 2.71451 -125.46705 1017.23417
|
|
45.0000 -132.87222 -125.12655 7.74567 2.72746 -125.27754 996.13901
|
|
50.0000 -133.52853 -126.49409 7.03444 2.69555 -125.74462 1011.75223
|
|
55.0000 -134.92041 -126.85534 8.06507 2.61534 -126.91869 942.44871
|
|
60.0000 -130.90655 -122.84154 8.06501 2.75962 -124.80686 1035.26296
|
|
65.0000 -131.10602 -124.59416 6.51186 2.80378 -124.16044 1054.36364
|
|
70.0000 -132.73945 -125.04572 7.69373 2.75736 -124.83990 1019.12263
|
|
75.0000 -133.26304 -124.88773 8.37531 2.75635 -124.85474 1042.53122
|
|
80.0000 -132.15236 -124.95095 7.20141 2.79535 -124.28387 1061.58034
|
|
85.0000 -133.40395 -125.52654 7.87740 2.69992 -125.68063 983.56179
|
|
90.0000 -133.98147 -126.21516 7.76631 2.70127 -125.66088 996.42314
|
|
95.0000 -134.29272 -126.33865 7.95406 2.67417 -126.05751 981.78652
|
|
100.0000 -132.53783 -126.34904 6.18878 2.61147 -126.97534 906.71769
|
|
105.0000 -133.23052 -125.61516 7.61535 2.69783 -125.71132 973.88189
|
|
110.0000 -131.53004 -123.35304 8.17700 2.81643 -123.97525 1044.69187
|
|
115.0000 -131.10773 -123.78983 7.31790 2.79823 -124.24169 1042.10409
|
|
120.0000 -132.28717 -124.06625 8.22092 2.80758 -124.10489 1054.91478
|
|
125.0000 -131.77993 -125.06178 6.71815 2.76322 -124.75411 1030.02448
|
|
130.0000 -133.06610 -124.50922 8.55688 2.81483 -123.99866 1093.81753
|
|
135.0000 -132.09489 -124.87413 7.22076 2.71830 -125.41161 999.08142
|
|
140.0000 -132.75502 -124.43403 8.32100 2.84026 -123.62654 1106.14790
|
|
145.0000 -132.43659 -123.54597 8.89062 2.81462 -124.00177 1067.55464
|
|
150.0000 -131.73903 -125.16376 6.57527 2.78334 -124.45956 1048.78684
|
|
155.0000 -132.48424 -125.87787 6.60637 2.70098 -125.66512 997.67153
|
|
160.0000 -132.99840 -126.02102 6.97739 2.66807 -126.14693 979.29229
|
|
165.0000 -132.69669 -125.44964 7.24705 2.69257 -125.78818 1005.00888
|
|
170.0000 -132.16831 -126.11358 6.05474 2.71523 -125.45654 1004.04110
|
|
175.0000 -131.87536 -123.57365 8.30171 2.80038 -124.21022 1070.67286
|
|
180.0000 -131.88079 -125.12533 6.75546 2.78363 -124.45543 1036.56832
|
|
185.0000 -131.14586 -123.90313 7.24273 2.77298 -124.61131 1022.67720
|
|
190.0000 -132.11023 -125.18460 6.92563 2.79153 -124.33973 1036.92348
|
|
195.0000 -130.56732 -122.67073 7.89659 2.81833 -123.94745 1094.81268
|
|
200.0000 -134.43124 -125.82210 8.60914 2.81335 -124.02037 1106.64702
|
|
205.0000 -133.81522 -125.90594 7.90928 2.73715 -125.13567 1043.80162
|
|
210.0000 -132.77642 -125.22855 7.54787 2.72709 -125.28300 995.23524
|
|
215.0000 -133.51344 -126.28101 7.23242 2.70158 -125.65633 990.36099
|
|
220.0000 -133.46088 -126.10749 7.35339 2.66872 -126.13732 978.03479
|
|
225.0000 -132.35788 -125.89666 6.46123 2.67632 -126.02614 972.59073
|
|
230.0000 -134.77343 -126.91574 7.85769 2.63709 -126.60033 934.04996
|
|
235.0000 -133.66915 -125.27298 8.39617 2.67694 -126.01702 998.75542
|
|
240.0000 -131.82677 -125.29627 6.53050 2.72074 -125.37599 996.42660
|
|
245.0000 -132.15475 -124.91801 7.23675 2.70993 -125.53409 981.57675
|
|
250.0000 -132.50505 -124.07031 8.43474 2.79530 -124.28452 1057.27407
|
|
FREEZING PROCESS: loop number 2 T-loop= 990.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 990.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.49779 2.56886 3.56971
|
|
force_rgl> df(natom) -0.80598 2.78274 -3.52931
|
|
255.0000 -133.01533 -125.73904 7.27629 2.78513 -124.43342 1076.20135
|
|
260.0000 -132.69323 -126.71267 5.98056 2.66694 -126.16342 993.88747
|
|
265.0000 -132.57945 -125.18090 7.39854 2.71712 -125.42885 1031.13548
|
|
270.0000 -131.50165 -122.97119 8.53046 2.78113 -124.49197 1049.79292
|
|
275.0000 -132.13240 -124.29964 7.83276 2.78104 -124.49325 1056.99168
|
|
280.0000 -132.66955 -124.88715 7.78239 2.76768 -124.68886 1030.90459
|
|
285.0000 -133.51138 -126.04835 7.46303 2.70550 -125.59901 1028.37779
|
|
290.0000 -131.92248 -125.52130 6.40118 2.69628 -125.73390 1007.74055
|
|
295.0000 -134.36744 -126.90688 7.46056 2.73900 -125.10862 1053.45700
|
|
300.0000 -133.59530 -127.33303 6.26227 2.65550 -126.33085 974.47002
|
|
305.0000 -132.87045 -125.89155 6.97890 2.63700 -126.60165 937.94767
|
|
310.0000 -134.39239 -127.46473 6.92766 2.64861 -126.43166 941.35403
|
|
315.0000 -133.93795 -126.90458 7.03337 2.58945 -127.29760 918.82324
|
|
320.0000 -133.83545 -127.33365 6.50181 2.60030 -127.13880 926.16264
|
|
325.0000 -133.31585 -125.98500 7.33085 2.66895 -126.13405 991.01992
|
|
330.0000 -133.31766 -126.45418 6.86349 2.63495 -126.63164 961.97705
|
|
335.0000 -133.96405 -127.40156 6.56248 2.58920 -127.30123 899.02679
|
|
340.0000 -134.15398 -127.24692 6.90706 2.54457 -127.95457 864.14426
|
|
345.0000 -134.31002 -127.50995 6.80007 2.60051 -127.13570 921.88422
|
|
350.0000 -133.64296 -126.70865 6.93431 2.59871 -127.16215 900.65363
|
|
355.0000 -133.65750 -126.49011 7.16739 2.60387 -127.08665 941.98893
|
|
360.0000 -131.72680 -124.37529 7.35151 2.78529 -124.43104 1043.40850
|
|
365.0000 -132.93519 -127.11745 5.81774 2.70419 -125.61810 979.60705
|
|
370.0000 -133.07415 -127.40898 5.66518 2.61092 -126.98335 925.66170
|
|
375.0000 -133.92885 -126.78597 7.14288 2.62570 -126.76706 933.89261
|
|
380.0000 -132.30646 -125.52314 6.78332 2.67399 -126.06016 1002.44531
|
|
385.0000 -133.89462 -125.02677 8.86785 2.72129 -125.36791 1030.33705
|
|
390.0000 -132.23183 -124.72479 7.50705 2.75121 -124.92997 1069.92104
|
|
395.0000 -131.67363 -124.70291 6.97073 2.78766 -124.39635 1073.27882
|
|
400.0000 -133.53349 -125.80752 7.72597 2.70308 -125.63449 978.07967
|
|
405.0000 -132.81767 -125.32863 7.48904 2.66105 -126.24960 960.43619
|
|
410.0000 -132.40722 -124.82026 7.58697 2.75200 -124.91838 992.38691
|
|
415.0000 -133.38850 -125.87559 7.51290 2.72700 -125.28427 951.97620
|
|
420.0000 -133.49123 -126.03582 7.45542 2.71575 -125.44889 993.57138
|
|
425.0000 -132.65789 -124.93382 7.72407 2.69323 -125.77854 967.33431
|
|
430.0000 -131.89590 -124.19929 7.69660 2.78924 -124.37326 1015.55434
|
|
435.0000 -133.10932 -126.33119 6.77813 2.79559 -124.28039 1086.29345
|
|
440.0000 -133.34061 -124.62794 8.71266 2.69394 -125.76823 976.63392
|
|
445.0000 -133.43357 -126.75903 6.67454 2.73267 -125.20131 1020.94402
|
|
450.0000 -134.81372 -126.70323 8.11049 2.64720 -126.45229 959.49948
|
|
455.0000 -132.36665 -125.53568 6.83097 2.69717 -125.72095 1013.44772
|
|
460.0000 -133.19818 -126.24426 6.95392 2.66854 -126.13995 953.53499
|
|
465.0000 -132.45540 -124.25178 8.20362 2.67119 -126.10116 982.50677
|
|
470.0000 -132.66687 -124.69245 7.97442 2.79909 -124.22906 1057.38367
|
|
475.0000 -129.71879 -123.49156 6.22723 2.84985 -123.48612 1106.56965
|
|
480.0000 -133.32428 -126.32202 7.00226 2.73149 -125.21859 1027.41050
|
|
485.0000 -132.83864 -125.35659 7.48205 2.73869 -125.11324 1045.08427
|
|
490.0000 -131.77221 -123.13073 8.64149 2.78118 -124.49119 1064.22534
|
|
495.0000 -129.96170 -122.00096 7.96074 2.93912 -122.17943 1167.64924
|
|
500.0000 -130.84299 -122.11167 8.73132 2.90522 -122.67570 1130.14800
|
|
FREEZING PROCESS: loop number 3 T-loop= 965.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 965.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.35765 2.14451 2.48912
|
|
force_rgl> df(natom) -0.57692 -0.12856 1.14870
|
|
505.0000 -134.63470 -127.01725 7.61745 2.73395 -125.18252 984.72075
|
|
510.0000 -132.13342 -126.04429 6.08913 2.58520 -127.35979 906.28398
|
|
515.0000 -133.41535 -126.24350 7.17184 2.62381 -126.79466 960.08550
|
|
520.0000 -132.32286 -125.97508 6.34777 2.66461 -126.19750 973.85768
|
|
525.0000 -134.61386 -127.34833 7.26553 2.66516 -126.18945 959.06229
|
|
530.0000 -133.68331 -126.43816 7.24514 2.60518 -127.06739 939.74836
|
|
535.0000 -132.55317 -124.07045 8.48272 2.72641 -125.29295 1009.22973
|
|
540.0000 -132.99935 -124.21007 8.78927 2.76082 -124.78919 1032.92428
|
|
545.0000 -130.87634 -123.78252 7.09382 2.82801 -123.80572 1079.78172
|
|
550.0000 -133.48646 -125.78692 7.69954 2.73011 -125.23873 1044.81619
|
|
555.0000 -133.28400 -126.82450 6.45951 2.68928 -125.83647 979.45980
|
|
560.0000 -133.81683 -125.48832 8.32851 2.64658 -126.46147 972.76922
|
|
565.0000 -132.89337 -126.40461 6.48875 2.62600 -126.76267 942.77136
|
|
570.0000 -133.50360 -127.82426 5.67934 2.61157 -126.97385 947.06130
|
|
575.0000 -135.43385 -128.96379 6.47006 2.53992 -128.02258 878.86781
|
|
580.0000 -133.17025 -126.96267 6.20757 2.56358 -127.67631 889.84203
|
|
585.0000 -134.32770 -126.87654 7.45117 2.57218 -127.55045 931.01463
|
|
590.0000 -133.11884 -125.12678 7.99206 2.72091 -125.37345 1005.92242
|
|
595.0000 -133.50919 -126.76343 6.74576 2.72801 -125.26950 1016.79683
|
|
600.0000 -133.66289 -127.18749 6.47540 2.63506 -126.63000 966.98709
|
|
605.0000 -133.91062 -127.17591 6.73472 2.59206 -127.25941 892.21549
|
|
610.0000 -133.18658 -127.26762 5.91896 2.62094 -126.83669 929.53129
|
|
615.0000 -131.96515 -125.56443 6.40071 2.67136 -126.09870 944.26162
|
|
620.0000 -132.67325 -126.67407 5.99919 2.66970 -126.12299 956.61886
|
|
625.0000 -134.36807 -127.00866 7.35941 2.62868 -126.72347 928.37782
|
|
630.0000 -134.52389 -125.79734 8.72655 2.64392 -126.50042 965.73335
|
|
635.0000 -131.46268 -124.23811 7.22456 2.72366 -125.33317 960.42783
|
|
640.0000 -133.42636 -125.30829 8.11806 2.79363 -124.30899 1017.54319
|
|
645.0000 -134.18485 -127.00034 7.18451 2.69532 -125.74802 990.99981
|
|
650.0000 -133.84432 -127.62464 6.21968 2.54820 -127.90136 860.42342
|
|
655.0000 -132.28246 -126.06665 6.21581 2.61912 -126.86339 936.51054
|
|
660.0000 -133.08826 -127.28642 5.80184 2.67560 -126.03667 997.11424
|
|
665.0000 -133.04046 -125.33696 7.70350 2.63515 -126.62868 967.03608
|
|
670.0000 -133.83511 -126.62220 7.21291 2.69343 -125.77572 1018.82845
|
|
675.0000 -132.27291 -125.77247 6.50044 2.65490 -126.33970 978.57748
|
|
680.0000 -131.74503 -124.30325 7.44178 2.77087 -124.64220 1028.00568
|
|
685.0000 -132.93813 -124.38969 8.54844 2.79673 -124.26369 1027.04720
|
|
690.0000 -131.58206 -124.58264 6.99942 2.73044 -125.23389 1021.65553
|
|
695.0000 -129.99239 -124.14446 5.84793 2.75258 -124.90987 961.27105
|
|
700.0000 -131.90918 -125.73874 6.17044 2.75655 -124.85170 1017.03591
|
|
705.0000 -131.37272 -124.13538 7.23733 2.76940 -124.66372 1050.41410
|
|
710.0000 -132.90261 -126.23126 6.67135 2.68645 -125.87784 990.08411
|
|
715.0000 -132.39954 -126.16517 6.23436 2.71871 -125.40558 1016.47363
|
|
720.0000 -133.55133 -126.91184 6.63949 2.62166 -126.82615 951.21890
|
|
725.0000 -135.41909 -127.76252 7.65657 2.57762 -127.47081 934.98486
|
|
730.0000 -133.17708 -126.84118 6.33589 2.63439 -126.63988 951.48499
|
|
735.0000 -134.07949 -128.49548 5.58401 2.62709 -126.74668 941.32231
|
|
740.0000 -134.92814 -127.05015 7.87799 2.58993 -127.29064 940.02198
|
|
745.0000 -134.34134 -127.17700 7.16434 2.58023 -127.43257 925.65761
|
|
750.0000 -134.08734 -126.81164 7.27570 2.58627 -127.34414 894.33563
|
|
FREEZING PROCESS: loop number 4 T-loop= 940.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 940.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39633 -2.00023 -0.73179
|
|
force_rgl> df(natom) 0.30544 0.88421 -2.80209
|
|
755.0000 -131.99841 -125.93845 6.05995 2.67846 -125.99482 991.46614
|
|
760.0000 -133.46306 -126.43032 7.03274 2.65400 -126.35277 971.67463
|
|
765.0000 -133.34690 -126.13370 7.21320 2.63346 -126.65339 945.26232
|
|
770.0000 -133.54126 -126.39994 7.14132 2.63550 -126.62355 921.50245
|
|
775.0000 -133.69924 -127.01821 6.68103 2.59417 -127.22861 911.94584
|
|
780.0000 -133.90130 -127.39396 6.50734 2.59570 -127.20614 939.63645
|
|
785.0000 -132.03658 -125.39707 6.63951 2.68313 -125.92646 987.83146
|
|
790.0000 -134.31294 -128.26595 6.04699 2.62536 -126.77208 954.72915
|
|
795.0000 -133.46868 -125.08822 8.38046 2.61960 -126.85637 938.86884
|
|
800.0000 -133.23502 -126.53047 6.70455 2.72006 -125.38593 1002.72903
|
|
805.0000 -133.18483 -125.95524 7.22958 2.61991 -126.85176 926.42217
|
|
810.0000 -131.61111 -125.59821 6.01290 2.67549 -126.03824 956.37653
|
|
815.0000 -133.14977 -126.83715 6.31262 2.66615 -126.17492 966.66080
|
|
820.0000 -132.96931 -125.20258 7.76674 2.70188 -125.65196 984.21885
|
|
825.0000 -133.17458 -124.95121 8.22337 2.75211 -124.91676 1021.10849
|
|
830.0000 -132.69698 -125.26060 7.43638 2.77067 -124.64508 1041.02972
|
|
835.0000 -133.94235 -126.91027 7.03208 2.63060 -126.69525 942.11680
|
|
840.0000 -134.09134 -126.40598 7.68536 2.62919 -126.71593 948.56718
|
|
845.0000 -132.13039 -125.21574 6.91465 2.71654 -125.43737 1026.22182
|
|
850.0000 -132.19856 -125.77714 6.42142 2.70460 -125.61215 981.80424
|
|
855.0000 -132.75680 -125.43458 7.32221 2.70526 -125.60256 987.67801
|
|
860.0000 -132.39668 -125.16870 7.22798 2.78162 -124.48486 1040.01652
|
|
865.0000 -133.00320 -125.19908 7.80413 2.71898 -125.40170 1028.50340
|
|
870.0000 -133.35106 -126.60591 6.74515 2.67667 -126.02100 960.96453
|
|
875.0000 -133.35193 -125.90503 7.44689 2.64207 -126.52742 948.52768
|
|
880.0000 -134.43918 -127.15134 7.28784 2.63981 -126.56045 913.70577
|
|
885.0000 -134.71624 -127.70992 7.00632 2.60532 -127.06535 929.26382
|
|
890.0000 -133.68925 -126.26609 7.42317 2.59490 -127.21783 956.45971
|
|
895.0000 -133.27037 -126.16958 7.10079 2.60966 -127.00176 964.97532
|
|
900.0000 -133.39502 -125.49671 7.89832 2.65993 -126.26594 966.92650
|
|
905.0000 -135.61805 -128.89907 6.71898 2.58072 -127.42536 960.81834
|
|
910.0000 -135.31671 -127.84361 7.47310 2.59808 -127.17128 961.11194
|
|
915.0000 -133.65102 -127.34686 6.30416 2.54482 -127.95096 877.93711
|
|
920.0000 -134.10355 -126.70541 7.39813 2.57184 -127.55535 894.14303
|
|
925.0000 -132.67920 -126.54633 6.13287 2.66495 -126.19257 987.97751
|
|
930.0000 -133.77912 -127.11787 6.66125 2.61998 -126.85083 925.93243
|
|
935.0000 -133.98140 -126.96789 7.01351 2.60161 -127.11969 913.64985
|
|
940.0000 -133.58317 -125.99097 7.59219 2.65188 -126.38382 957.32270
|
|
945.0000 -134.66453 -127.04338 7.62114 2.62218 -126.81860 944.52855
|
|
950.0000 -133.02464 -125.02032 8.00432 2.69619 -125.73521 964.58299
|
|
955.0000 -132.78251 -126.27459 6.50792 2.70599 -125.59179 992.11950
|
|
960.0000 -132.99184 -126.20047 6.79137 2.68099 -125.95770 1015.54766
|
|
965.0000 -134.04657 -126.11149 7.93508 2.70183 -125.65276 1008.43795
|
|
970.0000 -132.70460 -125.52877 7.17583 2.66054 -126.25707 966.48240
|
|
975.0000 -132.77661 -126.52839 6.24823 2.70631 -125.58718 1008.42888
|
|
980.0000 -133.52079 -126.73803 6.78276 2.52998 -128.16815 850.54618
|
|
985.0000 -133.92509 -127.25923 6.66587 2.60149 -127.12134 910.20689
|
|
990.0000 -135.47862 -128.58179 6.89684 2.55631 -127.78275 896.49400
|
|
995.0000 -133.07967 -126.66871 6.41096 2.54653 -127.92594 910.96153
|
|
1000.0000 -132.43540 -125.29641 7.13899 2.73709 -125.13663 1050.35880
|
|
FREEZING PROCESS: loop number 5 T-loop= 915.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 915.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40582 -2.39401 -5.84759
|
|
force_rgl> df(natom) -0.56923 -2.12376 0.51780
|
|
1005.0000 -133.58466 -127.66005 5.92462 2.65577 -126.32695 956.23373
|
|
1010.0000 -134.57993 -128.69433 5.88560 2.53568 -128.08476 883.65659
|
|
1015.0000 -133.79448 -127.95839 5.83609 2.56535 -127.65038 896.78946
|
|
1020.0000 -132.88245 -127.22089 5.66156 2.57814 -127.46319 885.19916
|
|
1025.0000 -132.32250 -126.15683 6.16567 2.61351 -126.94553 904.33287
|
|
1030.0000 -131.35195 -125.59746 5.75449 2.69425 -125.76374 982.24248
|
|
1035.0000 -131.44131 -124.29893 7.14237 2.78371 -124.45415 1022.45531
|
|
1040.0000 -131.92997 -125.33582 6.59415 2.67999 -125.97239 961.61276
|
|
1045.0000 -134.00718 -126.48351 7.52367 2.73343 -125.19014 994.52158
|
|
1050.0000 -133.71099 -127.92230 5.78869 2.62527 -126.77333 916.06090
|
|
1055.0000 -133.06818 -126.86003 6.20815 2.55022 -127.87186 863.84331
|
|
1060.0000 -133.45877 -126.69196 6.76681 2.64814 -126.43859 968.78798
|
|
1065.0000 -132.96923 -126.62847 6.34076 2.61546 -126.91699 917.62764
|
|
1070.0000 -133.35656 -126.07910 7.27746 2.62611 -126.76098 950.71474
|
|
1075.0000 -131.80254 -125.55738 6.24516 2.68545 -125.89247 980.88492
|
|
1080.0000 -133.87851 -127.31845 6.56006 2.70028 -125.67538 1002.05368
|
|
1085.0000 -133.43894 -127.03193 6.40701 2.67488 -126.04718 986.41427
|
|
1090.0000 -135.94791 -129.13957 6.80834 2.61956 -126.85687 933.41397
|
|
1095.0000 -134.68867 -127.31499 7.37368 2.50252 -128.57005 854.00586
|
|
1100.0000 -132.60383 -125.87525 6.72858 2.64155 -126.53504 958.97509
|
|
1105.0000 -133.27952 -127.46127 5.81824 2.64804 -126.43999 948.90446
|
|
1110.0000 -133.20397 -127.28305 5.92093 2.57775 -127.46897 888.45548
|
|
1115.0000 -133.13250 -125.49181 7.64069 2.65375 -126.35646 951.60123
|
|
1120.0000 -132.27004 -125.65858 6.61146 2.71749 -125.42355 1001.99550
|
|
1125.0000 -135.27873 -127.68965 7.58908 2.63247 -126.66788 960.07684
|
|
1130.0000 -133.22949 -126.78030 6.44918 2.62971 -126.70831 945.53171
|
|
1135.0000 -133.99183 -127.13970 6.85213 2.65086 -126.39881 931.89291
|
|
1140.0000 -135.42468 -127.75321 7.67148 2.55566 -127.79230 909.03745
|
|
1145.0000 -134.43044 -127.60492 6.82552 2.57283 -127.54097 916.74157
|
|
1150.0000 -135.44893 -129.22185 6.22708 2.53824 -128.04720 867.64491
|
|
1155.0000 -136.03865 -130.26491 5.77374 2.45626 -129.24713 792.68007
|
|
1160.0000 -133.31936 -127.19854 6.12082 2.46674 -129.09384 804.68356
|
|
1165.0000 -132.03671 -123.77315 8.26356 2.75333 -124.89884 1060.99422
|
|
1170.0000 -132.59968 -126.49878 6.10090 2.74480 -125.02371 1027.16930
|
|
1175.0000 -132.90765 -124.44038 8.46726 2.70046 -125.67275 968.91395
|
|
1180.0000 -132.53098 -126.15027 6.38070 2.69845 -125.70220 976.53100
|
|
1185.0000 -132.33348 -125.33964 6.99384 2.72404 -125.32769 993.97415
|
|
1190.0000 -132.27976 -125.66075 6.61901 2.71797 -125.41640 997.91918
|
|
1195.0000 -132.50519 -125.75608 6.74912 2.72098 -125.37248 998.39119
|
|
1200.0000 -131.56837 -124.93223 6.63614 2.71359 -125.48064 975.91567
|
|
1205.0000 -134.31504 -128.03998 6.27506 2.65365 -126.35799 934.91725
|
|
1210.0000 -133.92500 -126.76588 7.15912 2.61561 -126.91476 915.53548
|
|
1215.0000 -133.18330 -124.82654 8.35676 2.71783 -125.41851 1031.76396
|
|
1220.0000 -132.98603 -126.28492 6.70111 2.73319 -125.19364 1030.68299
|
|
1225.0000 -132.83529 -126.50485 6.33045 2.70836 -125.55719 999.13093
|
|
1230.0000 -132.60030 -126.78045 5.81985 2.63973 -126.56166 942.26619
|
|
1235.0000 -132.31148 -125.85833 6.45315 2.67728 -126.01203 947.99989
|
|
1240.0000 -133.99254 -127.21764 6.77490 2.66697 -126.16295 953.35900
|
|
1245.0000 -134.98459 -128.24600 6.73859 2.52361 -128.26131 860.04014
|
|
1250.0000 -134.76777 -128.53353 6.23424 2.49399 -128.69495 855.56363
|
|
FREEZING PROCESS: loop number 6 T-loop= 890.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 890.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.69712 -1.80332 -6.88265
|
|
force_rgl> df(natom) -0.74192 -2.36129 1.58160
|
|
1255.0000 -133.25323 -127.17947 6.07376 2.52998 -128.16805 875.71326
|
|
1260.0000 -133.27888 -125.84674 7.43214 2.54706 -127.91808 871.81101
|
|
1265.0000 -132.34974 -125.93207 6.41767 2.67777 -126.00487 965.17560
|
|
1270.0000 -133.34193 -126.91557 6.42636 2.64166 -126.53348 937.65728
|
|
1275.0000 -133.72728 -127.70385 6.02343 2.56938 -127.59139 877.35996
|
|
1280.0000 -133.79675 -127.23807 6.55869 2.54862 -127.89534 904.54610
|
|
1285.0000 -134.40956 -127.58850 6.82106 2.57289 -127.54011 926.35692
|
|
1290.0000 -134.15860 -126.95004 7.20856 2.61324 -126.94943 920.98067
|
|
1295.0000 -132.94893 -126.70774 6.24119 2.63013 -126.70226 926.92115
|
|
1300.0000 -134.08488 -126.88894 7.19595 2.58479 -127.36579 910.00383
|
|
1305.0000 -134.23293 -128.16640 6.06653 2.55927 -127.73942 898.08068
|
|
1310.0000 -133.33756 -126.89834 6.43922 2.56909 -127.59572 890.90711
|
|
1315.0000 -134.61075 -128.03160 6.57915 2.53462 -128.10019 848.19826
|
|
1320.0000 -133.43736 -126.85253 6.58483 2.54137 -128.00139 872.57445
|
|
1325.0000 -133.37364 -127.10983 6.26380 2.59606 -127.20086 891.17308
|
|
1330.0000 -133.41130 -128.04481 5.36649 2.57485 -127.51140 910.29989
|
|
1335.0000 -133.64529 -126.41894 7.22635 2.53592 -128.08121 878.35140
|
|
1340.0000 -134.99086 -127.66003 7.33084 2.63217 -126.67234 954.47800
|
|
1345.0000 -133.32635 -127.04836 6.27799 2.56398 -127.67045 884.30478
|
|
1350.0000 -135.41113 -129.21730 6.19383 2.52721 -128.20865 847.34542
|
|
1355.0000 -134.00731 -126.60346 7.40385 2.59368 -127.23577 938.57327
|
|
1360.0000 -134.65130 -129.28248 5.36882 2.54153 -127.99912 883.40908
|
|
1365.0000 -134.96297 -129.80601 5.15696 2.36350 -130.60490 759.74397
|
|
1370.0000 -134.83678 -128.12730 6.70948 2.46591 -129.10586 812.85148
|
|
1375.0000 -134.71009 -128.54945 6.16064 2.54696 -127.91963 884.67553
|
|
1380.0000 -134.26696 -128.94537 5.32159 2.51496 -128.38804 841.33644
|
|
1385.0000 -135.78940 -130.41621 5.37320 2.42840 -129.65504 797.11358
|
|
1390.0000 -135.36327 -129.43965 5.92362 2.44536 -129.40673 805.35249
|
|
1395.0000 -133.17657 -126.70811 6.46846 2.56363 -127.67558 893.33802
|
|
1400.0000 -132.92326 -127.56220 5.36106 2.61120 -126.97924 941.51713
|
|
1405.0000 -134.41011 -127.78845 6.62166 2.62067 -126.84074 932.37084
|
|
1410.0000 -134.33641 -127.30728 7.02913 2.54474 -127.95203 865.81055
|
|
1415.0000 -134.74609 -127.46601 7.28008 2.51650 -128.36544 858.79795
|
|
1420.0000 -134.06143 -127.41615 6.64528 2.62057 -126.84218 923.31376
|
|
1425.0000 -134.03282 -128.50672 5.52610 2.52618 -128.22369 893.01855
|
|
1430.0000 -134.87095 -128.35194 6.51901 2.48852 -128.77498 829.83965
|
|
1435.0000 -133.99139 -127.92850 6.06289 2.52957 -128.17408 877.79376
|
|
1440.0000 -134.90585 -127.43484 7.47102 2.57454 -127.51593 873.33357
|
|
1445.0000 -135.37788 -128.69879 6.67909 2.51882 -128.33144 875.30617
|
|
1450.0000 -134.87974 -129.19567 5.68407 2.48962 -128.75883 849.51500
|
|
1455.0000 -133.99914 -127.73536 6.26378 2.54308 -127.97643 876.66458
|
|
1460.0000 -133.29431 -127.66771 5.62660 2.60389 -127.08623 926.97872
|
|
1465.0000 -133.02644 -125.67446 7.35198 2.56440 -127.66425 884.92879
|
|
1470.0000 -132.47402 -125.55644 6.91757 2.72661 -125.29001 1005.16390
|
|
1475.0000 -134.60187 -127.53435 7.06752 2.61574 -126.91282 926.72287
|
|
1480.0000 -135.01064 -128.34874 6.66190 2.51070 -128.45036 865.97602
|
|
1485.0000 -133.47786 -126.44000 7.03786 2.60165 -127.11907 927.49250
|
|
1490.0000 -134.62716 -126.47621 8.15095 2.60604 -127.05487 925.31214
|
|
1495.0000 -133.84762 -127.99223 5.85539 2.59630 -127.19733 920.21718
|
|
1500.0000 -134.45698 -126.74889 7.70808 2.62157 -126.82753 958.38756
|
|
FREEZING PROCESS: loop number 7 T-loop= 865.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 865.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.78115 0.80042 -0.69752
|
|
force_rgl> df(natom) 1.74126 -1.78440 -1.77768
|
|
1505.0000 -132.24738 -125.75080 6.49658 2.60077 -127.13198 933.68592
|
|
1510.0000 -133.11342 -126.26557 6.84785 2.68562 -125.88997 988.99383
|
|
1515.0000 -134.51963 -127.74660 6.77303 2.61656 -126.90086 915.14565
|
|
1520.0000 -135.80738 -129.22536 6.58201 2.54043 -128.01519 880.49409
|
|
1525.0000 -134.02596 -128.75647 5.26949 2.47580 -128.96115 850.31530
|
|
1530.0000 -135.19697 -128.83744 6.35952 2.47888 -128.91612 852.97557
|
|
1535.0000 -134.19976 -128.64845 5.55131 2.46499 -129.11944 822.07235
|
|
1540.0000 -134.82852 -128.96966 5.85886 2.44358 -129.43278 798.87517
|
|
1545.0000 -135.12175 -129.43605 5.68570 2.42446 -129.71267 790.62833
|
|
1550.0000 -134.12594 -125.94066 8.18528 2.53004 -128.16721 849.50576
|
|
1555.0000 -134.10043 -126.72241 7.37802 2.63460 -126.63676 968.33111
|
|
1560.0000 -134.57415 -129.40528 5.16888 2.56314 -127.68272 895.27981
|
|
1565.0000 -134.74158 -129.17483 5.56676 2.44022 -129.48192 823.77981
|
|
1570.0000 -134.22934 -128.29996 5.92938 2.49532 -128.67540 874.36876
|
|
1575.0000 -133.93110 -127.04836 6.88274 2.56794 -127.61243 864.95670
|
|
1580.0000 -135.81149 -129.37193 6.43956 2.55621 -127.78420 876.27072
|
|
1585.0000 -136.71677 -129.94705 6.76972 2.45703 -129.23588 847.72364
|
|
1590.0000 -134.54295 -128.43585 6.10710 2.45436 -129.27499 795.32683
|
|
1595.0000 -134.16715 -127.48419 6.68296 2.58084 -127.42373 892.38307
|
|
1600.0000 -133.00847 -126.64625 6.36222 2.59212 -127.25850 916.20943
|
|
1605.0000 -135.82745 -129.69876 6.12869 2.57481 -127.51198 900.80604
|
|
1610.0000 -135.10846 -128.65509 6.45337 2.44542 -129.40580 791.80356
|
|
1615.0000 -133.82765 -128.19726 5.63039 2.50879 -128.47823 860.57712
|
|
1620.0000 -135.20522 -128.79393 6.41129 2.47710 -128.94210 856.65661
|
|
1625.0000 -134.59567 -129.39755 5.19811 2.47405 -128.98681 847.09914
|
|
1630.0000 -135.51237 -128.67558 6.83678 2.54078 -128.01008 869.31122
|
|
1635.0000 -134.14777 -128.06202 6.08575 2.49929 -128.61732 844.27774
|
|
1640.0000 -133.74163 -127.19021 6.55142 2.52488 -128.24275 864.77181
|
|
1645.0000 -134.25692 -127.53274 6.72418 2.58289 -127.39372 903.49316
|
|
1650.0000 -133.64755 -127.15015 6.49740 2.57905 -127.44980 928.78224
|
|
1655.0000 -133.85686 -128.17576 5.68110 2.54082 -128.00940 869.45244
|
|
1660.0000 -134.07105 -126.85098 7.22006 2.54988 -127.87680 871.91968
|
|
1665.0000 -135.23458 -128.18064 7.05394 2.56247 -127.69249 908.49366
|
|
1670.0000 -135.05421 -128.98890 6.06532 2.46761 -129.08110 804.80197
|
|
1675.0000 -135.12746 -128.79556 6.33189 2.46374 -129.13770 792.82888
|
|
1680.0000 -134.63135 -129.05310 5.57825 2.47364 -128.99280 799.09972
|
|
1685.0000 -134.63605 -127.54095 7.09510 2.48897 -128.76840 814.17137
|
|
1690.0000 -135.68735 -128.58516 7.10219 2.50563 -128.52460 855.08682
|
|
1695.0000 -134.33697 -129.50259 4.83438 2.44533 -129.40716 818.74452
|
|
1700.0000 -135.24299 -129.95706 5.28593 2.42852 -129.65325 778.46674
|
|
1705.0000 -134.90189 -129.48951 5.41238 2.43900 -129.49988 808.79801
|
|
1710.0000 -134.26537 -127.54258 6.72279 2.47850 -128.92171 832.69235
|
|
1715.0000 -135.11478 -129.36398 5.75081 2.48421 -128.83800 851.95762
|
|
1720.0000 -134.25242 -128.18162 6.07080 2.46837 -129.06991 817.41749
|
|
1725.0000 -135.28793 -128.51561 6.77232 2.48100 -128.88505 825.10459
|
|
1730.0000 -134.40617 -128.74220 5.66397 2.48529 -128.82224 843.33766
|
|
1735.0000 -134.41246 -128.31576 6.09670 2.45797 -129.22220 799.94650
|
|
1740.0000 -135.54393 -129.16638 6.37755 2.52125 -128.29597 853.74257
|
|
1745.0000 -134.45238 -128.69180 5.76058 2.45461 -129.27135 805.08886
|
|
1750.0000 -134.21481 -128.39730 5.81750 2.47475 -128.97650 814.86510
|
|
FREEZING PROCESS: loop number 8 T-loop= 840.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 840.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.82293 2.65903 2.17754
|
|
force_rgl> df(natom) -1.37236 4.40806 -2.29881
|
|
1755.0000 -134.34563 -128.57949 5.76614 2.53571 -128.08420 848.53494
|
|
1760.0000 -135.83878 -128.23968 7.59911 2.50250 -128.57032 822.44370
|
|
1765.0000 -134.08542 -127.28455 6.80087 2.54020 -128.01850 873.27700
|
|
1770.0000 -134.15905 -128.06375 6.09530 2.55237 -127.84040 889.48422
|
|
1775.0000 -135.59677 -129.41462 6.18215 2.46997 -129.04657 814.66208
|
|
1780.0000 -134.09836 -127.56769 6.53067 2.48804 -128.78204 823.52427
|
|
1785.0000 -133.52857 -127.30043 6.22814 2.51017 -128.45813 848.54798
|
|
1790.0000 -132.70440 -125.51965 7.18475 2.64418 -126.49660 952.63478
|
|
1795.0000 -135.78663 -129.12564 6.66099 2.58512 -127.36098 936.18656
|
|
1800.0000 -134.63655 -129.03843 5.59812 2.48779 -128.78571 834.80840
|
|
1805.0000 -134.39409 -128.74598 5.64811 2.51244 -128.42485 879.30235
|
|
1810.0000 -133.96166 -128.05550 5.90617 2.55829 -127.75368 896.79137
|
|
1815.0000 -135.63011 -129.99239 5.63772 2.46931 -129.05618 825.11251
|
|
1820.0000 -136.18450 -129.76041 6.42409 2.37000 -130.50981 749.92237
|
|
1825.0000 -135.79285 -130.23305 5.55980 2.44389 -129.42826 834.65087
|
|
1830.0000 -134.28390 -129.09020 5.19370 2.42112 -129.76149 778.22418
|
|
1835.0000 -135.98585 -128.79247 7.19338 2.43297 -129.58811 797.67213
|
|
1840.0000 -135.05003 -129.69412 5.35591 2.39458 -130.14994 769.33053
|
|
1845.0000 -134.32699 -128.31796 6.00903 2.48105 -128.88437 828.35800
|
|
1850.0000 -133.56672 -127.93523 5.63149 2.51737 -128.35272 821.92235
|
|
1855.0000 -133.85201 -126.82436 7.02766 2.49903 -128.62118 871.20929
|
|
1860.0000 -134.37380 -127.57551 6.79829 2.62996 -126.70472 943.22426
|
|
1865.0000 -133.11272 -127.70395 5.40877 2.59363 -127.23642 921.23232
|
|
1870.0000 -134.64269 -128.64711 5.99558 2.50887 -128.47714 865.66840
|
|
1875.0000 -133.40275 -128.36892 5.03383 2.48482 -128.82910 826.21211
|
|
1880.0000 -134.81545 -130.05301 4.76245 2.50659 -128.51052 846.54234
|
|
1885.0000 -134.65650 -129.51983 5.13667 2.43709 -129.52781 796.26034
|
|
1890.0000 -135.60670 -130.58892 5.01778 2.34882 -130.81984 744.68675
|
|
1895.0000 -136.21993 -130.49427 5.72565 2.38854 -130.23844 774.86243
|
|
1900.0000 -137.08636 -131.39690 5.68946 2.38155 -130.34070 765.82714
|
|
1905.0000 -135.81273 -129.56995 6.24277 2.39281 -130.17593 763.62095
|
|
1910.0000 -134.87656 -129.35242 5.52414 2.48730 -128.79282 847.97719
|
|
1915.0000 -134.08651 -128.05998 6.02653 2.48675 -128.80087 849.09590
|
|
1920.0000 -135.40544 -128.85537 6.55007 2.45008 -129.33765 809.88697
|
|
1925.0000 -135.52812 -129.28468 6.24344 2.51158 -128.43746 859.91825
|
|
1930.0000 -136.42473 -129.46179 6.96294 2.47515 -128.97067 817.00926
|
|
1935.0000 -134.85352 -129.35822 5.49530 2.44473 -129.41591 805.45377
|
|
1940.0000 -135.36453 -130.42635 4.93818 2.40476 -130.00094 803.74042
|
|
1945.0000 -133.92042 -128.32037 5.60005 2.47868 -128.91900 812.87016
|
|
1950.0000 -135.98493 -129.71291 6.27202 2.48835 -128.77749 839.02521
|
|
1955.0000 -135.09364 -129.93147 5.16218 2.37813 -130.39080 770.05916
|
|
1960.0000 -135.07260 -129.55059 5.52201 2.45075 -129.32789 809.24340
|
|
1965.0000 -133.92649 -128.12147 5.80501 2.50618 -128.51645 860.22159
|
|
1970.0000 -132.83005 -126.02337 6.80668 2.58756 -127.32531 901.19162
|
|
1975.0000 -133.95871 -127.11976 6.83895 2.66371 -126.21067 984.34519
|
|
1980.0000 -133.48845 -127.69950 5.78895 2.61356 -126.94478 896.82423
|
|
1985.0000 -135.31229 -129.01789 6.29440 2.52085 -128.30175 860.27571
|
|
1990.0000 -135.80373 -129.67794 6.12580 2.47584 -128.96057 862.64405
|
|
1995.0000 -136.93472 -129.04875 7.88597 2.43982 -129.48785 832.66465
|
|
2000.0000 -133.23828 -127.09141 6.14688 2.52928 -128.17838 870.27886
|
|
FREEZING PROCESS: loop number 9 T-loop= 815.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 815.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.25932 1.10500 0.48263
|
|
force_rgl> df(natom) 3.07590 3.78562 2.31373
|
|
2005.0000 -135.06335 -128.00239 7.06097 2.54818 -127.90176 885.91261
|
|
2010.0000 -134.70934 -128.21124 6.49811 2.54891 -127.89101 904.66984
|
|
2015.0000 -135.02388 -128.62742 6.39646 2.49987 -128.60890 839.14875
|
|
2020.0000 -134.57498 -128.09463 6.48035 2.57721 -127.47686 921.69142
|
|
2025.0000 -136.49295 -131.20890 5.28405 2.44132 -129.46580 822.30625
|
|
2030.0000 -136.45524 -131.66143 4.79381 2.30324 -131.48694 730.65960
|
|
2035.0000 -136.89693 -132.01588 4.88105 2.23924 -132.42370 688.78820
|
|
2040.0000 -135.84474 -131.06343 4.78131 2.28305 -131.78245 707.41200
|
|
2045.0000 -136.44318 -130.46572 5.97747 2.36960 -130.51565 768.51976
|
|
2050.0000 -135.45883 -130.03552 5.42330 2.45010 -129.33729 817.57789
|
|
2055.0000 -136.08488 -129.84001 6.24487 2.42274 -129.73776 793.26461
|
|
2060.0000 -135.06390 -127.25193 7.81197 2.52061 -128.30520 866.79032
|
|
2065.0000 -134.62592 -129.47555 5.15037 2.50498 -128.53400 862.09803
|
|
2070.0000 -134.15798 -128.76079 5.39719 2.46657 -129.09620 809.37343
|
|
2075.0000 -134.76722 -128.77566 5.99156 2.50434 -128.54341 856.55996
|
|
2080.0000 -136.07868 -130.29791 5.78077 2.46044 -129.18592 849.85947
|
|
2085.0000 -135.38596 -129.97058 5.41538 2.40468 -130.00221 823.83704
|
|
2090.0000 -134.44425 -129.58256 4.86169 2.43688 -129.53079 778.99147
|
|
2095.0000 -136.79218 -130.79704 5.99513 2.42581 -129.69289 804.73886
|
|
2100.0000 -135.97457 -130.86781 5.10676 2.32618 -131.15118 719.69628
|
|
2105.0000 -135.98629 -130.01220 5.97409 2.40682 -129.97088 797.28776
|
|
2110.0000 -136.07805 -131.24331 4.83474 2.37551 -130.42916 756.39923
|
|
2115.0000 -136.65953 -130.62314 6.03639 2.33761 -130.98395 734.91247
|
|
2120.0000 -136.12071 -130.14586 5.97486 2.34853 -130.82402 736.50817
|
|
2125.0000 -136.43750 -131.51929 4.91821 2.35470 -130.73375 747.30184
|
|
2130.0000 -136.75197 -130.92502 5.82695 2.33134 -131.07565 731.41069
|
|
2135.0000 -136.71612 -130.93216 5.78396 2.36501 -130.58286 737.79117
|
|
2140.0000 -136.79864 -131.40725 5.39139 2.35537 -130.72389 755.39635
|
|
2145.0000 -136.23633 -130.23554 6.00079 2.34551 -130.86830 733.32831
|
|
2150.0000 -136.00359 -130.06935 5.93424 2.35547 -130.72253 755.46922
|
|
2155.0000 -135.63067 -130.03138 5.59929 2.41940 -129.78666 786.47843
|
|
2160.0000 -134.41209 -128.72608 5.68601 2.42035 -129.77281 776.65091
|
|
2165.0000 -134.06382 -128.79054 5.27328 2.51515 -128.38517 850.54071
|
|
2170.0000 -133.78228 -127.99188 5.79039 2.53703 -128.06499 847.21631
|
|
2175.0000 -134.25525 -127.54167 6.71358 2.55169 -127.85031 882.11110
|
|
2180.0000 -134.22350 -127.24722 6.97629 2.54820 -127.90137 875.37504
|
|
2185.0000 -134.37193 -127.78056 6.59137 2.59141 -127.26891 871.20215
|
|
2190.0000 -134.35487 -128.48738 5.86749 2.57725 -127.47615 893.24878
|
|
2195.0000 -133.71010 -127.62273 6.08737 2.50591 -128.52039 858.96160
|
|
2200.0000 -134.96077 -129.90883 5.05194 2.48619 -128.80907 808.73902
|
|
2205.0000 -133.78506 -126.89092 6.89413 2.49385 -128.69689 842.04902
|
|
2210.0000 -132.74902 -127.08232 5.66670 2.59533 -127.21157 922.34731
|
|
2215.0000 -134.59684 -128.09026 6.50657 2.54221 -127.98904 877.61889
|
|
2220.0000 -135.50293 -129.71130 5.79162 2.46874 -129.06453 827.87623
|
|
2225.0000 -135.46673 -128.90821 6.55853 2.47284 -129.00448 851.52874
|
|
2230.0000 -134.52982 -128.85665 5.67317 2.47244 -129.01029 830.03794
|
|
2235.0000 -134.57308 -129.22687 5.34621 2.45347 -129.28802 776.40164
|
|
2240.0000 -135.30210 -129.57451 5.72759 2.42680 -129.67846 743.36617
|
|
2245.0000 -135.66495 -128.98473 6.68023 2.43710 -129.52759 811.88049
|
|
2250.0000 -133.94404 -129.31025 4.63379 2.51797 -128.34398 869.62606
|
|
FREEZING PROCESS: loop number 10 T-loop= 790.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 790.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.64307 -1.61875 -0.37991
|
|
force_rgl> df(natom) -3.22979 0.95646 -0.91157
|
|
2255.0000 -134.98352 -128.72221 6.26131 2.49372 -128.69881 806.47404
|
|
2260.0000 -135.93192 -129.81195 6.11997 2.42114 -129.76121 804.64754
|
|
2265.0000 -135.56520 -128.87613 6.68907 2.47475 -128.97649 831.18366
|
|
2270.0000 -134.85745 -129.86426 4.99319 2.45135 -129.31911 781.00725
|
|
2275.0000 -135.27094 -129.76106 5.50988 2.40175 -130.04507 748.15363
|
|
2280.0000 -135.70309 -129.72507 5.97802 2.43140 -129.61099 797.59356
|
|
2285.0000 -136.43616 -130.55917 5.87699 2.38929 -130.22742 747.50969
|
|
2290.0000 -135.23261 -129.55376 5.67884 2.37435 -130.44614 748.14442
|
|
2295.0000 -135.00540 -129.51056 5.49484 2.39073 -130.20635 773.71209
|
|
2300.0000 -135.21633 -129.78286 5.43347 2.45448 -129.27321 811.80823
|
|
2305.0000 -134.99958 -130.05336 4.94622 2.42587 -129.69199 805.92310
|
|
2310.0000 -135.49132 -129.56995 5.92137 2.40621 -129.97979 773.51366
|
|
2315.0000 -135.30230 -130.27466 5.02764 2.40194 -130.04228 732.28484
|
|
2320.0000 -135.33923 -129.39761 5.94162 2.43005 -129.63078 803.16436
|
|
2325.0000 -136.42473 -130.91885 5.50589 2.41892 -129.79377 780.64548
|
|
2330.0000 -135.58638 -129.90077 5.68561 2.37935 -130.37296 753.70836
|
|
2335.0000 -135.86540 -129.43995 6.42545 2.42425 -129.71569 759.37812
|
|
2340.0000 -136.56685 -130.12887 6.43798 2.44907 -129.35237 813.44645
|
|
2345.0000 -137.34090 -132.87873 4.46217 2.28495 -131.75462 719.62725
|
|
2350.0000 -137.23993 -131.81374 5.42620 2.25916 -132.13222 692.34212
|
|
2355.0000 -134.98536 -128.41092 6.57445 2.39615 -130.12699 786.07543
|
|
2360.0000 -135.41661 -130.20250 5.21411 2.44952 -129.34579 806.77953
|
|
2365.0000 -135.35448 -129.76235 5.59213 2.45401 -129.28011 846.83328
|
|
2370.0000 -134.56556 -127.95404 6.61152 2.50119 -128.58960 855.69070
|
|
2375.0000 -135.87872 -130.00504 5.87368 2.47849 -128.92185 818.87763
|
|
2380.0000 -136.65290 -129.98956 6.66334 2.38813 -130.24440 766.47888
|
|
2385.0000 -135.18575 -130.03713 5.14862 2.38202 -130.33379 781.33303
|
|
2390.0000 -135.36027 -129.41993 5.94034 2.45504 -129.26500 820.76419
|
|
2395.0000 -135.60124 -130.48960 5.11164 2.41767 -129.81205 783.87793
|
|
2400.0000 -135.28719 -130.02387 5.26332 2.41987 -129.77987 799.55266
|
|
2405.0000 -134.78648 -128.74682 6.03966 2.45349 -129.28772 823.44654
|
|
2410.0000 -136.94723 -131.18888 5.75835 2.43217 -129.59975 804.92931
|
|
2415.0000 -135.96237 -130.47408 5.48829 2.33316 -131.04905 761.60484
|
|
2420.0000 -136.03577 -130.70129 5.33448 2.34501 -130.87561 745.49115
|
|
2425.0000 -136.24114 -130.72418 5.51696 2.36438 -130.59210 771.26987
|
|
2430.0000 -136.42397 -131.30725 5.11673 2.34974 -130.80627 753.54175
|
|
2435.0000 -136.01384 -131.00902 5.00482 2.34811 -130.83015 735.95531
|
|
2440.0000 -135.22997 -129.14229 6.08768 2.43129 -129.61266 801.05613
|
|
2445.0000 -134.83511 -129.05792 5.77719 2.47223 -129.01344 842.04469
|
|
2450.0000 -134.97501 -127.69975 7.27526 2.49902 -128.62133 834.80429
|
|
2455.0000 -135.17739 -129.79859 5.37880 2.49564 -128.67075 857.46919
|
|
2460.0000 -135.62348 -129.21346 6.41002 2.45562 -129.25648 799.23740
|
|
2465.0000 -134.95427 -128.43847 6.51580 2.48822 -128.77940 837.00272
|
|
2470.0000 -135.48310 -130.72812 4.75498 2.36054 -130.64821 758.12002
|
|
2475.0000 -136.24074 -130.71660 5.52414 2.33888 -130.96531 738.77430
|
|
2480.0000 -134.88828 -129.52084 5.36744 2.38363 -130.31029 766.37260
|
|
2485.0000 -135.93619 -130.29742 5.63877 2.39335 -130.16793 769.81543
|
|
2490.0000 -134.05525 -127.88426 6.17099 2.44930 -129.34907 832.93380
|
|
2495.0000 -134.43123 -128.39036 6.04087 2.54979 -127.87809 843.81774
|
|
2500.0000 -135.89948 -130.05417 5.84531 2.47314 -129.00007 835.07140
|
|
FREEZING PROCESS: loop number 11 T-loop= 765.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 765.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56130 3.41723 -1.04971
|
|
force_rgl> df(natom) -12.85948 -1.76975 -1.51441
|
|
2505.0000 -135.46917 -130.60086 4.86830 2.37943 -130.37179 756.31718
|
|
2510.0000 -136.25559 -130.71070 5.54489 2.33614 -131.00538 709.78564
|
|
2515.0000 -135.95661 -130.05587 5.90073 2.36498 -130.58323 769.22944
|
|
2520.0000 -136.76292 -130.70642 6.05650 2.35051 -130.79513 734.64702
|
|
2525.0000 -134.57816 -129.69412 4.88404 2.35031 -130.79802 731.28873
|
|
2530.0000 -136.63723 -130.56270 6.07453 2.38950 -130.22428 774.00330
|
|
2535.0000 -135.57481 -130.51814 5.05667 2.36855 -130.53098 791.86275
|
|
2540.0000 -136.80982 -131.67643 5.13339 2.32243 -131.20612 741.48355
|
|
2545.0000 -136.09497 -131.41564 4.67932 2.29945 -131.54247 693.02771
|
|
2550.0000 -134.42246 -128.62756 5.79490 2.38364 -130.31009 742.92093
|
|
2555.0000 -135.59153 -129.79993 5.79160 2.43675 -129.53270 782.52248
|
|
2560.0000 -136.51731 -130.52820 5.98911 2.36145 -130.63490 756.80038
|
|
2565.0000 -136.28423 -131.34812 4.93612 2.36376 -130.60107 772.55447
|
|
2570.0000 -136.99931 -131.71979 5.27953 2.31706 -131.28466 722.58107
|
|
2575.0000 -137.40634 -132.47494 4.93140 2.26555 -132.03865 698.62060
|
|
2580.0000 -136.17391 -130.37787 5.79604 2.26503 -132.04632 692.73600
|
|
2585.0000 -136.33574 -131.14308 5.19265 2.34816 -130.82941 729.66534
|
|
2590.0000 -136.15044 -130.53515 5.61529 2.35672 -130.70416 733.50788
|
|
2595.0000 -136.55002 -130.35805 6.19198 2.41136 -129.90436 788.80394
|
|
2600.0000 -134.95735 -129.77625 5.18109 2.43192 -129.60349 789.53028
|
|
2605.0000 -135.63343 -131.16874 4.46469 2.39426 -130.15462 784.25795
|
|
2610.0000 -137.57154 -132.26808 5.30346 2.30571 -131.45075 715.21138
|
|
2615.0000 -135.82862 -130.22753 5.60109 2.27242 -131.93802 672.48040
|
|
2620.0000 -135.07185 -128.81133 6.26052 2.44648 -129.39037 794.00781
|
|
2625.0000 -135.49009 -129.05486 6.43523 2.43401 -129.57287 793.69736
|
|
2630.0000 -135.31694 -130.20139 5.11556 2.41365 -129.87081 769.68170
|
|
2635.0000 -136.41992 -130.23922 6.18070 2.39041 -130.21103 754.26767
|
|
2640.0000 -136.51806 -131.11360 5.40445 2.34705 -130.84566 734.71020
|
|
2645.0000 -136.80837 -131.34780 5.46057 2.29916 -131.54668 700.38458
|
|
2650.0000 -136.62866 -131.68834 4.94032 2.33702 -130.99245 733.12964
|
|
2655.0000 -136.08646 -131.24390 4.84256 2.30640 -131.44070 722.65067
|
|
2660.0000 -135.20238 -129.17357 6.02880 2.44065 -129.47564 792.56836
|
|
2665.0000 -133.54813 -128.35113 5.19700 2.44099 -129.47066 814.79055
|
|
2670.0000 -135.09837 -128.92166 6.17671 2.48747 -128.79032 836.13524
|
|
2675.0000 -134.68624 -129.27190 5.41434 2.42457 -129.71097 814.60253
|
|
2680.0000 -135.34957 -128.46042 6.88915 2.51545 -128.38084 870.00057
|
|
2685.0000 -135.73315 -128.86288 6.87027 2.47771 -128.93326 822.74283
|
|
2690.0000 -135.20266 -129.06021 6.14245 2.47339 -128.99649 837.15676
|
|
2695.0000 -135.87302 -130.13926 5.73376 2.43715 -129.52694 788.35091
|
|
2700.0000 -135.44153 -129.99982 5.44171 2.45594 -129.25187 836.09625
|
|
2705.0000 -136.24192 -131.92545 4.31647 2.34460 -130.88164 720.58088
|
|
2710.0000 -136.55974 -131.98322 4.57653 2.25392 -132.20883 661.34773
|
|
2715.0000 -136.78967 -131.37612 5.41356 2.23420 -132.49757 660.44629
|
|
2720.0000 -136.32157 -130.30132 6.02025 2.35450 -130.73670 755.74801
|
|
2725.0000 -136.08888 -129.55415 6.53473 2.43502 -129.55811 804.34067
|
|
2730.0000 -136.41470 -130.54370 5.87100 2.41094 -129.91056 787.94566
|
|
2735.0000 -134.30752 -129.67024 4.63728 2.39652 -130.12166 759.83904
|
|
2740.0000 -135.15463 -129.61358 5.54105 2.41802 -129.80697 786.21779
|
|
2745.0000 -136.45931 -131.22378 5.23553 2.40548 -129.99051 789.20951
|
|
2750.0000 -136.64264 -131.57484 5.06780 2.25793 -132.15017 676.88649
|
|
FREEZING PROCESS: loop number 12 T-loop= 740.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 740.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.58044 0.34064 -3.84080
|
|
force_rgl> df(natom) -0.13287 1.04423 1.16023
|
|
2755.0000 -136.06221 -131.14003 4.92219 2.29752 -131.57066 696.83644
|
|
2760.0000 -136.18200 -131.72296 4.45904 2.35122 -130.78470 726.09511
|
|
2765.0000 -136.95865 -132.23421 4.72443 2.28439 -131.76286 675.98400
|
|
2770.0000 -137.27527 -132.04603 5.22924 2.25042 -132.26014 676.22038
|
|
2775.0000 -135.80162 -130.17636 5.62527 2.36990 -130.51123 737.17523
|
|
2780.0000 -136.42067 -130.88530 5.53536 2.38013 -130.36155 743.94317
|
|
2785.0000 -135.64733 -130.57145 5.07588 2.33631 -131.00289 737.26258
|
|
2790.0000 -137.18173 -132.39107 4.79065 2.31659 -131.29148 718.24131
|
|
2795.0000 -136.99177 -132.11689 4.87488 2.26490 -132.04810 678.15592
|
|
2800.0000 -137.49005 -132.04699 5.44306 2.26047 -132.11299 666.91080
|
|
2805.0000 -136.50617 -131.71656 4.78961 2.28231 -131.79336 702.64329
|
|
2810.0000 -136.08092 -130.20975 5.87117 2.30077 -131.52305 733.56605
|
|
2815.0000 -137.07343 -132.15224 4.92120 2.31344 -131.33763 691.80825
|
|
2820.0000 -135.79599 -130.80835 4.98764 2.33543 -131.01586 737.21129
|
|
2825.0000 -136.63473 -130.81269 5.82204 2.34953 -130.80946 735.75414
|
|
2830.0000 -136.24865 -130.44846 5.80019 2.34954 -130.80932 729.36179
|
|
2835.0000 -136.72314 -131.70689 5.01625 2.33419 -131.03399 748.62595
|
|
2840.0000 -136.64218 -131.31041 5.33177 2.26817 -132.00023 664.32650
|
|
2845.0000 -137.21052 -131.09131 6.11922 2.31732 -131.28093 735.98799
|
|
2850.0000 -136.41689 -131.76110 4.65579 2.30842 -131.41109 724.71982
|
|
2855.0000 -136.47853 -132.35467 4.12386 2.27697 -131.87150 692.68918
|
|
2860.0000 -137.35136 -132.36050 4.99086 2.23952 -132.41965 667.12651
|
|
2865.0000 -136.29232 -131.11365 5.17867 2.27938 -131.83622 701.61618
|
|
2870.0000 -136.78021 -131.97431 4.80590 2.29760 -131.56959 695.50062
|
|
2875.0000 -137.27923 -131.45954 5.81969 2.20533 -132.92014 636.18679
|
|
2880.0000 -137.32424 -131.27233 6.05191 2.33911 -130.96187 750.87806
|
|
2885.0000 -136.55045 -131.51746 5.03300 2.27760 -131.86219 684.79282
|
|
2890.0000 -135.45634 -129.87037 5.58597 2.38731 -130.25647 788.87014
|
|
2895.0000 -134.96432 -128.66368 6.30063 2.47805 -128.92824 809.44188
|
|
2900.0000 -135.18076 -130.10007 5.08069 2.44494 -129.41293 794.14297
|
|
2905.0000 -136.74303 -132.11683 4.62621 2.29379 -131.62521 716.56121
|
|
2910.0000 -135.37852 -129.62583 5.75269 2.31288 -131.34591 733.41715
|
|
2915.0000 -135.83583 -130.94511 4.89072 2.37739 -130.40161 760.13625
|
|
2920.0000 -136.20086 -131.46335 4.73751 2.30674 -131.43576 716.19319
|
|
2925.0000 -136.47506 -130.51706 5.95800 2.36410 -130.59621 749.39545
|
|
2930.0000 -135.24700 -130.73273 4.51428 2.37287 -130.46782 744.91056
|
|
2935.0000 -136.78933 -132.01209 4.77724 2.30448 -131.46884 731.10052
|
|
2940.0000 -136.90251 -131.10655 5.79597 2.28287 -131.78505 688.77785
|
|
2945.0000 -136.59347 -130.60058 5.99290 2.36619 -130.56548 754.71753
|
|
2950.0000 -136.02868 -130.57464 5.45404 2.38674 -130.26471 773.68389
|
|
2955.0000 -135.92140 -130.25082 5.67058 2.38376 -130.30837 744.02903
|
|
2960.0000 -134.68461 -130.18921 4.49540 2.37763 -130.39816 752.81911
|
|
2965.0000 -135.60460 -130.18415 5.42045 2.39334 -130.16818 778.63354
|
|
2970.0000 -137.22978 -132.21521 5.01456 2.39213 -130.18584 774.79735
|
|
2975.0000 -138.05034 -133.81906 4.23128 2.24495 -132.34019 670.32546
|
|
2980.0000 -137.92909 -132.23319 5.69589 2.20374 -132.94332 652.58150
|
|
2985.0000 -136.45806 -130.39903 6.05903 2.30489 -131.46279 742.39947
|
|
2990.0000 -134.18900 -129.38668 4.80232 2.42026 -129.77409 822.19777
|
|
2995.0000 -135.81179 -131.08257 4.72922 2.37090 -130.49662 748.27153
|
|
3000.0000 -135.96595 -130.48934 5.47661 2.32363 -131.18851 725.29149
|
|
FREEZING PROCESS: loop number 13 T-loop= 715.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 715.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.47032 1.95844 -1.06537
|
|
force_rgl> df(natom) 0.54863 0.25976 0.06544
|
|
3005.0000 -138.15088 -132.89922 5.25166 2.31484 -131.31719 735.90658
|
|
3010.0000 -137.74773 -132.99846 4.74927 2.22698 -132.60316 652.00669
|
|
3015.0000 -137.24355 -132.12418 5.11937 2.23306 -132.51421 658.93652
|
|
3020.0000 -135.78838 -131.05693 4.73145 2.34350 -130.89772 719.56151
|
|
3025.0000 -135.09665 -130.29127 4.80538 2.35239 -130.76757 701.93812
|
|
3030.0000 -135.10983 -129.53391 5.57592 2.40660 -129.97413 770.15147
|
|
3035.0000 -135.52862 -130.07869 5.44993 2.40023 -130.06726 770.72167
|
|
3040.0000 -136.28750 -131.03357 5.25393 2.35354 -130.75075 742.51782
|
|
3045.0000 -136.76513 -131.08667 5.67845 2.34096 -130.93480 733.69935
|
|
3050.0000 -136.25576 -131.31034 4.94542 2.30099 -131.51991 719.57734
|
|
3055.0000 -136.32269 -130.68412 5.63857 2.31655 -131.29214 718.65086
|
|
3060.0000 -136.42144 -131.14032 5.28112 2.34252 -130.91204 698.93732
|
|
3065.0000 -135.13451 -130.48325 4.65127 2.38135 -130.34362 753.81341
|
|
3070.0000 -135.83818 -130.47732 5.36086 2.34891 -130.81855 728.77439
|
|
3075.0000 -137.10399 -132.14168 4.96231 2.31763 -131.27628 720.12855
|
|
3080.0000 -135.60956 -130.66104 4.94852 2.32941 -131.10396 733.31260
|
|
3085.0000 -136.85969 -131.44903 5.41066 2.32028 -131.23755 723.67954
|
|
3090.0000 -135.50562 -130.21823 5.28739 2.34724 -130.84291 738.21264
|
|
3095.0000 -135.90093 -130.29069 5.61024 2.34410 -130.88882 748.82411
|
|
3100.0000 -137.27402 -131.93181 5.34221 2.34785 -130.83396 727.04243
|
|
3105.0000 -136.90567 -132.23643 4.66924 2.23890 -132.42876 670.06880
|
|
3110.0000 -136.53400 -131.73420 4.79980 2.27980 -131.83000 671.30512
|
|
3115.0000 -136.22643 -130.87940 5.34702 2.33652 -130.99988 738.16794
|
|
3120.0000 -135.33523 -130.58769 4.74754 2.32256 -131.20424 728.80568
|
|
3125.0000 -135.60238 -131.07609 4.52629 2.36768 -130.54370 761.26505
|
|
3130.0000 -135.66622 -129.43458 6.23164 2.35565 -130.71977 756.40820
|
|
3135.0000 -137.59731 -132.67782 4.91949 2.34539 -130.87005 748.42036
|
|
3140.0000 -137.48633 -132.20888 5.27745 2.27787 -131.85824 670.50078
|
|
3145.0000 -136.45714 -131.44402 5.01312 2.27805 -131.85573 703.52607
|
|
3150.0000 -136.17424 -131.25696 4.91728 2.34478 -130.87893 737.31324
|
|
3155.0000 -137.05582 -132.22977 4.82604 2.31079 -131.37643 693.61427
|
|
3160.0000 -137.98585 -132.35282 5.63303 2.28209 -131.79649 693.63167
|
|
3165.0000 -136.70108 -131.61257 5.08851 2.25812 -132.14736 685.96724
|
|
3170.0000 -136.14134 -131.49874 4.64260 2.29511 -131.60596 678.94969
|
|
3175.0000 -135.95920 -129.45473 6.50447 2.29187 -131.65342 679.47373
|
|
3180.0000 -137.69879 -132.29722 5.40157 2.36554 -130.57501 765.46830
|
|
3185.0000 -135.91130 -130.49670 5.41460 2.35122 -130.78466 709.65787
|
|
3190.0000 -135.09775 -129.98685 5.11091 2.39250 -130.18050 774.07237
|
|
3195.0000 -135.26396 -129.73612 5.52784 2.37308 -130.46472 745.24126
|
|
3200.0000 -135.52028 -129.79809 5.72219 2.47596 -128.95879 790.59902
|
|
3205.0000 -136.43121 -131.28898 5.14224 2.32664 -131.14450 729.00138
|
|
3210.0000 -137.62214 -131.96770 5.65444 2.28474 -131.75780 686.06917
|
|
3215.0000 -138.16419 -132.23960 5.92459 2.25907 -132.13345 727.85594
|
|
3220.0000 -138.14096 -133.08701 5.05395 2.23857 -132.43352 695.55975
|
|
3225.0000 -137.38497 -132.57581 4.80915 2.21023 -132.84834 679.98030
|
|
3230.0000 -137.26154 -131.91838 5.34316 2.26594 -132.03290 702.34415
|
|
3235.0000 -137.45695 -132.87112 4.58583 2.27205 -131.94357 679.52281
|
|
3240.0000 -137.16153 -132.71534 4.44619 2.23851 -132.43443 667.70961
|
|
3245.0000 -136.78370 -131.37784 5.40586 2.26275 -132.07960 698.60413
|
|
3250.0000 -136.56151 -130.97948 5.58203 2.34982 -130.80516 754.15487
|
|
FREEZING PROCESS: loop number 14 T-loop= 690.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 690.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.22755 1.58111 0.93011
|
|
force_rgl> df(natom) -0.82288 0.36770 1.33190
|
|
3255.0000 -136.93822 -132.04365 4.89457 2.28849 -131.70281 693.40415
|
|
3260.0000 -136.41763 -131.51929 4.89833 2.29635 -131.58787 706.41800
|
|
3265.0000 -137.50774 -132.82001 4.68773 2.23466 -132.49079 674.70721
|
|
3270.0000 -137.25659 -132.90622 4.35037 2.20051 -132.99064 676.37515
|
|
3275.0000 -137.82048 -133.56754 4.25294 2.16805 -133.46584 617.20528
|
|
3280.0000 -138.15247 -133.89397 4.25851 2.14678 -133.77708 607.44501
|
|
3285.0000 -138.30534 -134.08193 4.22340 2.12939 -134.03162 574.53850
|
|
3290.0000 -137.91786 -133.10979 4.80807 2.15872 -133.60229 609.14922
|
|
3295.0000 -136.89979 -132.68464 4.21515 2.20020 -132.99521 641.74940
|
|
3300.0000 -137.12392 -132.70210 4.42183 2.22209 -132.67480 632.11656
|
|
3305.0000 -135.70089 -131.15235 4.54854 2.31135 -131.36823 691.38425
|
|
3310.0000 -135.02209 -129.32279 5.69930 2.37858 -130.38413 774.72620
|
|
3315.0000 -135.29114 -130.45627 4.83487 2.39693 -130.11566 714.69967
|
|
3320.0000 -136.77736 -131.22769 5.54967 2.34164 -130.92493 690.74202
|
|
3325.0000 -137.38344 -132.64923 4.73420 2.26398 -132.06161 682.38325
|
|
3330.0000 -136.70965 -132.75271 3.95694 2.18546 -133.21088 615.77781
|
|
3335.0000 -136.98147 -131.65332 5.32815 2.23170 -132.53408 661.84901
|
|
3340.0000 -135.89676 -131.02864 4.86812 2.32790 -131.12596 710.13752
|
|
3345.0000 -136.29015 -129.90928 6.38087 2.32955 -131.10188 713.61363
|
|
3350.0000 -137.61413 -132.31573 5.29840 2.30963 -131.39345 722.59129
|
|
3355.0000 -137.46112 -131.98550 5.47563 2.25338 -132.21678 653.91326
|
|
3360.0000 -136.88479 -131.29482 5.58997 2.27265 -131.93477 683.98061
|
|
3365.0000 -137.90910 -132.79067 5.11842 2.30146 -131.51306 704.39479
|
|
3370.0000 -137.34268 -133.53947 3.80321 2.18843 -133.16750 621.91922
|
|
3375.0000 -136.74727 -132.70186 4.04541 2.20280 -132.95707 621.69747
|
|
3380.0000 -136.88959 -131.90704 4.98255 2.26050 -132.11259 692.41522
|
|
3385.0000 -136.92263 -132.53452 4.38811 2.26003 -132.11949 675.28015
|
|
3390.0000 -136.61616 -131.97250 4.64366 2.30259 -131.49642 698.14922
|
|
3395.0000 -137.22976 -131.88997 5.33979 2.28036 -131.82189 669.09929
|
|
3400.0000 -135.69712 -130.53602 5.16110 2.34141 -130.92831 725.58676
|
|
3405.0000 -136.43643 -130.09651 6.33992 2.39348 -130.16606 790.06355
|
|
3410.0000 -135.62651 -129.90512 5.72139 2.37881 -130.38076 755.18043
|
|
3415.0000 -137.31830 -131.90585 5.41245 2.32347 -131.19082 714.13228
|
|
3420.0000 -136.69431 -131.72201 4.97231 2.30336 -131.48523 739.62871
|
|
3425.0000 -136.60204 -131.15432 5.44772 2.29123 -131.66272 693.50614
|
|
3430.0000 -137.78694 -132.23197 5.55497 2.29103 -131.66571 691.65110
|
|
3435.0000 -138.02734 -133.66584 4.36151 2.19532 -133.06654 637.70414
|
|
3440.0000 -137.99755 -133.10495 4.89260 2.17989 -133.29246 631.78993
|
|
3445.0000 -137.16107 -132.69206 4.46901 2.21677 -132.75259 652.71743
|
|
3450.0000 -136.73879 -131.43302 5.30577 2.26140 -132.09935 679.73666
|
|
3455.0000 -136.23203 -131.36616 4.86587 2.30930 -131.39831 721.21771
|
|
3460.0000 -137.00620 -132.30846 4.69774 2.30570 -131.45091 715.93670
|
|
3465.0000 -136.60470 -131.43236 5.17234 2.29363 -131.62760 683.80688
|
|
3470.0000 -136.05954 -131.22907 4.83047 2.26645 -132.02551 689.51880
|
|
3475.0000 -135.90086 -131.17522 4.72564 2.32998 -131.09549 711.70191
|
|
3480.0000 -136.14155 -132.16863 3.97292 2.30883 -131.40510 709.28700
|
|
3485.0000 -137.36825 -132.74691 4.62134 2.20573 -132.91419 622.27533
|
|
3490.0000 -137.90219 -132.89900 5.00319 2.18072 -133.28026 645.07682
|
|
3495.0000 -138.48616 -133.21602 5.27014 2.20541 -132.91887 669.71802
|
|
3500.0000 -137.19268 -132.45879 4.73389 2.22043 -132.69909 659.48545
|
|
FREEZING PROCESS: loop number 15 T-loop= 665.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 665.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07081 0.52307 0.15727
|
|
force_rgl> df(natom) -2.11772 1.82679 0.14426
|
|
3505.0000 -137.87250 -132.45090 5.42160 2.24042 -132.40650 679.80328
|
|
3510.0000 -137.05455 -132.77920 4.27535 2.24205 -132.38261 684.74000
|
|
3515.0000 -136.81943 -131.49395 5.32548 2.24784 -132.29782 671.55700
|
|
3520.0000 -137.13634 -132.08628 5.05005 2.25519 -132.19022 696.07303
|
|
3525.0000 -137.46351 -131.61658 5.84693 2.24003 -132.41213 652.52968
|
|
3530.0000 -137.59532 -133.08210 4.51322 2.23097 -132.54484 642.55732
|
|
3535.0000 -137.35958 -132.89935 4.46023 2.23489 -132.48743 667.10238
|
|
3540.0000 -136.65804 -132.29632 4.36173 2.17802 -133.31981 580.89773
|
|
3545.0000 -136.18757 -130.66321 5.52436 2.30968 -131.39268 700.19416
|
|
3550.0000 -136.94501 -132.25868 4.68634 2.34901 -130.81703 732.99436
|
|
3555.0000 -137.85165 -133.05050 4.80115 2.23176 -132.53324 658.90508
|
|
3560.0000 -137.89694 -131.20626 6.69068 2.29838 -131.55807 690.25001
|
|
3565.0000 -136.05840 -131.07969 4.97870 2.27823 -131.85299 690.48612
|
|
3570.0000 -138.15352 -133.72255 4.43096 2.26034 -132.11496 684.88597
|
|
3575.0000 -139.06656 -134.65444 4.41212 2.15517 -133.65431 610.38285
|
|
3580.0000 -137.42440 -132.90791 4.51649 2.21251 -132.81500 654.76407
|
|
3585.0000 -137.21673 -132.34017 4.87656 2.21609 -132.76257 643.70439
|
|
3590.0000 -136.68213 -132.68296 3.99916 2.24664 -132.31537 683.22802
|
|
3595.0000 -136.41830 -131.20135 5.21696 2.24125 -132.39436 665.19945
|
|
3600.0000 -137.78361 -133.02944 4.75417 2.27231 -131.93975 677.47419
|
|
3605.0000 -137.46420 -132.37972 5.08448 2.21225 -132.81881 636.87532
|
|
3610.0000 -137.95029 -133.88229 4.06800 2.20697 -132.89611 635.61856
|
|
3615.0000 -137.78975 -134.19989 3.58986 2.15714 -133.62545 592.25014
|
|
3620.0000 -138.80064 -134.71474 4.08590 2.08041 -134.74855 545.42541
|
|
3625.0000 -137.40185 -133.02480 4.37706 2.13348 -133.97179 565.19628
|
|
3630.0000 -136.55241 -132.08670 4.46571 2.22758 -132.59448 651.96543
|
|
3635.0000 -137.68483 -132.65724 5.02759 2.21721 -132.74623 670.18306
|
|
3640.0000 -138.35391 -133.44779 4.90612 2.18999 -133.14457 645.66783
|
|
3645.0000 -138.01606 -133.24980 4.76627 2.15989 -133.58514 624.80902
|
|
3650.0000 -137.75994 -132.17556 5.58437 2.20833 -132.87613 650.57706
|
|
3655.0000 -136.61008 -131.75580 4.85428 2.25763 -132.15461 669.26087
|
|
3660.0000 -136.46299 -131.44865 5.01434 2.26415 -132.05910 676.64299
|
|
3665.0000 -136.90222 -132.43545 4.46677 2.29891 -131.55034 690.82034
|
|
3670.0000 -137.80617 -133.53311 4.27306 2.23049 -132.55181 650.01821
|
|
3675.0000 -138.46629 -133.91761 4.54868 2.16054 -133.57567 613.96627
|
|
3680.0000 -136.90296 -132.84321 4.05976 2.15379 -133.67444 587.89348
|
|
3685.0000 -137.50647 -131.88006 5.62642 2.21214 -132.82036 677.12869
|
|
3690.0000 -137.17510 -133.65374 3.52136 2.16980 -133.44011 677.58180
|
|
3695.0000 -137.90922 -133.18319 4.72603 2.13467 -133.95432 623.01229
|
|
3700.0000 -138.03833 -133.33556 4.70277 2.17173 -133.41195 659.44510
|
|
3705.0000 -137.57772 -133.19498 4.38274 2.18287 -133.24882 620.73752
|
|
3710.0000 -136.72694 -132.46509 4.26186 2.19253 -133.10740 616.76979
|
|
3715.0000 -136.60095 -132.20554 4.39541 2.24060 -132.40387 647.83191
|
|
3720.0000 -137.65674 -133.07052 4.58622 2.22042 -132.69915 647.88836
|
|
3725.0000 -137.52749 -133.08835 4.43914 2.22142 -132.68454 633.35511
|
|
3730.0000 -137.19671 -133.55752 3.63919 2.19758 -133.03349 615.51613
|
|
3735.0000 -136.39287 -131.88652 4.50634 2.20325 -132.95060 633.05086
|
|
3740.0000 -137.04216 -131.99100 5.05116 2.28203 -131.79742 700.60437
|
|
3745.0000 -136.57247 -132.22910 4.34336 2.24591 -132.32606 677.60533
|
|
3750.0000 -137.39193 -131.41900 5.97293 2.28964 -131.68596 690.74390
|
|
FREEZING PROCESS: loop number 16 T-loop= 640.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 640.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.64438 -0.06371 1.68589
|
|
force_rgl> df(natom) 7.03905 1.52895 1.86504
|
|
3755.0000 -136.18102 -131.09756 5.08346 2.34748 -130.83937 723.27775
|
|
3760.0000 -136.99938 -133.05468 3.94470 2.26414 -132.05928 665.73591
|
|
3765.0000 -137.26042 -133.08201 4.17842 2.21523 -132.77520 612.09140
|
|
3770.0000 -137.87442 -133.60357 4.27085 2.19765 -133.03244 625.33419
|
|
3775.0000 -136.40586 -131.26930 5.13656 2.27582 -131.88836 697.55884
|
|
3780.0000 -136.34517 -131.08905 5.25612 2.31508 -131.31366 697.83926
|
|
3785.0000 -137.12854 -132.16933 4.95922 2.30535 -131.45609 709.55701
|
|
3790.0000 -136.75065 -132.14118 4.60947 2.25889 -132.13617 668.84626
|
|
3795.0000 -137.23208 -132.15853 5.07355 2.23595 -132.47195 677.86016
|
|
3800.0000 -137.78619 -133.10562 4.68057 2.20279 -132.95731 619.34566
|
|
3805.0000 -137.81861 -133.85322 3.96539 2.19736 -133.03675 620.73490
|
|
3810.0000 -137.49133 -134.00625 3.48508 2.15999 -133.58379 591.20933
|
|
3815.0000 -138.52210 -133.43798 5.08412 2.13533 -133.94473 597.60783
|
|
3820.0000 -136.95744 -133.05434 3.90310 2.17485 -133.36627 634.03423
|
|
3825.0000 -137.70911 -133.23347 4.47563 2.17173 -133.41185 615.95138
|
|
3830.0000 -137.90786 -133.52262 4.38524 2.17772 -133.32427 599.21649
|
|
3835.0000 -137.75826 -132.58923 5.16903 2.16035 -133.57849 587.52781
|
|
3840.0000 -136.91959 -131.75998 5.15961 2.29263 -131.64221 685.97280
|
|
3845.0000 -138.00750 -133.34930 4.65820 2.23164 -132.53501 669.10929
|
|
3850.0000 -138.59818 -134.53916 4.05902 2.12515 -134.09375 576.87936
|
|
3855.0000 -138.34600 -133.76560 4.58039 2.11917 -134.18120 572.24528
|
|
3860.0000 -136.53215 -131.66409 4.86806 2.20240 -132.96299 618.14090
|
|
3865.0000 -137.76125 -132.68154 5.07971 2.26167 -132.09542 694.89327
|
|
3870.0000 -137.58300 -133.03803 4.54497 2.22581 -132.62035 665.56531
|
|
3875.0000 -138.45388 -134.32696 4.12692 2.19157 -133.12149 654.86696
|
|
3880.0000 -137.97836 -133.99253 3.98584 2.10195 -134.43334 582.52212
|
|
3885.0000 -137.39430 -132.84030 4.55400 2.16986 -133.43922 620.71827
|
|
3890.0000 -138.63468 -134.24684 4.38784 2.15438 -133.66590 587.39384
|
|
3895.0000 -137.75189 -134.10369 3.64820 2.16878 -133.45512 635.89835
|
|
3900.0000 -138.59124 -134.10890 4.48234 2.15004 -133.72944 606.73135
|
|
3905.0000 -137.93772 -132.54211 5.39561 2.18432 -133.22757 620.75101
|
|
3910.0000 -137.17398 -132.70033 4.47366 2.19885 -133.01491 636.13497
|
|
3915.0000 -137.85029 -133.04366 4.80663 2.19107 -133.12885 629.89244
|
|
3920.0000 -137.79029 -133.41148 4.37881 2.16027 -133.57965 610.38913
|
|
3925.0000 -137.18501 -132.70445 4.48057 2.14750 -133.76662 608.15610
|
|
3930.0000 -138.46526 -134.10039 4.36487 2.15591 -133.64351 593.91053
|
|
3935.0000 -138.26323 -132.84662 5.41661 2.17020 -133.43425 644.68937
|
|
3940.0000 -137.69307 -133.35614 4.33693 2.13884 -133.89327 596.73250
|
|
3945.0000 -138.17616 -133.22966 4.94649 2.14860 -133.75051 593.48560
|
|
3950.0000 -137.65485 -133.77668 3.87817 2.20832 -132.87640 630.15556
|
|
3955.0000 -137.34723 -132.89319 4.45404 2.18631 -133.19845 604.25681
|
|
3960.0000 -137.84738 -132.21883 5.62854 2.23986 -132.41463 654.29564
|
|
3965.0000 -137.20011 -133.29674 3.90337 2.22806 -132.58736 666.83395
|
|
3970.0000 -137.78998 -133.66161 4.12837 2.13891 -133.89235 596.70802
|
|
3975.0000 -137.37875 -133.93891 3.43984 2.12903 -134.03695 571.43776
|
|
3980.0000 -136.84428 -131.84806 4.99622 2.25031 -132.26173 680.04269
|
|
3985.0000 -137.27136 -132.10993 5.16143 2.28955 -131.68731 697.34008
|
|
3990.0000 -138.08402 -133.07025 5.01377 2.19468 -133.07595 628.92720
|
|
3995.0000 -136.10551 -131.40524 4.70027 2.24945 -132.27431 683.72193
|
|
4000.0000 -135.32216 -130.37186 4.95030 2.36180 -130.62986 708.07225
|
|
FREEZING PROCESS: loop number 17 T-loop= 615.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 615.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.74054 0.48907 -0.64869
|
|
force_rgl> df(natom) 0.81429 -0.98509 0.06422
|
|
4005.0000 -136.61555 -131.49742 5.11813 2.32517 -131.16592 719.27568
|
|
4010.0000 -137.70445 -133.36382 4.34062 2.24769 -132.30010 686.60360
|
|
4015.0000 -138.28375 -134.93978 3.34397 2.12581 -134.08399 608.50072
|
|
4020.0000 -138.99460 -134.81834 4.17626 2.03124 -135.46822 536.62983
|
|
4025.0000 -139.28006 -134.81497 4.46509 2.10119 -134.44441 613.54288
|
|
4030.0000 -138.46010 -134.13971 4.32039 2.10377 -134.40659 581.71141
|
|
4035.0000 -138.67167 -134.85912 3.81255 2.10294 -134.41883 561.22886
|
|
4040.0000 -138.24741 -133.74316 4.50425 2.12524 -134.09242 619.55260
|
|
4045.0000 -138.71403 -134.42993 4.28410 2.10441 -134.39734 621.30793
|
|
4050.0000 -139.06127 -135.03525 4.02602 2.04578 -135.25541 577.68714
|
|
4055.0000 -139.72076 -135.48462 4.23614 2.06835 -134.92503 591.23187
|
|
4060.0000 -137.94086 -133.36114 4.57972 2.11039 -134.30980 609.61859
|
|
4065.0000 -137.88962 -133.72302 4.16660 2.16035 -133.57841 594.38809
|
|
4070.0000 -137.99709 -133.83577 4.16132 2.16144 -133.56256 581.57864
|
|
4075.0000 -136.83739 -132.18709 4.65029 2.23088 -132.54611 641.41717
|
|
4080.0000 -136.88742 -132.79616 4.09126 2.25079 -132.25463 681.16187
|
|
4085.0000 -139.18414 -134.07000 5.11413 2.13397 -133.96460 592.93197
|
|
4090.0000 -137.55563 -133.90154 3.65409 2.18583 -133.20548 630.76509
|
|
4095.0000 -136.94036 -132.29358 4.64679 2.17364 -133.38390 589.93847
|
|
4100.0000 -137.02888 -133.32052 3.70836 2.21973 -132.70928 628.49344
|
|
4105.0000 -136.54216 -132.50833 4.03383 2.19314 -133.09849 596.88971
|
|
4110.0000 -137.31113 -133.12784 4.18329 2.21107 -132.83606 601.90677
|
|
4115.0000 -136.52764 -131.24853 5.27911 2.25639 -132.17270 666.79040
|
|
4120.0000 -137.17728 -131.72942 5.44786 2.29537 -131.60213 688.52174
|
|
4125.0000 -138.10690 -133.25961 4.84728 2.21319 -132.80499 630.42870
|
|
4130.0000 -139.31030 -135.03692 4.27338 2.12299 -134.12531 588.90730
|
|
4135.0000 -138.55727 -134.31130 4.24597 2.06329 -134.99923 542.52112
|
|
4140.0000 -138.46683 -134.12308 4.34375 2.16518 -133.50781 633.95484
|
|
4145.0000 -138.18137 -133.41184 4.76952 2.13905 -133.89025 607.77226
|
|
4150.0000 -139.11656 -134.02283 5.09373 2.16721 -133.47807 644.94028
|
|
4155.0000 -139.88068 -135.33132 4.54936 2.08388 -134.69784 587.25853
|
|
4160.0000 -139.33066 -134.53596 4.79470 2.08442 -134.68994 580.74160
|
|
4165.0000 -138.63317 -134.17311 4.46005 2.08713 -134.65026 598.05453
|
|
4170.0000 -138.48839 -133.80841 4.67999 2.12738 -134.06108 668.00149
|
|
4175.0000 -138.91060 -134.24018 4.67042 2.14652 -133.78085 671.96581
|
|
4180.0000 -139.91699 -135.19311 4.72388 2.09271 -134.56859 644.20530
|
|
4185.0000 -138.86560 -134.06868 4.79693 2.09555 -134.52694 640.68697
|
|
4190.0000 -140.18969 -135.51343 4.67626 2.07163 -134.87712 626.50624
|
|
4195.0000 -139.17734 -134.84830 4.32904 2.07378 -134.84562 621.47663
|
|
4200.0000 -139.92848 -135.51321 4.41527 2.04645 -135.24561 600.68042
|
|
4205.0000 -140.19319 -135.89632 4.29687 2.03073 -135.47568 598.21276
|
|
4210.0000 -138.76006 -133.85871 4.90134 2.08541 -134.67536 641.58412
|
|
4215.0000 -139.51376 -135.21823 4.29553 2.06633 -134.95469 626.39876
|
|
4220.0000 -139.35012 -134.84725 4.50287 2.06845 -134.92368 630.30216
|
|
4225.0000 -140.11066 -135.40095 4.70971 2.02324 -135.58545 585.36868
|
|
4230.0000 -139.31908 -134.78017 4.53891 2.06253 -135.01032 605.39014
|
|
4235.0000 -140.15754 -135.14443 5.01311 2.04283 -135.29865 576.50247
|
|
4240.0000 -139.48213 -135.25849 4.22364 2.02647 -135.53806 587.24318
|
|
4245.0000 -139.99387 -135.14398 4.84989 2.05681 -135.09405 596.76384
|
|
4250.0000 -140.32433 -133.81539 6.50894 2.09629 -134.51617 646.32867
|
|
FREEZING PROCESS: loop number 18 T-loop= 590.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 590.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40886 -1.98745 -1.48645
|
|
force_rgl> df(natom) 0.46083 1.27685 -1.14920
|
|
4255.0000 -140.29767 -135.76869 4.52898 2.06325 -134.99979 609.37781
|
|
4260.0000 -139.84050 -135.51172 4.32877 2.00364 -135.87228 557.41083
|
|
4265.0000 -138.96181 -135.06294 3.89887 2.05133 -135.17417 618.77017
|
|
4270.0000 -139.77100 -135.48450 4.28650 2.04235 -135.30565 591.90735
|
|
4275.0000 -139.47121 -135.24240 4.22882 2.06030 -135.04291 615.26254
|
|
4280.0000 -138.86650 -133.83736 5.02914 2.10998 -134.31571 654.99613
|
|
4285.0000 -140.34158 -136.19041 4.15117 2.05988 -135.04906 624.73324
|
|
4290.0000 -139.85809 -135.57423 4.28386 2.04241 -135.30486 602.30601
|
|
4295.0000 -140.03646 -135.25284 4.78362 2.01816 -135.65973 579.27960
|
|
4300.0000 -138.33245 -133.82733 4.50511 2.07862 -134.77478 623.03827
|
|
4305.0000 -139.84036 -136.07994 3.76042 2.10067 -134.45196 610.30508
|
|
4310.0000 -139.94330 -135.64069 4.30260 1.98420 -136.15688 551.86319
|
|
4315.0000 -140.04523 -136.65189 3.39334 1.99549 -135.99161 565.08970
|
|
4320.0000 -140.49970 -136.03949 4.46021 1.95289 -136.61512 527.86809
|
|
4325.0000 -140.91964 -136.66131 4.25833 1.97635 -136.27168 548.28042
|
|
4330.0000 -140.49080 -136.43142 4.05938 1.98159 -136.19505 539.96880
|
|
4335.0000 -140.15351 -135.53023 4.62328 1.99613 -135.98226 565.46770
|
|
4340.0000 -139.07287 -134.50777 4.56510 2.04923 -135.20497 589.95698
|
|
4345.0000 -139.60776 -135.37251 4.23525 2.08648 -134.65979 629.78308
|
|
4350.0000 -139.05917 -134.89495 4.16421 2.05103 -135.17856 594.32024
|
|
4355.0000 -140.13363 -136.14099 3.99264 2.01026 -135.77532 568.49089
|
|
4360.0000 -140.31466 -137.02141 3.29325 1.94617 -136.71347 519.22412
|
|
4365.0000 -140.38716 -136.12263 4.26453 1.94167 -136.77931 507.45590
|
|
4370.0000 -139.31405 -136.15961 3.15443 1.99364 -136.01860 562.98555
|
|
4375.0000 -139.82775 -135.70216 4.12558 2.02381 -135.57703 589.72198
|
|
4380.0000 -140.89566 -136.43036 4.46531 1.97902 -136.23269 546.01085
|
|
4385.0000 -139.02853 -135.20508 3.82344 1.99453 -136.00563 557.49529
|
|
4390.0000 -139.02913 -135.39470 3.63443 2.04688 -135.23938 605.10013
|
|
4395.0000 -139.83986 -135.50524 4.33462 2.02378 -135.57746 577.17033
|
|
4400.0000 -140.57457 -136.52680 4.04777 2.00837 -135.80302 572.87745
|
|
4405.0000 -139.69985 -135.24937 4.45048 2.02231 -135.59902 593.26480
|
|
4410.0000 -140.16192 -135.34151 4.82041 2.04485 -135.26908 591.98357
|
|
4415.0000 -140.26497 -136.02912 4.23584 1.98910 -136.08505 565.64041
|
|
4420.0000 -140.16864 -135.50839 4.66025 2.01376 -135.72417 580.61902
|
|
4425.0000 -139.22404 -134.58877 4.63527 2.07894 -134.77007 634.46106
|
|
4430.0000 -139.66829 -135.53113 4.13716 2.05200 -135.16437 610.01222
|
|
4435.0000 -140.15453 -136.32654 3.82799 2.00930 -135.78940 583.45010
|
|
4440.0000 -139.29514 -134.88328 4.41186 1.99540 -135.99283 560.30809
|
|
4445.0000 -139.54483 -135.11813 4.42670 2.04533 -135.26210 604.83833
|
|
4450.0000 -139.57196 -135.40037 4.17159 2.03814 -135.36728 599.03431
|
|
4455.0000 -140.31291 -135.46509 4.84782 2.01078 -135.76771 574.16037
|
|
4460.0000 -139.34571 -134.91946 4.42625 2.05570 -135.11022 618.01012
|
|
4465.0000 -139.94448 -135.02226 4.92222 2.02473 -135.56354 591.88213
|
|
4470.0000 -140.93923 -136.84149 4.09774 1.97552 -136.28383 543.26817
|
|
4475.0000 -140.20548 -135.55214 4.65334 1.96501 -136.43772 539.84035
|
|
4480.0000 -140.49017 -135.50965 4.98052 2.00114 -135.90886 565.06011
|
|
4485.0000 -139.45948 -135.75366 3.70582 2.04297 -135.29665 604.81342
|
|
4490.0000 -139.97890 -135.94555 4.03335 1.97600 -136.27679 539.14282
|
|
4495.0000 -139.87232 -135.11567 4.75665 2.02633 -135.54017 592.93206
|
|
4500.0000 -139.99758 -134.88113 5.11645 2.06113 -135.03079 624.96111
|
|
FREEZING PROCESS: loop number 19 T-loop= 565.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 565.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37908 -1.16261 0.32092
|
|
force_rgl> df(natom) -3.22043 -1.07105 3.15003
|
|
4505.0000 -139.87200 -135.90209 3.96990 2.05022 -135.19053 581.67024
|
|
4510.0000 -140.05344 -136.60020 3.45324 1.94063 -136.79454 490.50883
|
|
4515.0000 -140.17671 -136.14066 4.03605 1.97455 -136.29813 534.71154
|
|
4520.0000 -139.10253 -135.49170 3.61084 2.02216 -135.60113 567.36768
|
|
4525.0000 -139.48033 -135.35306 4.12727 2.02719 -135.52752 555.79758
|
|
4530.0000 -139.76557 -136.07062 3.69496 1.98869 -136.09114 538.09923
|
|
4535.0000 -139.84732 -135.11614 4.73118 2.04463 -135.27227 577.76321
|
|
4540.0000 -139.47410 -135.69195 3.78215 2.02082 -135.62079 582.60113
|
|
4545.0000 -140.42131 -136.49165 3.92966 1.97884 -136.23526 551.28182
|
|
4550.0000 -140.82280 -136.10743 4.71537 1.96821 -136.39091 543.21318
|
|
4555.0000 -140.24641 -136.22421 4.02220 1.97955 -136.22493 545.10536
|
|
4560.0000 -140.21257 -136.34201 3.87056 1.93588 -136.86403 517.48457
|
|
4565.0000 -140.72722 -136.98173 3.74550 1.92367 -137.04277 482.17019
|
|
4570.0000 -139.77346 -135.34894 4.42452 1.97991 -136.21963 548.23505
|
|
4575.0000 -139.64222 -135.98427 3.65795 1.98723 -136.11240 557.79572
|
|
4580.0000 -140.65094 -137.47978 3.17115 1.95243 -136.62181 522.71720
|
|
4585.0000 -140.52137 -136.48898 4.03239 1.94606 -136.71507 528.60598
|
|
4590.0000 -141.04668 -137.03152 4.01515 1.96769 -136.39844 527.01870
|
|
4595.0000 -139.89015 -136.00248 3.88767 1.95634 -136.56463 520.03029
|
|
4600.0000 -140.15087 -135.92814 4.22273 1.98230 -136.18464 553.00584
|
|
4605.0000 -139.74229 -135.69494 4.04735 2.02485 -135.56185 597.59457
|
|
4610.0000 -139.15383 -135.74901 3.40481 2.00146 -135.90412 564.89651
|
|
4615.0000 -139.23110 -135.25440 3.97669 2.03105 -135.47112 551.79227
|
|
4620.0000 -139.37275 -134.97975 4.39300 2.07293 -134.85806 588.59869
|
|
4625.0000 -138.80073 -135.01090 3.78982 2.12289 -134.12684 613.78276
|
|
4630.0000 -138.48818 -134.75429 3.73389 2.08532 -134.67670 564.54703
|
|
4635.0000 -137.94396 -134.11028 3.83368 2.11169 -134.29072 542.84170
|
|
4640.0000 -138.22916 -133.57442 4.65475 2.12165 -134.14501 575.91803
|
|
4645.0000 -139.21294 -135.17697 4.03597 2.12063 -134.15989 570.34530
|
|
4650.0000 -138.76210 -133.61978 5.14232 2.10827 -134.34071 556.68149
|
|
4655.0000 -138.59595 -134.45631 4.13964 2.12079 -134.15754 587.81779
|
|
4660.0000 -137.87756 -134.17155 3.70601 2.09594 -134.52121 565.46512
|
|
4665.0000 -137.96400 -133.24682 4.71718 2.15388 -133.67320 604.02162
|
|
4670.0000 -137.85514 -133.98345 3.87169 2.15252 -133.69308 610.86122
|
|
4675.0000 -138.64520 -134.69526 3.94994 2.09651 -134.51289 553.44554
|
|
4680.0000 -139.41528 -135.31883 4.09645 2.09431 -134.54515 558.55938
|
|
4685.0000 -138.83346 -135.63148 3.20198 2.00825 -135.80479 478.02243
|
|
4690.0000 -138.85380 -135.38746 3.46634 2.03436 -135.42260 522.78531
|
|
4695.0000 -139.15709 -135.08068 4.07641 2.05104 -135.17853 540.34355
|
|
4700.0000 -138.93580 -135.13964 3.79616 2.08108 -134.73875 534.99005
|
|
4705.0000 -138.61661 -134.07440 4.54221 2.05467 -135.12531 539.29655
|
|
4710.0000 -137.51994 -133.21219 4.30775 2.15721 -133.62437 609.28259
|
|
4715.0000 -137.62919 -132.20831 5.42088 2.19853 -133.01962 650.40184
|
|
4720.0000 -137.74626 -132.88865 4.85760 2.21712 -132.74751 640.89215
|
|
4725.0000 -138.56394 -134.68051 3.88344 2.13726 -133.91641 604.94498
|
|
4730.0000 -138.04266 -134.69566 3.34700 2.06226 -135.01431 524.65873
|
|
4735.0000 -137.67554 -133.77677 3.89878 2.12184 -134.14214 586.27184
|
|
4740.0000 -138.66677 -134.03669 4.63007 2.11940 -134.17785 555.01753
|
|
4745.0000 -137.13119 -132.90103 4.23016 2.17306 -133.39237 584.39798
|
|
4750.0000 -138.70319 -134.13439 4.56880 2.16808 -133.46529 611.58175
|
|
FREEZING PROCESS: loop number 20 T-loop= 540.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 540.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.10236 -0.40392 0.41316
|
|
force_rgl> df(natom) 2.01312 -0.06217 1.20449
|
|
4755.0000 -138.18592 -134.56312 3.62280 2.09358 -134.55582 544.06135
|
|
4760.0000 -138.07964 -134.06487 4.01478 2.10458 -134.39473 541.28473
|
|
4765.0000 -139.09640 -135.27685 3.81955 2.07475 -134.83146 507.02441
|
|
4770.0000 -139.44940 -134.64809 4.80130 2.05856 -135.06839 512.38690
|
|
4775.0000 -140.28429 -135.90604 4.37825 2.04764 -135.22824 513.50761
|
|
4780.0000 -138.35872 -133.37075 4.98797 2.06743 -134.93863 532.52641
|
|
4785.0000 -138.17245 -133.84366 4.32878 2.14291 -133.83368 594.65872
|
|
4790.0000 -138.11612 -134.61906 3.49706 2.11503 -134.24182 576.28183
|
|
4795.0000 -138.25542 -134.36974 3.88568 2.11409 -134.25563 556.88780
|
|
4800.0000 -138.03858 -134.11505 3.92353 2.13280 -133.98176 581.25340
|
|
4805.0000 -139.11374 -134.93759 4.17615 2.10905 -134.32937 554.57784
|
|
4810.0000 -138.66517 -134.22662 4.43854 2.07954 -134.76131 571.80651
|
|
4815.0000 -139.10722 -134.65447 4.45275 2.08587 -134.66867 524.64255
|
|
4820.0000 -139.00654 -134.50311 4.50343 2.07635 -134.80807 550.56197
|
|
4825.0000 -138.16246 -134.11575 4.04671 2.12463 -134.10136 591.55159
|
|
4830.0000 -138.43721 -134.39466 4.04255 2.11633 -134.22280 559.06412
|
|
4835.0000 -138.91893 -135.36550 3.55343 2.05699 -135.09137 514.69453
|
|
4840.0000 -139.43314 -136.08702 3.34611 2.01639 -135.68568 488.03227
|
|
4845.0000 -138.53176 -135.05368 3.47808 2.04974 -135.19745 520.91458
|
|
4850.0000 -139.21806 -135.06156 4.15650 2.06053 -135.03963 536.27216
|
|
4855.0000 -138.53244 -134.03143 4.50102 2.08274 -134.71440 546.20532
|
|
4860.0000 -138.68956 -133.76672 4.92284 2.13066 -134.01311 591.28432
|
|
4865.0000 -137.85173 -133.66829 4.18344 2.17057 -133.42894 619.91780
|
|
4870.0000 -137.94340 -133.53759 4.40581 2.18341 -133.24092 596.91321
|
|
4875.0000 -137.61161 -133.34911 4.26249 2.13570 -133.93925 564.12117
|
|
4880.0000 -138.87750 -134.40980 4.46770 2.11725 -134.20934 570.62808
|
|
4885.0000 -138.69944 -134.30459 4.39485 2.10885 -134.33222 562.15039
|
|
4890.0000 -138.04581 -133.45601 4.58979 2.11816 -134.19597 566.30760
|
|
4895.0000 -136.93570 -133.39149 3.54420 2.17356 -133.38516 630.14119
|
|
4900.0000 -139.18704 -134.69456 4.49248 2.17031 -133.43271 611.39657
|
|
4905.0000 -137.75475 -133.68992 4.06483 2.11928 -134.17963 591.03053
|
|
4910.0000 -138.46033 -134.01465 4.44568 2.13361 -133.96980 597.85897
|
|
4915.0000 -138.73392 -134.92086 3.81306 2.06501 -134.97404 542.74934
|
|
4920.0000 -138.96244 -135.01662 3.94582 2.08088 -134.74166 546.86148
|
|
4925.0000 -139.03184 -135.21359 3.81825 2.04328 -135.29213 507.12593
|
|
4930.0000 -138.92492 -135.55296 3.37195 2.06308 -135.00224 495.78697
|
|
4935.0000 -139.31398 -135.13850 4.17547 2.01743 -135.67040 478.67467
|
|
4940.0000 -138.86119 -134.89173 3.96946 2.04886 -135.21037 512.91851
|
|
4945.0000 -137.99466 -134.41227 3.58239 2.13303 -133.97838 566.49638
|
|
4950.0000 -137.59077 -133.90438 3.68639 2.12903 -134.03686 550.15591
|
|
4955.0000 -137.93513 -133.33282 4.60231 2.16579 -133.49889 575.69064
|
|
4960.0000 -137.53757 -133.53169 4.00588 2.14568 -133.79322 582.01171
|
|
4965.0000 -138.86054 -135.12339 3.73715 2.15768 -133.61752 601.23382
|
|
4970.0000 -138.27587 -134.73140 3.54447 2.06349 -134.99627 526.02015
|
|
4975.0000 -138.19226 -134.17036 4.02190 2.11926 -134.17995 534.64861
|
|
4980.0000 -138.81480 -135.33145 3.48335 2.06435 -134.98364 518.78005
|
|
4985.0000 -138.67504 -133.90244 4.77259 2.09677 -134.50904 552.81664
|
|
4990.0000 -139.16711 -135.13008 4.03703 2.10510 -134.38718 558.74118
|
|
4995.0000 -138.68529 -134.69782 3.98747 2.05757 -135.08293 539.32534
|
|
5000.0000 -139.41917 -135.28093 4.13824 2.05537 -135.11502 538.61329
|
|
FREEZING PROCESS: loop number 21 T-loop= 515.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 515.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.30829 4.11513 1.75046
|
|
force_rgl> df(natom) 0.91577 1.18468 1.42185
|
|
5005.0000 -139.10825 -135.33715 3.77110 2.04223 -135.30740 530.68845
|
|
5010.0000 -138.99385 -135.53728 3.45657 2.07103 -134.88588 537.20325
|
|
5015.0000 -138.94210 -135.17655 3.76555 2.05892 -135.06318 517.51641
|
|
5020.0000 -139.47848 -135.63657 3.84191 2.02417 -135.57171 485.26801
|
|
5025.0000 -139.22068 -135.29161 3.92907 2.07827 -134.77987 521.50213
|
|
5030.0000 -138.73462 -135.01811 3.71651 2.06160 -135.02383 537.29415
|
|
5035.0000 -138.71434 -135.08654 3.62781 2.09121 -134.59055 542.87521
|
|
5040.0000 -138.65503 -134.97995 3.67508 2.05107 -135.17810 507.66851
|
|
5045.0000 -139.37434 -135.00829 4.36606 2.07023 -134.89758 515.40176
|
|
5050.0000 -139.49930 -135.88149 3.61782 2.03512 -135.41155 528.12811
|
|
5055.0000 -139.25326 -135.35960 3.89366 2.01964 -135.63802 522.27062
|
|
5060.0000 -139.56374 -136.33412 3.22963 2.01421 -135.71750 530.58813
|
|
5065.0000 -140.45280 -136.56535 3.88744 1.96234 -136.47685 482.17112
|
|
5070.0000 -139.61468 -136.01569 3.59899 1.98897 -136.08696 509.83902
|
|
5075.0000 -139.08971 -135.82281 3.26690 2.01131 -135.76000 513.57163
|
|
5080.0000 -140.16959 -136.30549 3.86411 1.97363 -136.31148 495.85190
|
|
5085.0000 -140.62541 -136.98502 3.64039 1.93639 -136.85668 459.83182
|
|
5090.0000 -140.13488 -136.70870 3.42618 1.92384 -137.04026 442.12391
|
|
5095.0000 -138.98617 -134.46514 4.52104 2.02186 -135.60561 512.08483
|
|
5100.0000 -138.69551 -134.81774 3.87777 2.07431 -134.83784 540.68339
|
|
5105.0000 -138.37571 -134.18613 4.18958 2.06624 -134.95600 514.64766
|
|
5110.0000 -138.42915 -135.26515 3.16401 2.08611 -134.66513 536.85856
|
|
5115.0000 -139.30071 -136.24811 3.05260 2.02333 -135.58410 486.06718
|
|
5120.0000 -139.28894 -135.59634 3.69261 1.99924 -135.93668 470.46236
|
|
5125.0000 -139.44666 -135.43827 4.00839 2.03072 -135.47592 500.57860
|
|
5130.0000 -139.18024 -135.31417 3.86607 2.02067 -135.62295 488.17130
|
|
5135.0000 -139.50947 -135.91737 3.59210 2.03434 -135.42294 515.60540
|
|
5140.0000 -139.22859 -135.82635 3.40224 2.01445 -135.71406 507.29310
|
|
5145.0000 -139.86857 -135.82461 4.04396 1.98408 -136.15858 458.80260
|
|
5150.0000 -138.83917 -134.96427 3.87491 2.00599 -135.83790 482.35212
|
|
5155.0000 -138.96997 -134.73929 4.23068 2.06028 -135.04320 511.03064
|
|
5160.0000 -138.77389 -134.57572 4.19818 2.09835 -134.48591 558.30309
|
|
5165.0000 -138.85532 -135.13888 3.71644 2.08840 -134.63156 518.99620
|
|
5170.0000 -138.65553 -134.34927 4.30625 2.06855 -134.92221 551.50929
|
|
5175.0000 -139.09368 -135.06451 4.02916 2.07095 -134.88710 592.55534
|
|
5180.0000 -139.81484 -136.10329 3.71155 2.04853 -135.21527 583.05626
|
|
5185.0000 -140.16726 -136.09212 4.07514 1.96063 -136.50179 497.84650
|
|
5190.0000 -139.68232 -135.49850 4.18382 2.04067 -135.33019 562.46480
|
|
5195.0000 -141.01277 -137.12185 3.89092 2.01050 -135.77191 552.68926
|
|
5200.0000 -140.28723 -136.74082 3.54641 1.94070 -136.79353 483.56235
|
|
5205.0000 -139.33537 -135.16675 4.16862 2.01150 -135.75723 540.80581
|
|
5210.0000 -138.72756 -134.97901 3.74856 2.06361 -134.99443 548.44373
|
|
5215.0000 -139.38340 -135.58956 3.79384 2.02957 -135.49280 509.71849
|
|
5220.0000 -139.00653 -134.70513 4.30140 2.07066 -134.89130 545.40562
|
|
5225.0000 -139.95205 -136.11945 3.83260 2.01402 -135.72039 513.84427
|
|
5230.0000 -139.13576 -135.60094 3.53481 2.02390 -135.57577 503.24795
|
|
5235.0000 -138.33281 -135.09324 3.23957 2.03932 -135.35001 522.03226
|
|
5240.0000 -138.52031 -134.67001 3.85030 2.07579 -134.81627 561.21091
|
|
5245.0000 -139.06231 -135.35809 3.70422 2.07729 -134.79419 524.90971
|
|
5250.0000 -138.56755 -135.32112 3.24642 2.04678 -135.24080 508.44223
|
|
FREEZING PROCESS: loop number 22 T-loop= 490.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 490.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.11269 -0.58464 1.87693
|
|
force_rgl> df(natom) -0.83386 0.16000 -1.16668
|
|
5255.0000 -139.99993 -136.23824 3.76169 1.98736 -136.11063 458.74641
|
|
5260.0000 -139.67308 -136.10690 3.56618 1.99003 -136.07151 473.35944
|
|
5265.0000 -139.41321 -135.72972 3.68349 2.00259 -135.88772 470.28894
|
|
5270.0000 -139.07933 -135.28644 3.79289 2.00976 -135.78268 486.79863
|
|
5275.0000 -139.77251 -136.03283 3.73969 1.98916 -136.08420 494.27501
|
|
5280.0000 -139.07402 -135.17082 3.90321 2.04446 -135.27475 527.22336
|
|
5285.0000 -139.39119 -135.28135 4.10984 2.03768 -135.37409 515.91352
|
|
5290.0000 -138.96600 -135.04617 3.91982 2.04168 -135.31547 524.73955
|
|
5295.0000 -139.63861 -136.05331 3.58531 2.01455 -135.71258 494.18579
|
|
5300.0000 -140.52459 -137.05558 3.46901 1.98546 -136.13845 478.33614
|
|
5305.0000 -139.70470 -136.04135 3.66335 1.95914 -136.52361 437.82901
|
|
5310.0000 -138.84866 -135.38709 3.46156 2.03329 -135.43828 515.17355
|
|
5315.0000 -139.56939 -135.27007 4.29932 2.04665 -135.24274 522.14022
|
|
5320.0000 -140.06178 -136.05316 4.00862 2.01494 -135.70684 502.03561
|
|
5325.0000 -140.36167 -136.82095 3.54073 1.95735 -136.54986 453.77730
|
|
5330.0000 -139.42388 -135.98062 3.44327 1.95761 -136.54595 467.22119
|
|
5335.0000 -139.53244 -136.43510 3.09734 1.99204 -136.04211 497.06147
|
|
5340.0000 -139.70899 -135.87611 3.83288 1.99246 -136.03591 500.40291
|
|
5345.0000 -138.98894 -135.45039 3.53854 2.03313 -135.44067 525.66755
|
|
5350.0000 -138.47252 -135.26100 3.21152 2.03503 -135.41281 512.60200
|
|
5355.0000 -139.36412 -135.61987 3.74425 2.01808 -135.66089 486.79731
|
|
5360.0000 -138.99214 -135.80263 3.18951 2.01197 -135.75038 497.30773
|
|
5365.0000 -139.34366 -135.23017 4.11349 2.03901 -135.35452 499.11446
|
|
5370.0000 -138.89480 -134.47631 4.41849 2.08445 -134.68940 525.95710
|
|
5375.0000 -139.09903 -135.41640 3.68263 2.05804 -135.07601 521.36940
|
|
5380.0000 -139.00533 -135.68991 3.31541 2.04433 -135.27662 512.60648
|
|
5385.0000 -138.16080 -135.16348 2.99732 2.05666 -135.09623 530.88506
|
|
5390.0000 -138.64690 -134.75171 3.89519 2.03698 -135.38425 514.22026
|
|
5395.0000 -138.74845 -135.48442 3.26403 2.05161 -135.17009 514.30901
|
|
5400.0000 -139.21586 -135.73314 3.48273 2.01506 -135.70507 512.40034
|
|
5405.0000 -139.81453 -136.30021 3.51432 1.96419 -136.44975 478.71153
|
|
5410.0000 -139.27274 -135.57968 3.69305 1.99294 -136.02895 505.12512
|
|
5415.0000 -139.93393 -135.77654 4.15739 2.01099 -135.76471 498.67537
|
|
5420.0000 -138.50299 -134.89156 3.61143 2.04392 -135.28272 533.01906
|
|
5425.0000 -138.85787 -135.12501 3.73286 2.07100 -134.88637 545.60401
|
|
5430.0000 -138.59654 -135.12860 3.46794 2.04059 -135.33141 492.65089
|
|
5435.0000 -139.46624 -136.14083 3.32540 2.03244 -135.45079 491.87252
|
|
5440.0000 -139.60890 -135.51312 4.09578 1.97569 -136.28132 468.55658
|
|
5445.0000 -139.36560 -136.50231 2.86329 2.01297 -135.73574 474.82999
|
|
5450.0000 -138.83485 -135.28973 3.54512 1.98871 -136.09082 463.15997
|
|
5455.0000 -138.83723 -135.27594 3.56129 2.04154 -135.31749 517.39798
|
|
5460.0000 -138.68808 -135.21257 3.47550 2.05869 -135.06647 511.78157
|
|
5465.0000 -139.42414 -135.73853 3.68561 2.04848 -135.21598 519.77113
|
|
5470.0000 -139.37465 -135.96090 3.41375 2.00465 -135.85749 483.76023
|
|
5475.0000 -138.93511 -135.01456 3.92055 2.06759 -134.93624 548.45933
|
|
5480.0000 -140.22544 -136.56403 3.66141 2.02090 -135.61961 518.68643
|
|
5485.0000 -140.43794 -136.72175 3.71619 1.94048 -136.79678 453.67837
|
|
5490.0000 -140.16920 -136.91153 3.25767 1.91927 -137.10728 443.32306
|
|
5495.0000 -139.60761 -136.18253 3.42508 1.94917 -136.66960 485.03009
|
|
5500.0000 -139.46006 -135.35142 4.10864 2.00974 -135.78298 517.06214
|
|
FREEZING PROCESS: loop number 23 T-loop= 465.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 465.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.90658 0.18522 -0.05883
|
|
force_rgl> df(natom) 2.63412 -0.66372 4.52221
|
|
5505.0000 -140.06181 -136.20387 3.85794 2.01587 -135.69321 536.18599
|
|
5510.0000 -139.44891 -135.83734 3.61157 1.99333 -136.02313 522.49993
|
|
5515.0000 -140.38704 -137.53493 2.85210 1.92941 -136.95880 476.67754
|
|
5520.0000 -140.43898 -137.82353 2.61545 1.88960 -137.54152 440.00246
|
|
5525.0000 -140.16590 -136.56533 3.60057 1.90746 -137.28010 448.56970
|
|
5530.0000 -140.33329 -137.16251 3.17077 1.95012 -136.65572 494.93296
|
|
5535.0000 -140.49614 -137.10352 3.39263 1.92814 -136.97741 469.86290
|
|
5540.0000 -140.30682 -137.15658 3.15024 1.91467 -137.17451 461.06921
|
|
5545.0000 -140.63456 -136.62660 4.00795 1.94452 -136.73758 483.88028
|
|
5550.0000 -140.68203 -137.43367 3.24836 1.92185 -137.06944 461.87437
|
|
5555.0000 -140.71156 -137.33687 3.37469 1.90292 -137.34651 442.79965
|
|
5560.0000 -140.38846 -136.99766 3.39080 1.89512 -137.46070 441.64624
|
|
5565.0000 -140.79673 -137.64813 3.14861 1.88600 -137.59420 441.69660
|
|
5570.0000 -141.05453 -137.35856 3.69597 1.87264 -137.78982 429.64617
|
|
5575.0000 -139.89642 -136.68073 3.21569 1.93244 -136.91443 475.55110
|
|
5580.0000 -140.42632 -137.56863 2.85769 1.89805 -137.41785 436.13581
|
|
5585.0000 -140.83739 -137.59767 3.23972 1.89893 -137.40493 453.56421
|
|
5590.0000 -140.67052 -137.22264 3.44788 1.90349 -137.33817 466.58190
|
|
5595.0000 -140.78339 -137.77183 3.01155 1.90911 -137.25595 459.23757
|
|
5600.0000 -141.12965 -138.33904 2.79062 1.88274 -137.64190 436.55031
|
|
5605.0000 -141.04001 -137.58489 3.45512 1.85619 -138.03052 414.16734
|
|
5610.0000 -141.07906 -137.35246 3.72660 1.90273 -137.34926 457.09396
|
|
5615.0000 -140.74391 -137.50996 3.23395 1.90772 -137.27629 471.34868
|
|
5620.0000 -140.29338 -137.15057 3.14281 1.90630 -137.29713 455.89655
|
|
5625.0000 -140.54352 -137.34627 3.19725 1.91038 -137.23734 460.84497
|
|
5630.0000 -139.60972 -136.17402 3.43570 1.91704 -137.13987 457.43723
|
|
5635.0000 -139.60580 -136.23259 3.37321 1.97158 -136.34157 501.46637
|
|
5640.0000 -140.22657 -137.24583 2.98074 1.92749 -136.98683 477.09210
|
|
5645.0000 -140.59011 -137.74587 2.84424 1.89869 -137.40849 457.35995
|
|
5650.0000 -140.85315 -137.94955 2.90360 1.87746 -137.71925 466.56916
|
|
5655.0000 -140.90342 -137.49963 3.40379 1.87087 -137.81560 454.96584
|
|
5660.0000 -141.58888 -137.89542 3.69346 1.87749 -137.71869 465.50460
|
|
5665.0000 -140.89606 -137.71423 3.18183 1.85767 -138.00884 439.68183
|
|
5670.0000 -141.04651 -137.49195 3.55456 1.87255 -137.79107 454.70300
|
|
5675.0000 -140.75181 -137.51453 3.23727 1.87822 -137.70802 460.37740
|
|
5680.0000 -141.10096 -138.21316 2.88780 1.84904 -138.13526 429.00862
|
|
5685.0000 -140.60930 -137.28481 3.32449 1.84828 -138.14628 426.92012
|
|
5690.0000 -140.84713 -137.52446 3.32267 1.88102 -137.66712 465.16102
|
|
5695.0000 -140.61164 -137.50405 3.10759 1.89114 -137.51897 466.91589
|
|
5700.0000 -140.69389 -137.49670 3.19719 1.87500 -137.75525 455.96041
|
|
5705.0000 -141.48692 -138.21005 3.27687 1.87437 -137.76448 460.81267
|
|
5710.0000 -140.35924 -136.82040 3.53883 1.90454 -137.32280 474.89964
|
|
5715.0000 -140.45574 -137.52163 2.93411 1.90327 -137.34142 483.12478
|
|
5720.0000 -141.39425 -138.11734 3.27691 1.88701 -137.57937 467.23662
|
|
5725.0000 -140.92836 -138.16005 2.76831 1.82985 -138.41607 411.34190
|
|
5730.0000 -141.06381 -137.65534 3.40846 1.85585 -138.03558 449.98546
|
|
5735.0000 -140.96386 -137.93431 3.02955 1.86442 -137.91004 452.44672
|
|
5740.0000 -140.60903 -137.32884 3.28019 1.88946 -137.54351 472.52337
|
|
5745.0000 -141.13880 -136.94144 4.19735 1.91922 -137.10801 496.16953
|
|
5750.0000 -140.67981 -137.81191 2.86790 1.89349 -137.48450 474.90189
|
|
FREEZING PROCESS: loop number 24 T-loop= 440.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 440.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92861 2.31111 -0.35049
|
|
force_rgl> df(natom) -1.80897 2.25274 -0.60208
|
|
5755.0000 -140.81064 -137.67185 3.13879 1.87298 -137.78470 454.93257
|
|
5760.0000 -141.38654 -138.57932 2.80722 1.84078 -138.25613 429.30112
|
|
5765.0000 -141.20379 -138.07045 3.13335 1.86081 -137.96289 447.72112
|
|
5770.0000 -141.81795 -138.07523 3.74272 1.87812 -137.70950 466.29355
|
|
5775.0000 -140.15833 -136.82275 3.33558 1.89326 -137.48800 468.41663
|
|
5780.0000 -140.76776 -137.33080 3.43697 1.91144 -137.22179 482.71830
|
|
5785.0000 -140.74252 -137.27538 3.46714 1.89950 -137.39664 476.49043
|
|
5790.0000 -141.47839 -138.01522 3.46317 1.86005 -137.97398 441.04635
|
|
5795.0000 -141.45950 -138.66802 2.79149 1.83929 -138.27787 421.53047
|
|
5800.0000 -141.52413 -138.47915 3.04498 1.80127 -138.83438 384.98896
|
|
5805.0000 -140.92459 -138.10292 2.82167 1.84524 -138.19084 429.04033
|
|
5810.0000 -141.19412 -138.32799 2.86613 1.84851 -138.14288 424.20899
|
|
5815.0000 -141.48208 -138.38550 3.09659 1.82934 -138.42348 409.36518
|
|
5820.0000 -140.61383 -137.31708 3.29675 1.87127 -137.80981 445.17582
|
|
5825.0000 -140.90486 -137.90599 2.99887 1.89455 -137.46899 475.07764
|
|
5830.0000 -141.42385 -138.63313 2.79072 1.83626 -138.32232 420.81186
|
|
5835.0000 -141.28278 -137.90919 3.37359 1.83573 -138.33006 421.03873
|
|
5840.0000 -140.71843 -137.48486 3.23358 1.86403 -137.91585 454.74923
|
|
5845.0000 -140.97054 -137.76334 3.20720 1.88413 -137.62164 471.07722
|
|
5850.0000 -141.65167 -138.28476 3.36691 1.86827 -137.85372 453.26712
|
|
5855.0000 -140.96095 -137.96985 2.99110 1.83525 -138.33704 418.63804
|
|
5860.0000 -141.19703 -138.11246 3.08457 1.84672 -138.16913 429.41106
|
|
5865.0000 -140.80800 -137.55076 3.25724 1.86743 -137.86601 447.68356
|
|
5870.0000 -141.58304 -138.01853 3.56451 1.86867 -137.84788 455.12716
|
|
5875.0000 -141.15036 -137.62467 3.52569 1.87655 -137.73256 464.93931
|
|
5880.0000 -140.93631 -138.31745 2.61886 1.85230 -138.08741 443.02837
|
|
5885.0000 -141.17542 -137.81154 3.36388 1.87107 -137.81272 456.17551
|
|
5890.0000 -141.17694 -138.03616 3.14078 1.83495 -138.34148 425.59241
|
|
5895.0000 -140.31423 -137.29991 3.01431 1.87739 -137.72016 460.01044
|
|
5900.0000 -141.14138 -137.50792 3.63346 1.89885 -137.40610 473.48946
|
|
5905.0000 -141.30065 -138.13274 3.16791 1.86893 -137.84408 451.98532
|
|
5910.0000 -140.15020 -136.63226 3.51793 1.90310 -137.34384 471.57549
|
|
5915.0000 -141.18657 -138.34944 2.83714 1.89855 -137.41048 475.88731
|
|
5920.0000 -140.60894 -137.79344 2.81550 1.85493 -138.04892 435.20703
|
|
5925.0000 -140.68430 -137.32059 3.36371 1.89412 -137.47529 477.96946
|
|
5930.0000 -140.87444 -138.31961 2.55483 1.86640 -137.88110 450.55598
|
|
5935.0000 -140.19576 -137.34550 2.85027 1.87645 -137.73393 453.48817
|
|
5940.0000 -140.86339 -137.15236 3.71103 1.91688 -137.14226 498.60844
|
|
5945.0000 -141.09428 -138.19955 2.89473 1.87986 -137.68401 461.86188
|
|
5950.0000 -141.07420 -138.14694 2.92726 1.85695 -138.01946 435.38891
|
|
5955.0000 -141.62293 -138.91889 2.70404 1.81830 -138.58513 408.13830
|
|
5960.0000 -141.37522 -138.40439 2.97083 1.82211 -138.52934 408.40814
|
|
5965.0000 -141.54893 -138.74236 2.80657 1.83249 -138.37739 414.43791
|
|
5970.0000 -141.29371 -138.08897 3.20475 1.83505 -138.33998 418.53917
|
|
5975.0000 -140.93299 -137.96462 2.96838 1.85192 -138.09297 426.21921
|
|
5980.0000 -141.54039 -137.90697 3.63342 1.87359 -137.77591 450.87471
|
|
5985.0000 -141.81156 -138.34363 3.46793 1.83759 -138.30278 427.24358
|
|
5990.0000 -141.45970 -137.67876 3.78094 1.85291 -138.07849 442.34488
|
|
5995.0000 -141.60248 -138.54278 3.05969 1.85680 -138.02162 444.08902
|
|
6000.0000 -141.37205 -138.28916 3.08289 1.82785 -138.44532 415.30186
|
|
FREEZING PROCESS: loop number 25 T-loop= 415.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 415.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.02512 2.47369 1.60666
|
|
force_rgl> df(natom) 1.79000 -0.86528 -0.05475
|
|
6005.0000 -140.86614 -138.04744 2.81870 1.83691 -138.31278 418.50703
|
|
6010.0000 -141.80539 -138.55025 3.25513 1.83977 -138.27081 420.73590
|
|
6015.0000 -141.43290 -138.62248 2.81042 1.83195 -138.38534 419.14556
|
|
6020.0000 -141.50435 -138.62390 2.88045 1.81928 -138.57085 404.02401
|
|
6025.0000 -141.39581 -138.34341 3.05240 1.82762 -138.44871 414.96828
|
|
6030.0000 -141.34124 -138.56236 2.77888 1.81537 -138.62809 399.74104
|
|
6035.0000 -141.55151 -138.46194 3.08957 1.83645 -138.31944 418.21344
|
|
6040.0000 -141.45923 -138.55074 2.90849 1.81214 -138.67535 402.40001
|
|
6045.0000 -141.52473 -138.39999 3.12475 1.83248 -138.37759 425.01945
|
|
6050.0000 -141.78160 -138.60791 3.17368 1.80640 -138.75933 388.19639
|
|
6055.0000 -141.60707 -138.65398 2.95309 1.81403 -138.64767 402.40663
|
|
6060.0000 -141.35805 -138.58392 2.77413 1.81659 -138.61021 400.42227
|
|
6065.0000 -141.76432 -139.37844 2.38588 1.78577 -139.06135 372.29639
|
|
6070.0000 -141.32083 -138.73173 2.58910 1.79335 -138.95030 382.05438
|
|
6075.0000 -141.14851 -138.04563 3.10287 1.85631 -138.02873 436.59526
|
|
6080.0000 -141.46828 -138.66526 2.80301 1.80651 -138.75776 391.39169
|
|
6085.0000 -141.87821 -139.23360 2.64461 1.80150 -138.83099 388.15686
|
|
6090.0000 -142.06483 -139.41496 2.64987 1.82343 -138.50998 407.61565
|
|
6095.0000 -141.33591 -138.72175 2.61416 1.79252 -138.96250 382.00983
|
|
6100.0000 -141.42716 -138.73646 2.69070 1.80125 -138.83465 384.65643
|
|
6105.0000 -141.07248 -137.88072 3.19176 1.82618 -138.46983 419.15675
|
|
6110.0000 -141.52836 -138.27247 3.25588 1.85810 -138.00259 443.92044
|
|
6115.0000 -141.62035 -138.25010 3.37025 1.83985 -138.26969 422.61571
|
|
6120.0000 -140.81979 -138.14350 2.67630 1.84351 -138.21613 428.50114
|
|
6125.0000 -141.07203 -138.13816 2.93387 1.84421 -138.20596 430.97003
|
|
6130.0000 -141.40480 -138.43313 2.97168 1.85467 -138.05277 443.57872
|
|
6135.0000 -141.94712 -138.75320 3.19392 1.80273 -138.81309 401.82904
|
|
6140.0000 -141.05643 -138.62424 2.43219 1.81635 -138.61371 411.16912
|
|
6145.0000 -142.05278 -138.84571 3.20707 1.80237 -138.81832 384.28721
|
|
6150.0000 -141.69215 -138.89454 2.79761 1.77851 -139.16750 368.15263
|
|
6155.0000 -141.80629 -138.97089 2.83539 1.79900 -138.86767 391.05738
|
|
6160.0000 -141.91624 -138.80496 3.11128 1.78859 -139.02000 382.63081
|
|
6165.0000 -141.82206 -139.27626 2.54580 1.78865 -139.01920 377.81128
|
|
6170.0000 -141.04106 -137.73593 3.30513 1.83678 -138.31464 428.11110
|
|
6175.0000 -140.68244 -137.17185 3.51059 1.90010 -137.38780 481.59941
|
|
6180.0000 -141.16181 -137.88395 3.27785 1.88607 -137.59318 469.41429
|
|
6185.0000 -141.16000 -138.24801 2.91199 1.84112 -138.25109 434.29533
|
|
6190.0000 -141.14488 -137.64368 3.50120 1.84957 -138.12745 441.96968
|
|
6195.0000 -141.37165 -138.14910 3.22255 1.87734 -137.72099 457.91977
|
|
6200.0000 -141.17320 -138.07350 3.09970 1.83601 -138.32593 421.04525
|
|
6205.0000 -141.96469 -138.71872 3.24597 1.83241 -138.37857 424.86671
|
|
6210.0000 -141.14014 -138.44683 2.69331 1.80737 -138.74508 391.69774
|
|
6215.0000 -141.55396 -138.64042 2.91354 1.82496 -138.48763 414.57603
|
|
6220.0000 -141.49248 -138.35455 3.13793 1.83488 -138.34242 417.24683
|
|
6225.0000 -141.20989 -138.47212 2.73777 1.82501 -138.48692 412.49460
|
|
6230.0000 -141.93491 -138.39460 3.54030 1.81706 -138.60324 403.43390
|
|
6235.0000 -141.87950 -138.50612 3.37338 1.83794 -138.29765 422.22791
|
|
6240.0000 -141.35816 -137.98843 3.36973 1.86189 -137.94717 443.38328
|
|
6245.0000 -141.64849 -138.81678 2.83171 1.83561 -138.33182 420.93261
|
|
6250.0000 -141.84875 -139.14398 2.70478 1.79599 -138.91163 382.73827
|
|
FREEZING PROCESS: loop number 26 T-loop= 390.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 390.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.11257 -0.24968 0.17776
|
|
force_rgl> df(natom) -0.52007 -0.10612 -2.06910
|
|
6255.0000 -142.06531 -139.46567 2.59964 1.75184 -139.55796 339.78308
|
|
6260.0000 -141.83765 -138.83972 2.99793 1.79806 -138.88132 384.60517
|
|
6265.0000 -141.47811 -138.24656 3.23155 1.80400 -138.79448 387.91194
|
|
6270.0000 -141.93479 -139.23088 2.70391 1.81228 -138.67332 399.51234
|
|
6275.0000 -141.61666 -138.68944 2.92722 1.78760 -139.03446 374.55801
|
|
6280.0000 -141.80967 -139.25384 2.55583 1.77937 -139.15497 365.97546
|
|
6285.0000 -141.59607 -138.81491 2.78116 1.78806 -139.02774 373.29901
|
|
6290.0000 -141.41898 -138.71510 2.70388 1.80325 -138.80549 390.90972
|
|
6295.0000 -141.70443 -139.14557 2.55887 1.81688 -138.60586 409.11646
|
|
6300.0000 -141.79818 -138.89487 2.90331 1.78591 -139.05931 372.77332
|
|
6305.0000 -141.94395 -139.36021 2.58373 1.81691 -138.60547 403.30668
|
|
6310.0000 -141.54587 -139.11011 2.43577 1.77393 -139.23456 360.96988
|
|
6315.0000 -141.94406 -138.80449 3.13958 1.79383 -138.94327 383.20073
|
|
6320.0000 -141.71406 -138.52081 3.19324 1.84227 -138.23421 428.15185
|
|
6325.0000 -141.45826 -138.90449 2.55378 1.82320 -138.51345 409.52917
|
|
6330.0000 -142.04790 -138.91152 3.13638 1.78969 -139.00396 376.98392
|
|
6335.0000 -141.74096 -139.11194 2.62902 1.78026 -139.14195 379.14507
|
|
6340.0000 -142.04758 -139.04143 3.00616 1.75283 -139.54342 344.21873
|
|
6345.0000 -141.45994 -138.40865 3.05128 1.82317 -138.51382 417.27538
|
|
6350.0000 -142.16557 -139.50602 2.65955 1.79426 -138.93698 381.48950
|
|
6355.0000 -141.71116 -138.59248 3.11867 1.80630 -138.76085 393.71781
|
|
6360.0000 -141.30978 -138.93136 2.37842 1.81614 -138.61681 407.07283
|
|
6365.0000 -141.88094 -139.16334 2.71760 1.79347 -138.94865 381.66185
|
|
6370.0000 -142.06895 -139.40407 2.66489 1.76484 -139.36758 350.50925
|
|
6375.0000 -141.96122 -139.19519 2.76603 1.76868 -139.31140 355.83200
|
|
6380.0000 -141.84241 -138.53543 3.30698 1.79727 -138.89295 387.60258
|
|
6385.0000 -141.56139 -138.91810 2.64329 1.81004 -138.70611 405.51926
|
|
6390.0000 -141.27035 -138.16961 3.10073 1.81010 -138.70512 401.78565
|
|
6395.0000 -141.69371 -139.36570 2.32800 1.79652 -138.90396 383.63166
|
|
6400.0000 -141.85490 -139.46002 2.39488 1.75246 -139.54882 343.17265
|
|
6405.0000 -142.19495 -139.44481 2.75014 1.76882 -139.30942 352.15348
|
|
6410.0000 -141.89059 -139.34692 2.54367 1.77950 -139.15302 367.12802
|
|
6415.0000 -141.54636 -138.26945 3.27690 1.81388 -138.64982 400.32474
|
|
6420.0000 -141.48143 -138.57951 2.90192 1.82719 -138.45501 411.69181
|
|
6425.0000 -142.62812 -139.07250 3.55562 1.80840 -138.73008 397.26422
|
|
6430.0000 -141.37448 -138.71289 2.66160 1.78405 -139.08651 371.71080
|
|
6435.0000 -141.83967 -139.20101 2.63865 1.80932 -138.71664 397.56214
|
|
6440.0000 -141.05392 -138.51457 2.53935 1.82869 -138.43310 417.04389
|
|
6445.0000 -140.97272 -138.25463 2.71810 1.85717 -138.01625 432.25615
|
|
6450.0000 -141.05581 -138.36690 2.68891 1.84427 -138.20507 426.34695
|
|
6455.0000 -141.33763 -138.29348 3.04414 1.82675 -138.46141 412.15400
|
|
6460.0000 -141.92395 -138.92969 2.99426 1.81767 -138.59438 407.51765
|
|
6465.0000 -141.61455 -139.08782 2.52673 1.80335 -138.80389 394.34972
|
|
6470.0000 -141.39731 -138.52319 2.87412 1.82651 -138.46499 416.12474
|
|
6475.0000 -142.05250 -139.40044 2.65206 1.81130 -138.68767 404.67954
|
|
6480.0000 -141.90583 -139.43560 2.47023 1.77597 -139.20466 368.75308
|
|
6485.0000 -141.24192 -138.48253 2.75939 1.79037 -138.99393 377.29963
|
|
6490.0000 -141.42056 -138.23107 3.18948 1.84512 -138.19251 430.33697
|
|
6495.0000 -141.30213 -138.67319 2.62894 1.81089 -138.69353 394.34886
|
|
6500.0000 -141.81899 -138.75152 3.06747 1.80863 -138.72674 396.40259
|
|
FREEZING PROCESS: loop number 27 T-loop= 365.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 365.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.82649 -2.59490 2.91978
|
|
force_rgl> df(natom) -3.26792 -0.39091 -0.16845
|
|
6505.0000 -141.51439 -139.05605 2.45833 1.78889 -139.01555 373.60468
|
|
6510.0000 -141.88244 -139.13331 2.74912 1.76989 -139.29373 355.51615
|
|
6515.0000 -142.14164 -139.55972 2.58192 1.75584 -139.49933 343.38544
|
|
6520.0000 -142.41426 -139.94925 2.46500 1.74739 -139.62304 339.60410
|
|
6525.0000 -141.53486 -139.12804 2.40681 1.75032 -139.58023 338.08204
|
|
6530.0000 -141.80974 -138.60091 3.20883 1.80322 -138.80579 392.65320
|
|
6535.0000 -142.17548 -139.91611 2.25937 1.78798 -139.02893 377.20396
|
|
6540.0000 -142.06630 -139.45122 2.61508 1.74513 -139.65618 333.18289
|
|
6545.0000 -141.67429 -139.10133 2.57296 1.77517 -139.21646 361.86452
|
|
6550.0000 -141.62734 -138.98276 2.64457 1.77190 -139.26425 364.30813
|
|
6555.0000 -141.58642 -139.15179 2.43464 1.78520 -139.06959 378.40976
|
|
6560.0000 -141.92666 -139.06954 2.85712 1.79664 -138.90223 386.30177
|
|
6565.0000 -141.22199 -138.47816 2.74383 1.79856 -138.87403 388.18164
|
|
6570.0000 -141.64728 -139.26484 2.38245 1.78308 -139.10066 377.34165
|
|
6575.0000 -142.11710 -139.29966 2.81744 1.75722 -139.47924 349.81546
|
|
6580.0000 -141.92437 -139.09752 2.82685 1.77393 -139.23453 371.84553
|
|
6585.0000 -142.06004 -139.43834 2.62170 1.75963 -139.44395 355.33951
|
|
6590.0000 -141.36636 -138.95313 2.41323 1.75825 -139.46409 342.70252
|
|
6595.0000 -141.62958 -139.27564 2.35394 1.78383 -139.08967 372.61997
|
|
6600.0000 -141.87622 -139.27121 2.60502 1.77412 -139.23187 366.11220
|
|
6605.0000 -142.64613 -140.03715 2.60898 1.76370 -139.38432 359.34892
|
|
6610.0000 -142.31584 -139.67663 2.63922 1.73662 -139.78068 334.10746
|
|
6615.0000 -142.25406 -139.89117 2.36289 1.75449 -139.51911 354.51828
|
|
6620.0000 -142.51344 -139.64240 2.87104 1.74142 -139.71052 335.97297
|
|
6625.0000 -141.40132 -139.01783 2.38349 1.76569 -139.35521 357.84881
|
|
6630.0000 -142.04828 -140.03421 2.01407 1.76813 -139.31952 358.24101
|
|
6635.0000 -142.34730 -139.80234 2.54495 1.71795 -140.05394 318.58694
|
|
6640.0000 -141.76507 -139.31953 2.44554 1.75310 -139.53952 346.76145
|
|
6645.0000 -141.56177 -139.36774 2.19404 1.74997 -139.58528 343.59264
|
|
6650.0000 -141.92827 -139.52909 2.39918 1.77135 -139.27230 364.86584
|
|
6655.0000 -141.86888 -138.99743 2.87145 1.78455 -139.07920 368.69276
|
|
6660.0000 -141.66371 -138.76391 2.89980 1.78493 -139.07362 375.74826
|
|
6665.0000 -141.90650 -138.96783 2.93866 1.79515 -138.92403 381.73143
|
|
6670.0000 -141.99770 -139.21584 2.78185 1.80990 -138.70807 394.45973
|
|
6675.0000 -141.57893 -139.03814 2.54080 1.75957 -139.44476 350.10450
|
|
6680.0000 -141.46708 -139.23928 2.22779 1.77392 -139.23474 359.88152
|
|
6685.0000 -141.92634 -139.47880 2.44754 1.76403 -139.37943 354.80542
|
|
6690.0000 -141.76249 -139.26016 2.50233 1.76246 -139.40254 352.94217
|
|
6695.0000 -141.76669 -139.11433 2.65236 1.75768 -139.47249 351.85885
|
|
6700.0000 -142.27131 -139.26952 3.00179 1.77868 -139.16506 369.52107
|
|
6705.0000 -142.45688 -140.02251 2.43437 1.75169 -139.56019 342.15131
|
|
6710.0000 -142.84767 -140.47604 2.37163 1.70129 -140.29785 296.83997
|
|
6715.0000 -141.97860 -139.22372 2.75488 1.75119 -139.56740 343.25688
|
|
6720.0000 -142.36919 -140.02407 2.34511 1.74460 -139.66389 337.62665
|
|
6725.0000 -142.60132 -140.30466 2.29666 1.71323 -140.12307 311.42953
|
|
6730.0000 -141.95411 -139.20666 2.74745 1.76033 -139.43365 352.81818
|
|
6735.0000 -142.65795 -139.67112 2.98684 1.77088 -139.27927 364.09122
|
|
6740.0000 -141.77688 -139.41119 2.36569 1.76547 -139.35839 360.24160
|
|
6745.0000 -142.11824 -139.41661 2.70163 1.76566 -139.35564 361.51743
|
|
6750.0000 -141.24642 -138.75420 2.49222 1.77204 -139.26224 359.49663
|
|
FREEZING PROCESS: loop number 28 T-loop= 340.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 340.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.17942 -1.21545 -1.08185
|
|
force_rgl> df(natom) -0.33602 -2.30821 -0.65221
|
|
6755.0000 -142.01567 -139.67639 2.33928 1.76546 -139.35850 354.96078
|
|
6760.0000 -142.17877 -139.68120 2.49757 1.74857 -139.60583 339.95053
|
|
6765.0000 -141.50529 -139.08280 2.42250 1.76153 -139.41602 351.60815
|
|
6770.0000 -141.54026 -139.21099 2.32926 1.78220 -139.11350 371.50253
|
|
6775.0000 -142.19224 -139.14341 3.04883 1.78460 -139.07834 373.33998
|
|
6780.0000 -141.81448 -138.76223 3.05225 1.79412 -138.93906 382.15437
|
|
6785.0000 -142.21885 -139.80568 2.41317 1.76842 -139.31531 361.70344
|
|
6790.0000 -142.64611 -139.93250 2.71361 1.73284 -139.83597 329.14222
|
|
6795.0000 -142.23581 -140.34719 1.88862 1.72165 -139.99988 319.06925
|
|
6800.0000 -142.03781 -139.83645 2.20136 1.72843 -139.90053 324.32804
|
|
6805.0000 -142.05324 -139.49226 2.56097 1.73059 -139.86901 321.79957
|
|
6810.0000 -142.36384 -140.04214 2.32170 1.74301 -139.68716 338.57882
|
|
6815.0000 -142.13083 -139.62888 2.50195 1.72078 -140.01252 320.47716
|
|
6820.0000 -142.35102 -139.66065 2.69037 1.76796 -139.32197 354.15932
|
|
6825.0000 -141.68189 -139.06580 2.61609 1.75814 -139.46576 349.74413
|
|
6830.0000 -142.37173 -140.13278 2.23894 1.74983 -139.58730 340.18658
|
|
6835.0000 -141.97595 -139.65119 2.32476 1.71647 -140.07570 305.14331
|
|
6840.0000 -141.56724 -138.84888 2.71836 1.79577 -138.91489 379.84780
|
|
6845.0000 -142.11220 -139.61862 2.49358 1.77489 -139.22055 365.06109
|
|
6850.0000 -141.18934 -138.77542 2.41393 1.78257 -139.10806 371.21591
|
|
6855.0000 -142.05240 -139.32663 2.72577 1.79962 -138.85859 391.44681
|
|
6860.0000 -141.96817 -139.59427 2.37390 1.75019 -139.58209 342.87943
|
|
6865.0000 -142.03944 -139.55328 2.48616 1.73998 -139.73146 333.52730
|
|
6870.0000 -142.00566 -139.14666 2.85900 1.78250 -139.10913 377.10927
|
|
6875.0000 -141.90525 -139.41658 2.48867 1.76908 -139.30552 358.87706
|
|
6880.0000 -142.13640 -139.55165 2.58476 1.76678 -139.33926 363.81294
|
|
6885.0000 -141.65785 -139.43730 2.22054 1.77227 -139.25890 358.18006
|
|
6890.0000 -142.01736 -139.26342 2.75394 1.77200 -139.26282 364.86059
|
|
6895.0000 -141.94175 -138.91430 3.02746 1.77451 -139.22611 366.36559
|
|
6900.0000 -141.95875 -139.69809 2.26066 1.78112 -139.12941 362.75423
|
|
6905.0000 -141.63269 -138.69228 2.94041 1.79363 -138.94631 384.84604
|
|
6910.0000 -141.90305 -139.52337 2.37968 1.78497 -139.07293 372.35680
|
|
6915.0000 -142.12036 -139.71951 2.40084 1.77021 -139.28901 365.70925
|
|
6920.0000 -142.31847 -139.67470 2.64377 1.75714 -139.48034 352.59854
|
|
6925.0000 -142.04584 -139.79434 2.25150 1.73387 -139.82094 328.34269
|
|
6930.0000 -142.30543 -139.96637 2.33905 1.73263 -139.83904 328.59647
|
|
6935.0000 -142.34862 -139.54976 2.79886 1.74266 -139.69229 334.12538
|
|
6940.0000 -141.53615 -138.80518 2.73096 1.78494 -139.07350 373.62386
|
|
6945.0000 -142.32768 -140.45745 1.87023 1.74335 -139.68217 331.35398
|
|
6950.0000 -142.33834 -139.61229 2.72605 1.70888 -140.18678 304.12580
|
|
6955.0000 -142.21205 -139.50005 2.71200 1.74645 -139.63684 337.41133
|
|
6960.0000 -142.21357 -139.71278 2.50079 1.76064 -139.42907 354.74173
|
|
6965.0000 -141.82603 -139.90787 1.91816 1.75221 -139.55246 345.98075
|
|
6970.0000 -141.78958 -139.18813 2.60146 1.74473 -139.66196 336.63704
|
|
6975.0000 -141.98065 -138.96688 3.01378 1.77920 -139.15744 364.92068
|
|
6980.0000 -141.78380 -139.05865 2.72515 1.80418 -138.79187 396.80347
|
|
6985.0000 -141.94244 -139.96036 1.98207 1.76566 -139.35567 354.18812
|
|
6990.0000 -142.23573 -140.33360 1.90213 1.72196 -139.99531 308.48813
|
|
6995.0000 -141.83732 -139.30708 2.53024 1.73723 -139.77184 326.55734
|
|
7000.0000 -142.05245 -139.43815 2.61431 1.76362 -139.38544 354.17130
|
|
FREEZING PROCESS: loop number 29 T-loop= 315.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 315.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92363 -3.56618 0.77605
|
|
force_rgl> df(natom) 0.23250 1.30460 -0.74214
|
|
7005.0000 -142.07323 -138.86727 3.20596 1.78000 -139.14575 370.75795
|
|
7010.0000 -142.40213 -139.88632 2.51581 1.76264 -139.39985 359.58421
|
|
7015.0000 -142.56063 -140.75700 1.80363 1.69544 -140.38349 292.84797
|
|
7020.0000 -142.85111 -141.14298 1.70812 1.66186 -140.87501 259.04628
|
|
7025.0000 -142.62386 -140.39039 2.23347 1.68477 -140.53965 276.45609
|
|
7030.0000 -142.17676 -140.29532 1.88144 1.70616 -140.22661 299.69155
|
|
7035.0000 -142.50726 -140.48226 2.02500 1.70961 -140.17605 309.12546
|
|
7040.0000 -142.19593 -139.69725 2.49868 1.72877 -139.89566 324.63212
|
|
7045.0000 -142.45926 -140.17456 2.28470 1.72784 -139.90926 324.84560
|
|
7050.0000 -142.36540 -140.26144 2.10397 1.70493 -140.24461 302.42224
|
|
7055.0000 -142.50175 -139.86579 2.63596 1.72300 -139.98011 318.77257
|
|
7060.0000 -142.41293 -140.31630 2.09663 1.70618 -140.22634 302.59958
|
|
7065.0000 -142.77311 -140.33650 2.43661 1.69364 -140.40988 284.26555
|
|
7070.0000 -142.26085 -140.07298 2.18787 1.70871 -140.18918 300.36187
|
|
7075.0000 -142.47939 -140.33631 2.14308 1.69617 -140.37279 289.78986
|
|
7080.0000 -142.78374 -140.14556 2.63818 1.71362 -140.11733 307.84752
|
|
7085.0000 -142.41795 -140.02173 2.39622 1.72166 -139.99963 313.87125
|
|
7090.0000 -142.38060 -140.41727 1.96333 1.70447 -140.25134 301.09719
|
|
7095.0000 -142.35741 -139.73245 2.62497 1.72290 -139.98147 321.10803
|
|
7100.0000 -142.57113 -140.16258 2.40855 1.71535 -140.09210 310.85589
|
|
7105.0000 -141.96820 -139.71491 2.25329 1.73432 -139.81437 328.74030
|
|
7110.0000 -142.27478 -139.86076 2.41403 1.72605 -139.93545 322.02111
|
|
7115.0000 -142.32849 -140.02017 2.30831 1.71140 -140.14986 305.81112
|
|
7120.0000 -142.28724 -140.03649 2.25075 1.72512 -139.94905 321.75267
|
|
7125.0000 -142.40107 -140.12274 2.27833 1.71679 -140.07098 314.98110
|
|
7130.0000 -142.43790 -139.89423 2.54366 1.71891 -140.03990 309.91815
|
|
7135.0000 -142.50905 -140.43226 2.07678 1.70611 -140.22722 298.12979
|
|
7140.0000 -142.15115 -139.38006 2.77109 1.72647 -139.92920 319.32725
|
|
7145.0000 -142.21635 -140.34228 1.87407 1.71651 -140.07499 315.63831
|
|
7150.0000 -142.35115 -140.19894 2.15221 1.71009 -140.16904 305.65921
|
|
7155.0000 -142.15945 -139.77992 2.37952 1.72051 -140.01657 321.45864
|
|
7160.0000 -141.95101 -140.08148 1.86953 1.71570 -140.08691 310.64698
|
|
7165.0000 -142.28352 -139.56282 2.72070 1.72736 -139.91623 318.79307
|
|
7170.0000 -141.86311 -139.80672 2.05640 1.74432 -139.66807 335.02147
|
|
7175.0000 -142.27457 -140.04603 2.22854 1.72989 -139.87923 325.71700
|
|
7180.0000 -142.20025 -139.60170 2.59855 1.73891 -139.74722 333.39958
|
|
7185.0000 -142.12778 -139.95188 2.17590 1.74571 -139.64771 347.79425
|
|
7190.0000 -142.27508 -139.46457 2.81051 1.73584 -139.79207 329.67335
|
|
7195.0000 -142.33964 -140.00053 2.33911 1.73242 -139.84218 326.65548
|
|
7200.0000 -142.68506 -140.27587 2.40919 1.69939 -140.32568 299.03424
|
|
7205.0000 -142.56073 -140.65653 1.90420 1.69436 -140.39932 286.92215
|
|
7210.0000 -142.04941 -139.94725 2.10216 1.69083 -140.45097 286.56235
|
|
7215.0000 -142.52266 -139.84496 2.67770 1.73078 -139.86615 326.30169
|
|
7220.0000 -142.68168 -139.99255 2.68914 1.70554 -140.23570 302.55468
|
|
7225.0000 -142.94824 -140.78358 2.16465 1.69742 -140.35444 295.83934
|
|
7230.0000 -142.89578 -140.72505 2.17073 1.67938 -140.61847 272.86334
|
|
7235.0000 -141.63119 -139.22628 2.40491 1.72581 -139.93899 322.77576
|
|
7240.0000 -141.87568 -139.56192 2.31376 1.75948 -139.44613 350.36013
|
|
7245.0000 -142.00827 -139.77978 2.22849 1.73785 -139.76266 335.63596
|
|
7250.0000 -141.89432 -139.37404 2.52028 1.74144 -139.71012 327.80747
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 12.9092154 [s].
|
|
main_MD> Deallocating global variables
|