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_51.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 = 51 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: 51 5100
|
|
main_MD> Size of nv and nvoiz: 51 5100
|
|
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 = 51
|
|
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> -1.1452194864278434E-002 -0.13409105198222795 -0.10447592984562035 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37641644989479500 0.36636372079794877 0.31853054973501499 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.4540831506779087E-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) -5.34085 -6.15994 -0.29337
|
|
force_rgl> df(natom) -0.52270 1.22288 2.59209
|
|
preparo> THERMALIZATION PROCESS AT 1033.0141541638839
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -114.26330878141378 6.0034348928467578 -120.26674367426054 5.6705336411546573E-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= 1010.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1010.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.34407 -1.88573 0.78225
|
|
force_rgl> df(natom) -0.15038 0.72287 -2.64548
|
|
5.0000 -119.13920 -112.75613 6.38307 2.76552 -112.41739 1089.23624
|
|
10.0000 -119.57856 -113.39146 6.18710 2.61871 -114.43637 979.89321
|
|
15.0000 -119.07580 -112.86922 6.20659 2.73780 -112.79856 1064.76388
|
|
20.0000 -119.87135 -112.45061 7.42074 2.76707 -112.39598 1073.81774
|
|
25.0000 -121.06748 -114.02724 7.04023 2.71138 -113.16181 1005.77800
|
|
30.0000 -119.85884 -115.14755 4.71128 2.58751 -114.86534 909.08948
|
|
35.0000 -122.58760 -116.54075 6.04685 2.48449 -116.28220 853.80603
|
|
40.0000 -120.94655 -114.63354 6.31301 2.52853 -115.67648 876.22647
|
|
45.0000 -120.75231 -113.86087 6.89144 2.58292 -114.92852 974.25280
|
|
50.0000 -121.64001 -114.03549 7.60452 2.65365 -113.95581 1012.53329
|
|
55.0000 -120.26664 -113.83977 6.42687 2.61130 -114.53827 955.12074
|
|
60.0000 -120.74078 -114.14947 6.59131 2.63939 -114.15185 961.31345
|
|
65.0000 -121.12416 -114.18151 6.94265 2.61678 -114.46290 945.98215
|
|
70.0000 -120.16413 -113.49442 6.66971 2.73967 -112.77276 1053.09595
|
|
75.0000 -120.04194 -113.21950 6.82244 2.71257 -113.14545 1035.09334
|
|
80.0000 -120.11827 -113.17206 6.94621 2.71422 -113.12285 1044.20546
|
|
85.0000 -120.44594 -113.83260 6.61334 2.66330 -113.82311 967.82670
|
|
90.0000 -120.70162 -113.67952 7.02210 2.59232 -114.79920 958.99510
|
|
95.0000 -121.43347 -113.75033 7.68315 2.64361 -114.09390 995.40282
|
|
100.0000 -121.45962 -116.35542 5.10420 2.62996 -114.28165 973.89469
|
|
105.0000 -121.33093 -115.06306 6.26787 2.55035 -115.37650 881.69878
|
|
110.0000 -120.10879 -113.49904 6.60975 2.64140 -114.12425 982.39726
|
|
115.0000 -120.27541 -113.11852 7.15689 2.70514 -113.24770 1018.07794
|
|
120.0000 -120.22642 -112.85847 7.36795 2.74817 -112.65598 1088.21663
|
|
125.0000 -120.16467 -113.67713 6.48754 2.71642 -113.09251 1043.77157
|
|
130.0000 -119.28673 -110.92280 8.36393 2.77832 -112.24124 1145.54727
|
|
135.0000 -119.47315 -112.59599 6.87716 2.80718 -111.84445 1149.62201
|
|
140.0000 -121.02351 -115.82459 5.19892 2.65363 -113.95606 1027.76718
|
|
145.0000 -120.70509 -113.28376 7.42133 2.59920 -114.70462 923.24900
|
|
150.0000 -119.13475 -112.58975 6.54500 2.74170 -112.74489 1088.45593
|
|
155.0000 -120.60062 -113.69515 6.90547 2.77754 -112.25197 1048.87515
|
|
160.0000 -120.99382 -112.63954 8.35429 2.68363 -113.54355 1015.01540
|
|
165.0000 -120.37381 -112.00455 8.36925 2.81381 -111.75326 1151.76304
|
|
170.0000 -119.85507 -113.16784 6.68723 2.80339 -111.89652 1089.81762
|
|
175.0000 -120.51280 -113.07905 7.43375 2.71455 -113.11823 1019.93783
|
|
180.0000 -120.24044 -113.75778 6.48267 2.62535 -114.34504 950.74092
|
|
185.0000 -121.49601 -113.75681 7.73920 2.62400 -114.36355 978.45035
|
|
190.0000 -118.41941 -112.02198 6.39742 2.69034 -113.45128 1031.62582
|
|
195.0000 -120.00806 -113.08473 6.92333 2.77089 -112.34347 1058.86896
|
|
200.0000 -119.83733 -113.01139 6.82595 2.70274 -113.28070 1012.75337
|
|
205.0000 -119.25811 -111.50716 7.75095 2.75871 -112.51100 1099.06832
|
|
210.0000 -120.19285 -114.09939 6.09345 2.75197 -112.60365 1051.08346
|
|
215.0000 -120.79726 -114.14489 6.65237 2.72079 -113.03245 1033.10644
|
|
220.0000 -121.83983 -115.70955 6.13028 2.57114 -115.09052 939.96820
|
|
225.0000 -120.01445 -113.36124 6.65321 2.62766 -114.31325 981.60992
|
|
230.0000 -118.28516 -112.40920 5.87596 2.72495 -112.97522 1006.14217
|
|
235.0000 -121.65285 -113.88986 7.76299 2.77749 -112.25277 1064.10455
|
|
240.0000 -121.80732 -115.47069 6.33663 2.63598 -114.19888 995.53846
|
|
245.0000 -120.51249 -115.38007 5.13242 2.61497 -114.48772 974.74408
|
|
250.0000 -120.38585 -114.08118 6.30466 2.58768 -114.86302 955.39814
|
|
FREEZING PROCESS: loop number 2 T-loop= 985.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 985.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.35133 -4.78101 5.91853
|
|
force_rgl> df(natom) 2.85032 0.83399 -0.13111
|
|
255.0000 -121.83319 -115.56117 6.27203 2.54972 -115.38508 916.23068
|
|
260.0000 -122.60370 -116.59996 6.00374 2.53958 -115.52450 943.16764
|
|
265.0000 -120.69387 -114.04232 6.65155 2.55300 -115.34003 894.79293
|
|
270.0000 -120.45761 -113.68372 6.77390 2.66997 -113.73130 1011.30022
|
|
275.0000 -119.24878 -113.73381 5.51497 2.70443 -113.25750 969.69603
|
|
280.0000 -118.95949 -111.77346 7.18603 2.73125 -112.88864 991.49171
|
|
285.0000 -120.02532 -113.94150 6.08382 2.76661 -112.40237 1101.83022
|
|
290.0000 -119.46341 -113.41733 6.04609 2.70090 -113.30596 1048.75111
|
|
295.0000 -121.16548 -115.11736 6.04812 2.62696 -114.32280 940.41112
|
|
300.0000 -121.63053 -114.12791 7.50261 2.59599 -114.74877 957.48321
|
|
305.0000 -119.62351 -111.96550 7.65801 2.68331 -113.54785 1019.58562
|
|
310.0000 -121.09401 -114.88766 6.20635 2.70045 -113.31214 996.09441
|
|
315.0000 -119.37541 -113.19602 6.17939 2.65076 -113.99554 981.13818
|
|
320.0000 -121.60621 -115.87392 5.73229 2.58578 -114.88919 954.13053
|
|
325.0000 -119.83666 -113.34355 6.49312 2.55380 -115.32892 916.29140
|
|
330.0000 -118.73047 -111.95528 6.77518 2.71644 -113.09223 1041.53166
|
|
335.0000 -120.30224 -113.40005 6.90219 2.75152 -112.60991 1028.93016
|
|
340.0000 -118.12767 -111.87435 6.25332 2.77549 -112.28018 1087.68226
|
|
345.0000 -119.55460 -112.68209 6.87251 2.75065 -112.62183 1069.40640
|
|
350.0000 -121.76483 -115.17468 6.59016 2.68090 -113.58109 1030.11320
|
|
355.0000 -120.75121 -113.24410 7.50712 2.64083 -114.13217 989.83407
|
|
360.0000 -119.93848 -112.95129 6.98720 2.72557 -112.96669 1064.71597
|
|
365.0000 -119.50900 -113.75741 5.75159 2.61032 -114.55164 955.51537
|
|
370.0000 -119.12267 -112.55551 6.56715 2.69509 -113.38588 1019.44264
|
|
375.0000 -121.44157 -114.83271 6.60887 2.68410 -113.53705 1028.57159
|
|
380.0000 -120.34339 -113.43149 6.91189 2.64626 -114.05743 975.18201
|
|
385.0000 -120.81024 -113.86694 6.94330 2.64814 -114.03153 965.46667
|
|
390.0000 -118.71309 -112.32892 6.38416 2.74254 -112.73341 1077.07377
|
|
395.0000 -120.98324 -114.34637 6.63686 2.69549 -113.38039 1016.25539
|
|
400.0000 -120.20539 -114.00554 6.19984 2.61559 -114.47927 959.89502
|
|
405.0000 -120.82863 -114.05375 6.77488 2.68495 -113.52541 1003.70738
|
|
410.0000 -119.27012 -113.88054 5.38958 2.64398 -114.08885 956.21240
|
|
415.0000 -120.75742 -113.88209 6.87533 2.68339 -113.54675 1002.32937
|
|
420.0000 -121.39888 -114.77362 6.62526 2.67170 -113.70764 1012.15663
|
|
425.0000 -120.01509 -114.08414 5.93094 2.58557 -114.89201 913.18006
|
|
430.0000 -122.02258 -113.89017 8.13241 2.65941 -113.87661 1008.01796
|
|
435.0000 -121.98760 -114.91006 7.07754 2.57801 -114.99607 958.34699
|
|
440.0000 -120.05806 -112.64722 7.41084 2.62392 -114.36466 1001.24623
|
|
445.0000 -119.61926 -112.20302 7.41624 2.76186 -112.46763 1085.50708
|
|
450.0000 -119.33380 -110.91833 8.41547 2.85592 -111.17415 1171.56119
|
|
455.0000 -121.02685 -114.91482 6.11203 2.73243 -112.87239 1042.85685
|
|
460.0000 -120.40033 -113.09568 7.30465 2.66899 -113.74486 1019.83660
|
|
465.0000 -120.56722 -114.19788 6.36934 2.65964 -113.87350 1019.81090
|
|
470.0000 -119.88481 -112.73688 7.14793 2.70510 -113.24819 1054.38696
|
|
475.0000 -119.86735 -113.07831 6.78904 2.69318 -113.41213 1047.42350
|
|
480.0000 -120.29217 -112.68034 7.61183 2.74942 -112.63869 1063.29229
|
|
485.0000 -119.64597 -113.44529 6.20069 2.70159 -113.29647 1037.25624
|
|
490.0000 -119.93280 -112.26367 7.66913 2.72812 -112.93167 1045.26055
|
|
495.0000 -119.25579 -112.30843 6.94736 2.81901 -111.68167 1108.91958
|
|
500.0000 -118.43634 -111.26578 7.17056 2.80496 -111.87491 1104.36284
|
|
FREEZING PROCESS: loop number 3 T-loop= 960.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 960.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.66768 1.59378 -2.96012
|
|
force_rgl> df(natom) -1.29371 6.44792 7.04847
|
|
505.0000 -120.84510 -113.79798 7.04713 2.73804 -112.79526 1051.06623
|
|
510.0000 -119.95183 -113.57008 6.38175 2.61418 -114.49868 957.46154
|
|
515.0000 -119.02578 -113.77301 5.25277 2.69148 -113.43550 1008.73492
|
|
520.0000 -118.92022 -112.70883 6.21139 2.77140 -112.33641 1053.03098
|
|
525.0000 -120.03465 -112.52002 7.51463 2.78164 -112.19564 1072.20978
|
|
530.0000 -122.42587 -114.47105 7.95482 2.68237 -113.56089 1034.48915
|
|
535.0000 -120.71455 -114.15549 6.55906 2.59666 -114.73954 948.51608
|
|
540.0000 -122.12573 -115.91802 6.20771 2.54035 -115.51396 902.97322
|
|
545.0000 -121.09259 -114.87806 6.21454 2.54054 -115.51138 883.26427
|
|
550.0000 -120.75657 -115.80756 4.94900 2.55574 -115.30224 904.17639
|
|
555.0000 -120.10696 -113.47231 6.63465 2.65107 -113.99128 980.66876
|
|
560.0000 -120.17714 -113.62408 6.55305 2.66902 -113.74446 990.80958
|
|
565.0000 -119.35402 -113.05381 6.30021 2.63746 -114.17852 956.58707
|
|
570.0000 -117.63511 -111.89331 5.74180 2.83636 -111.44307 1114.93109
|
|
575.0000 -119.78186 -113.92132 5.86054 2.78220 -112.18791 1099.82409
|
|
580.0000 -120.29344 -114.52604 5.76741 2.66032 -113.86411 977.13169
|
|
585.0000 -119.97812 -114.06859 5.90953 2.60185 -114.66812 976.05089
|
|
590.0000 -120.46988 -113.68537 6.78451 2.64081 -114.13232 978.49144
|
|
595.0000 -121.50953 -115.02736 6.48217 2.65635 -113.91865 972.82155
|
|
600.0000 -119.88645 -113.22599 6.66046 2.59334 -114.78520 928.84319
|
|
605.0000 -120.81668 -114.34747 6.46920 2.67530 -113.65803 1045.56614
|
|
610.0000 -119.71859 -113.45530 6.26329 2.60727 -114.59371 915.49899
|
|
615.0000 -120.82274 -114.71791 6.10483 2.68520 -113.52191 1008.62950
|
|
620.0000 -121.04466 -114.46899 6.57567 2.61813 -114.44434 987.86951
|
|
625.0000 -119.11394 -112.03940 7.07455 2.72148 -113.02303 1061.20861
|
|
630.0000 -118.97170 -112.42839 6.54331 2.80094 -111.93024 1098.41406
|
|
635.0000 -118.39406 -111.87437 6.51969 2.80573 -111.86440 1095.52343
|
|
640.0000 -121.10630 -115.26883 5.83747 2.70189 -113.29239 1014.54162
|
|
645.0000 -122.51616 -115.08006 7.43610 2.55306 -115.33911 903.23755
|
|
650.0000 -122.20185 -115.71534 6.48650 2.55836 -115.26626 933.92427
|
|
655.0000 -120.24064 -113.43963 6.80101 2.58084 -114.95718 959.49996
|
|
660.0000 -118.47095 -112.96018 5.51077 2.74383 -112.71562 1079.15726
|
|
665.0000 -118.98515 -112.00566 6.97949 2.77948 -112.22538 1080.57134
|
|
670.0000 -120.89728 -114.75268 6.14460 2.70274 -113.28067 1016.48186
|
|
675.0000 -121.28549 -116.12119 5.16430 2.55137 -115.36241 930.18810
|
|
680.0000 -121.46657 -115.59384 5.87273 2.57340 -115.05949 952.45276
|
|
685.0000 -120.61631 -113.99418 6.62213 2.61944 -114.42627 960.91520
|
|
690.0000 -122.26062 -116.25180 6.00882 2.61584 -114.47577 985.05915
|
|
695.0000 -120.31320 -115.26054 5.05266 2.53058 -115.64835 913.56786
|
|
700.0000 -120.88479 -115.54256 5.34223 2.54728 -115.41866 918.71299
|
|
705.0000 -120.77130 -115.14299 5.62831 2.51339 -115.88476 854.63783
|
|
710.0000 -122.54357 -116.62322 5.92035 2.51288 -115.89173 887.28166
|
|
715.0000 -120.74126 -114.21890 6.52236 2.53063 -115.64757 921.87712
|
|
720.0000 -121.85523 -116.67773 5.17750 2.58608 -114.88500 939.91802
|
|
725.0000 -122.90094 -115.61870 7.28225 2.49838 -116.09119 878.36463
|
|
730.0000 -121.12883 -115.12513 6.00370 2.55182 -115.35617 892.61175
|
|
735.0000 -121.84760 -115.20497 6.64263 2.53657 -115.56589 898.81197
|
|
740.0000 -122.82761 -115.59139 7.23622 2.52163 -115.77143 938.20278
|
|
745.0000 -122.24716 -116.89515 5.35201 2.49919 -116.07997 882.04368
|
|
750.0000 -121.96382 -116.56571 5.39812 2.46968 -116.48582 853.56813
|
|
FREEZING PROCESS: loop number 4 T-loop= 935.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72978 2.80483 -0.63627
|
|
force_rgl> df(natom) -2.02755 3.24818 -0.31525
|
|
755.0000 -120.70811 -114.34666 6.36145 2.55900 -115.25754 887.20947
|
|
760.0000 -120.61443 -114.87516 5.73927 2.57391 -115.05248 922.69382
|
|
765.0000 -121.69249 -115.72211 5.97038 2.55823 -115.26803 936.39269
|
|
770.0000 -122.16767 -117.36105 4.80662 2.44312 -116.85112 811.80509
|
|
775.0000 -121.39518 -114.72142 6.67376 2.48749 -116.24088 851.97077
|
|
780.0000 -120.86701 -115.52413 5.34288 2.55838 -115.26603 926.61839
|
|
785.0000 -121.96111 -116.57619 5.38492 2.50380 -116.01666 865.96461
|
|
790.0000 -120.28851 -114.60175 5.68676 2.54109 -115.50381 910.40123
|
|
795.0000 -123.52186 -117.00123 6.52063 2.49609 -116.12269 869.41601
|
|
800.0000 -121.82804 -116.10686 5.72118 2.48608 -116.26028 839.78312
|
|
805.0000 -119.50516 -112.86368 6.64148 2.60127 -114.67623 957.45096
|
|
810.0000 -119.68865 -113.43650 6.25215 2.72022 -113.04037 1045.47410
|
|
815.0000 -121.92757 -115.41837 6.50920 2.61039 -114.55072 924.06281
|
|
820.0000 -120.51197 -115.07601 5.43596 2.62367 -114.36805 930.08929
|
|
825.0000 -121.79775 -114.52257 7.27518 2.54901 -115.39481 931.98189
|
|
830.0000 -121.17914 -114.98663 6.19251 2.61415 -114.49904 985.30230
|
|
835.0000 -122.82026 -117.57610 5.24416 2.50242 -116.03566 852.00670
|
|
840.0000 -122.00384 -116.39708 5.60676 2.44394 -116.83990 841.29810
|
|
845.0000 -122.30666 -117.27632 5.03034 2.42606 -117.08572 841.65531
|
|
850.0000 -122.34466 -116.22599 6.11867 2.43262 -116.99554 837.46577
|
|
855.0000 -121.86636 -116.16175 5.70461 2.48275 -116.30613 867.78958
|
|
860.0000 -121.46000 -115.44707 6.01293 2.56801 -115.13356 958.30352
|
|
865.0000 -121.42319 -116.72474 4.69845 2.51815 -115.81930 869.60122
|
|
870.0000 -121.06420 -114.27691 6.78729 2.51661 -115.84039 894.79642
|
|
875.0000 -119.76050 -112.61191 7.14859 2.74768 -112.66266 1029.89044
|
|
880.0000 -121.09885 -113.46480 7.63405 2.72422 -112.98531 1020.59179
|
|
885.0000 -120.64895 -114.80919 5.83977 2.67924 -113.60388 1013.82965
|
|
890.0000 -120.68802 -114.65191 6.03611 2.55612 -115.29703 921.11646
|
|
895.0000 -121.38785 -116.13341 5.25444 2.59344 -114.78390 962.85015
|
|
900.0000 -119.97446 -114.36275 5.61171 2.53756 -115.55226 898.84470
|
|
905.0000 -120.59574 -114.56064 6.03510 2.59158 -114.80944 940.37865
|
|
910.0000 -120.96548 -114.53343 6.43205 2.67021 -113.72807 990.40666
|
|
915.0000 -122.41752 -115.74075 6.67678 2.63614 -114.19661 938.69813
|
|
920.0000 -121.66439 -116.44693 5.21747 2.50259 -116.03329 860.00529
|
|
925.0000 -121.69213 -114.68471 7.00742 2.55343 -115.33403 879.65719
|
|
930.0000 -121.91297 -115.58859 6.32438 2.56777 -115.13680 923.08868
|
|
935.0000 -121.72886 -115.76147 5.96739 2.52914 -115.66809 890.68427
|
|
940.0000 -120.74615 -115.90496 4.84119 2.49334 -116.16048 840.94932
|
|
945.0000 -121.92301 -116.85910 5.06391 2.51677 -115.83825 880.01585
|
|
950.0000 -122.34408 -115.92570 6.41838 2.53001 -115.65619 874.96014
|
|
955.0000 -121.89288 -115.13944 6.75344 2.53582 -115.57631 880.62601
|
|
960.0000 -120.53654 -114.67863 5.85791 2.56614 -115.15935 935.01018
|
|
965.0000 -121.75702 -114.69717 7.05986 2.58789 -114.86015 948.62980
|
|
970.0000 -120.43750 -114.39498 6.04252 2.61342 -114.50912 968.81048
|
|
975.0000 -118.34501 -112.25187 6.09313 2.65521 -113.93430 977.62117
|
|
980.0000 -118.88410 -112.03345 6.85065 2.79368 -112.03003 1078.79594
|
|
985.0000 -120.59308 -113.97068 6.62240 2.72101 -113.02937 1021.21846
|
|
990.0000 -121.29436 -115.03795 6.25642 2.60182 -114.66866 954.66443
|
|
995.0000 -121.55815 -115.21040 6.34775 2.57309 -115.06365 922.81499
|
|
1000.0000 -120.60828 -114.22867 6.37961 2.59509 -114.76121 951.57057
|
|
FREEZING PROCESS: loop number 5 T-loop= 910.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 910.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.46918 1.52488 -1.80357
|
|
force_rgl> df(natom) -1.17845 0.91956 -4.23985
|
|
1005.0000 -121.40307 -115.97574 5.42733 2.56200 -115.21627 949.12057
|
|
1010.0000 -121.88715 -115.57985 6.30730 2.47197 -116.45431 904.99577
|
|
1015.0000 -121.47354 -116.18383 5.28971 2.51091 -115.91888 875.67214
|
|
1020.0000 -121.36475 -115.77266 5.59209 2.55844 -115.26517 915.50379
|
|
1025.0000 -121.41568 -114.87029 6.54539 2.53090 -115.64394 870.99023
|
|
1030.0000 -121.94292 -114.89905 7.04387 2.56368 -115.19314 918.40985
|
|
1035.0000 -122.13276 -116.42340 5.70936 2.52459 -115.73073 915.27435
|
|
1040.0000 -121.29433 -114.72989 6.56444 2.54902 -115.39478 862.39948
|
|
1045.0000 -119.66199 -113.45777 6.20422 2.67053 -113.72371 1018.81202
|
|
1050.0000 -120.79499 -113.64501 7.14997 2.70555 -113.24208 1042.33633
|
|
1055.0000 -121.75278 -115.78730 5.96549 2.54446 -115.45741 943.26187
|
|
1060.0000 -121.86513 -115.56699 6.29815 2.55088 -115.36911 923.46354
|
|
1065.0000 -121.56727 -113.52625 8.04101 2.55449 -115.31948 926.08819
|
|
1070.0000 -122.04813 -115.49439 6.55374 2.67327 -113.68605 1035.85918
|
|
1075.0000 -121.97221 -116.84130 5.13091 2.50448 -116.00723 900.32077
|
|
1080.0000 -121.44501 -116.11920 5.32582 2.51628 -115.84492 884.77262
|
|
1085.0000 -121.64281 -115.43194 6.21087 2.51465 -115.86747 888.80241
|
|
1090.0000 -122.10647 -115.74985 6.35663 2.55969 -115.24794 937.86919
|
|
1095.0000 -121.90693 -115.67954 6.22739 2.50381 -116.01646 875.66273
|
|
1100.0000 -121.83941 -114.44937 7.39003 2.56427 -115.18497 938.65068
|
|
1105.0000 -121.78481 -115.78363 6.00118 2.60546 -114.61860 943.07404
|
|
1110.0000 -121.18045 -114.50873 6.67173 2.60711 -114.59582 978.57194
|
|
1115.0000 -120.88558 -115.64612 5.23946 2.57826 -114.99259 923.83881
|
|
1120.0000 -121.70953 -115.78137 5.92816 2.47640 -116.39340 885.45482
|
|
1125.0000 -121.13007 -115.55810 5.57197 2.55700 -115.28500 897.20458
|
|
1130.0000 -121.48142 -116.16453 5.31689 2.52355 -115.74497 882.73743
|
|
1135.0000 -121.56137 -116.50849 5.05288 2.53925 -115.52902 891.74170
|
|
1140.0000 -121.38491 -115.12497 6.25994 2.53189 -115.63026 895.32728
|
|
1145.0000 -120.62242 -115.57729 5.04513 2.54351 -115.47052 884.79935
|
|
1150.0000 -122.38989 -116.36961 6.02027 2.51245 -115.89766 916.66305
|
|
1155.0000 -122.39144 -116.49867 5.89277 2.44743 -116.79186 845.80826
|
|
1160.0000 -121.42029 -115.76263 5.65766 2.54118 -115.50254 880.45322
|
|
1165.0000 -121.43599 -115.86979 5.56620 2.50612 -115.98472 860.87304
|
|
1170.0000 -121.95934 -115.65952 6.29982 2.50094 -116.05597 854.27646
|
|
1175.0000 -120.95508 -114.89651 6.05858 2.56440 -115.18321 912.52060
|
|
1180.0000 -120.48538 -114.63562 5.84976 2.62109 -114.40353 971.73256
|
|
1185.0000 -120.66631 -113.22714 7.43918 2.64907 -114.01886 995.33746
|
|
1190.0000 -121.32046 -113.80327 7.51719 2.65487 -113.93898 985.83041
|
|
1195.0000 -119.87719 -113.86863 6.00856 2.59616 -114.74647 973.47123
|
|
1200.0000 -120.93050 -114.96819 5.96231 2.61478 -114.49038 965.91768
|
|
1205.0000 -122.25385 -116.63913 5.61473 2.53630 -115.56967 883.64955
|
|
1210.0000 -122.26355 -116.93831 5.32523 2.46430 -116.55988 842.31161
|
|
1215.0000 -122.14283 -116.71269 5.43014 2.51717 -115.83273 895.65388
|
|
1220.0000 -121.74531 -116.05626 5.68905 2.43724 -116.93192 833.59129
|
|
1225.0000 -122.64328 -116.48125 6.16203 2.51674 -115.83868 856.41810
|
|
1230.0000 -122.08320 -116.05380 6.02940 2.50930 -115.94099 878.60476
|
|
1235.0000 -122.36865 -117.03403 5.33462 2.41354 -117.25794 810.55419
|
|
1240.0000 -121.22010 -114.75455 6.46556 2.49689 -116.11168 867.07548
|
|
1245.0000 -122.26264 -116.55283 5.70981 2.55209 -115.35248 898.20483
|
|
1250.0000 -122.32713 -117.00905 5.31808 2.47241 -116.44828 879.69493
|
|
FREEZING PROCESS: loop number 6 T-loop= 885.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 885.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.10356 -1.77192 -1.51289
|
|
force_rgl> df(natom) 1.84494 4.57975 4.97382
|
|
1255.0000 -123.39117 -118.41668 4.97449 2.39127 -117.56418 799.55193
|
|
1260.0000 -122.76327 -117.92333 4.83994 2.32838 -118.42908 718.02825
|
|
1265.0000 -122.02262 -116.88848 5.13414 2.39453 -117.51930 790.00646
|
|
1270.0000 -123.23683 -117.11002 6.12681 2.45618 -116.67151 851.86163
|
|
1275.0000 -122.17020 -115.66156 6.50864 2.50829 -115.95482 914.38429
|
|
1280.0000 -121.26218 -114.66186 6.60032 2.57965 -114.97343 940.01536
|
|
1285.0000 -122.02774 -116.16588 5.86187 2.56989 -115.10776 941.70874
|
|
1290.0000 -120.92468 -114.33410 6.59058 2.54668 -115.42692 912.35181
|
|
1295.0000 -121.71461 -116.08595 5.62865 2.58793 -114.85964 923.11530
|
|
1300.0000 -122.16256 -117.20041 4.96214 2.51691 -115.83629 855.61018
|
|
1305.0000 -122.30201 -116.77109 5.53092 2.45731 -116.65601 826.73732
|
|
1310.0000 -122.79935 -116.94349 5.85586 2.44079 -116.88318 835.12261
|
|
1315.0000 -122.29648 -116.39142 5.90507 2.50492 -116.00124 887.01545
|
|
1320.0000 -121.45830 -116.02835 5.42995 2.47627 -116.39525 872.13499
|
|
1325.0000 -122.38561 -117.61686 4.76875 2.46033 -116.61449 881.17473
|
|
1330.0000 -121.10635 -116.09031 5.01603 2.43039 -117.02620 800.13325
|
|
1335.0000 -121.53057 -114.94977 6.58080 2.53721 -115.55718 888.03972
|
|
1340.0000 -119.65770 -113.73996 5.91775 2.59149 -114.81064 929.62356
|
|
1345.0000 -122.12056 -115.93439 6.18618 2.58121 -114.95208 941.55241
|
|
1350.0000 -120.67598 -114.90473 5.77125 2.57540 -115.03193 959.11425
|
|
1355.0000 -121.18980 -115.64736 5.54244 2.55987 -115.24555 891.86550
|
|
1360.0000 -122.32638 -117.11279 5.21359 2.47030 -116.47725 881.63438
|
|
1365.0000 -122.80749 -116.75595 6.05154 2.44082 -116.88274 822.03849
|
|
1370.0000 -121.37891 -115.88487 5.49404 2.46351 -116.57070 864.40025
|
|
1375.0000 -122.36650 -116.45650 5.91000 2.43344 -116.98426 845.73154
|
|
1380.0000 -122.04830 -115.80991 6.23840 2.48421 -116.28608 873.64170
|
|
1385.0000 -122.23164 -117.38444 4.84720 2.45862 -116.63800 839.81705
|
|
1390.0000 -121.63807 -116.48566 5.15241 2.45001 -116.75640 808.24736
|
|
1395.0000 -121.77930 -115.41614 6.36316 2.51525 -115.85913 877.60059
|
|
1400.0000 -122.51971 -115.93007 6.58964 2.52975 -115.65980 896.67334
|
|
1405.0000 -122.10524 -116.69055 5.41469 2.48969 -116.21062 839.16604
|
|
1410.0000 -121.87405 -116.36846 5.50559 2.47224 -116.45066 865.52621
|
|
1415.0000 -121.54342 -115.12493 6.41849 2.52663 -115.70265 880.93049
|
|
1420.0000 -122.10895 -116.95454 5.15441 2.51261 -115.89549 873.46308
|
|
1425.0000 -121.86739 -116.23132 5.63607 2.45941 -116.62706 830.49246
|
|
1430.0000 -122.34442 -115.20912 7.13529 2.53054 -115.64894 907.14740
|
|
1435.0000 -121.69405 -115.66216 6.03189 2.56219 -115.21360 969.10662
|
|
1440.0000 -122.20973 -116.62743 5.58230 2.46912 -116.49353 852.73287
|
|
1445.0000 -122.30839 -116.70124 5.60715 2.45581 -116.67659 842.38154
|
|
1450.0000 -122.64305 -117.80254 4.84051 2.41294 -117.26619 835.49703
|
|
1455.0000 -121.59788 -116.67137 4.92651 2.38763 -117.61422 793.91886
|
|
1460.0000 -121.55508 -115.57888 5.97620 2.47410 -116.42506 845.32210
|
|
1465.0000 -121.92465 -116.76377 5.16088 2.49202 -116.17864 870.22418
|
|
1470.0000 -122.08494 -115.43737 6.64757 2.48789 -116.23547 839.73974
|
|
1475.0000 -121.55450 -116.07145 5.48305 2.49981 -116.07147 878.14385
|
|
1480.0000 -121.88490 -116.53060 5.35431 2.41343 -117.25945 807.69529
|
|
1485.0000 -122.49096 -117.23159 5.25937 2.43087 -117.01962 813.31464
|
|
1490.0000 -121.20551 -114.89865 6.30685 2.48629 -116.25747 873.41123
|
|
1495.0000 -121.53614 -115.96982 5.56632 2.52363 -115.74392 895.18361
|
|
1500.0000 -121.46990 -115.22554 6.24436 2.51713 -115.83325 873.25290
|
|
FREEZING PROCESS: loop number 7 T-loop= 860.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 860.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40177 -0.57915 -1.61940
|
|
force_rgl> df(natom) 0.52879 -0.43648 0.88270
|
|
1505.0000 -122.18697 -116.42547 5.76150 2.52900 -115.67005 892.32953
|
|
1510.0000 -121.79920 -116.65822 5.14098 2.44163 -116.87164 860.73035
|
|
1515.0000 -121.74010 -116.94899 4.79112 2.47978 -116.34694 833.03127
|
|
1520.0000 -122.89038 -117.57043 5.31995 2.40783 -117.33641 793.72343
|
|
1525.0000 -123.19648 -117.41108 5.78540 2.50475 -116.00349 899.75761
|
|
1530.0000 -122.06443 -116.55407 5.51036 2.45212 -116.72727 835.24682
|
|
1535.0000 -121.34706 -115.03180 6.31526 2.45141 -116.73716 842.80696
|
|
1540.0000 -120.35210 -114.75623 5.59587 2.56930 -115.11585 905.21030
|
|
1545.0000 -120.57348 -115.67462 4.89886 2.53585 -115.57589 916.08589
|
|
1550.0000 -121.75627 -116.21223 5.54405 2.51041 -115.92575 881.35299
|
|
1555.0000 -123.13143 -116.87921 6.25221 2.49139 -116.18725 890.46713
|
|
1560.0000 -122.10387 -116.75776 5.34611 2.44945 -116.76404 824.96266
|
|
1565.0000 -122.05026 -115.65563 6.39463 2.45068 -116.74716 860.40583
|
|
1570.0000 -120.65411 -115.48306 5.17105 2.53692 -115.56116 931.36354
|
|
1575.0000 -122.88943 -117.25623 5.63320 2.46387 -116.56573 837.85022
|
|
1580.0000 -121.89687 -116.38763 5.50924 2.43753 -116.92796 816.45057
|
|
1585.0000 -121.56379 -115.94576 5.61803 2.52428 -115.73491 892.47184
|
|
1590.0000 -120.91555 -115.33926 5.57629 2.51058 -115.92343 864.72709
|
|
1595.0000 -120.40451 -114.02157 6.38294 2.60512 -114.62326 933.41161
|
|
1600.0000 -119.25570 -113.78886 5.46684 2.61721 -114.45699 952.07566
|
|
1605.0000 -121.77667 -115.79039 5.98629 2.59925 -114.70395 977.66527
|
|
1610.0000 -122.73641 -117.84050 4.89591 2.42573 -117.09027 844.38001
|
|
1615.0000 -121.77170 -116.60860 5.16309 2.42375 -117.11746 828.49412
|
|
1620.0000 -120.23676 -113.67441 6.56235 2.55860 -115.26292 895.54098
|
|
1625.0000 -121.74991 -113.93803 7.81188 2.66285 -113.82925 953.31082
|
|
1630.0000 -122.04823 -115.98073 6.06749 2.61673 -114.46356 944.11689
|
|
1635.0000 -123.20528 -118.09841 5.10687 2.44465 -116.83001 822.68040
|
|
1640.0000 -122.92826 -116.66484 6.26343 2.37278 -117.81846 782.46848
|
|
1645.0000 -121.94216 -117.10143 4.84072 2.40204 -117.41602 844.66743
|
|
1650.0000 -122.80978 -116.97604 5.83374 2.44602 -116.81124 807.71098
|
|
1655.0000 -120.98837 -114.79696 6.19141 2.50411 -116.01235 892.02081
|
|
1660.0000 -120.66410 -114.80631 5.85779 2.59339 -114.78456 933.44327
|
|
1665.0000 -122.80403 -116.54537 6.25866 2.54662 -115.42772 875.09457
|
|
1670.0000 -123.56498 -117.93264 5.63235 2.40063 -117.43550 792.68887
|
|
1675.0000 -122.82225 -117.03558 5.78666 2.39134 -117.56322 794.94479
|
|
1680.0000 -122.59296 -116.25654 6.33641 2.48730 -116.24357 893.90048
|
|
1685.0000 -121.50771 -115.78253 5.72518 2.46105 -116.60449 856.39930
|
|
1690.0000 -121.46374 -116.10001 5.36373 2.48115 -116.32812 823.68612
|
|
1695.0000 -121.39104 -115.88974 5.50130 2.52775 -115.68729 923.95525
|
|
1700.0000 -121.98768 -117.30673 4.68095 2.43205 -117.00332 826.75090
|
|
1705.0000 -122.67089 -116.87190 5.79899 2.42465 -117.10518 816.18392
|
|
1710.0000 -121.21261 -116.53917 4.67343 2.49173 -116.18261 899.93378
|
|
1715.0000 -123.25146 -118.24460 5.00686 2.38060 -117.71092 791.37166
|
|
1720.0000 -122.90026 -117.31514 5.58512 2.37861 -117.73830 795.94577
|
|
1725.0000 -121.27657 -116.66833 4.60824 2.40354 -117.39548 814.73727
|
|
1730.0000 -121.30841 -115.32774 5.98066 2.48521 -116.27229 854.13597
|
|
1735.0000 -121.71337 -115.69194 6.02142 2.55633 -115.29418 912.59431
|
|
1740.0000 -121.60210 -115.47959 6.12251 2.53231 -115.62452 868.22334
|
|
1745.0000 -122.94398 -117.28218 5.66179 2.50605 -115.98571 878.72973
|
|
1750.0000 -123.21610 -116.40909 6.80701 2.42154 -117.14787 780.72658
|
|
FREEZING PROCESS: loop number 8 T-loop= 835.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.14806 -1.57453 0.06155
|
|
force_rgl> df(natom) 0.07639 0.10752 -0.80665
|
|
1755.0000 -120.04883 -114.08386 5.96497 2.56197 -115.21659 907.83637
|
|
1760.0000 -121.24575 -115.41056 5.83520 2.60741 -114.59174 959.08423
|
|
1765.0000 -122.21523 -116.56006 5.65518 2.47117 -116.46538 866.91649
|
|
1770.0000 -123.18312 -117.62540 5.55772 2.40232 -117.41228 818.98357
|
|
1775.0000 -123.82203 -117.99507 5.82696 2.38278 -117.68097 801.97171
|
|
1780.0000 -122.64606 -117.88008 4.76598 2.41833 -117.19203 820.87168
|
|
1785.0000 -123.35992 -117.90746 5.45246 2.39141 -117.56224 790.98673
|
|
1790.0000 -122.88018 -117.93999 4.94019 2.42101 -117.15514 814.99576
|
|
1795.0000 -123.46593 -116.84753 6.61840 2.40157 -117.42255 792.65500
|
|
1800.0000 -121.90205 -116.55759 5.34446 2.44759 -116.78960 851.30775
|
|
1805.0000 -122.05518 -116.87895 5.17623 2.41725 -117.20694 802.10522
|
|
1810.0000 -121.00798 -115.79532 5.21265 2.51632 -115.84450 885.12377
|
|
1815.0000 -122.47087 -115.63084 6.84003 2.51592 -115.84993 866.24435
|
|
1820.0000 -123.28481 -116.88567 6.39913 2.46824 -116.50565 852.18759
|
|
1825.0000 -121.45660 -115.99292 5.46368 2.45427 -116.69780 828.23451
|
|
1830.0000 -121.70922 -116.57262 5.13660 2.51691 -115.83629 852.40202
|
|
1835.0000 -123.17466 -117.48894 5.68572 2.49479 -116.14053 876.76964
|
|
1840.0000 -122.54293 -116.77635 5.76658 2.41159 -117.28476 808.40217
|
|
1845.0000 -120.81824 -115.07494 5.74331 2.49144 -116.18659 862.62138
|
|
1850.0000 -121.99637 -116.66666 5.32971 2.49844 -116.09033 886.41211
|
|
1855.0000 -122.50688 -117.25037 5.25651 2.41458 -117.24365 797.92463
|
|
1860.0000 -122.80022 -118.56683 4.23339 2.36737 -117.89290 752.39592
|
|
1865.0000 -122.00680 -117.08031 4.92649 2.40567 -117.36614 779.97000
|
|
1870.0000 -123.87726 -119.21438 4.66287 2.34933 -118.14099 780.38387
|
|
1875.0000 -122.06620 -117.18019 4.88601 2.39152 -117.56078 805.29375
|
|
1880.0000 -122.96865 -117.56637 5.40228 2.40011 -117.44263 814.57830
|
|
1885.0000 -123.81664 -118.79356 5.02307 2.35583 -118.05161 774.85474
|
|
1890.0000 -122.31666 -117.09921 5.21745 2.36329 -117.94894 770.14393
|
|
1895.0000 -122.84525 -118.03507 4.81018 2.38818 -117.60668 819.77245
|
|
1900.0000 -123.13395 -117.99719 5.13676 2.38658 -117.62874 797.83215
|
|
1905.0000 -122.38959 -116.80989 5.57970 2.43264 -116.99517 834.09690
|
|
1910.0000 -121.16252 -115.78187 5.38066 2.45702 -116.65995 825.28500
|
|
1915.0000 -121.07832 -114.94961 6.12872 2.55243 -115.34777 917.94204
|
|
1920.0000 -121.67331 -117.58837 4.08494 2.51675 -115.83847 859.92387
|
|
1925.0000 -122.16739 -116.93938 5.22801 2.36008 -117.99310 737.57315
|
|
1930.0000 -122.42258 -116.66351 5.75907 2.46112 -116.60359 854.28061
|
|
1935.0000 -121.57458 -115.20699 6.36759 2.54638 -115.43098 914.53257
|
|
1940.0000 -120.71392 -115.49587 5.21805 2.54133 -115.50054 890.08530
|
|
1945.0000 -121.73522 -117.19380 4.54142 2.50382 -116.01637 892.85433
|
|
1950.0000 -123.18753 -118.35238 4.83515 2.35848 -118.01515 772.76322
|
|
1955.0000 -121.50822 -115.94334 5.56488 2.43143 -117.01190 834.55716
|
|
1960.0000 -122.59047 -116.67158 5.91889 2.49699 -116.11030 889.04517
|
|
1965.0000 -122.08554 -116.75899 5.32656 2.51725 -115.83167 896.12704
|
|
1970.0000 -123.30715 -117.31863 5.98852 2.37796 -117.74725 761.52400
|
|
1975.0000 -123.40642 -116.99367 6.41276 2.40953 -117.31312 829.01048
|
|
1980.0000 -122.34517 -117.73629 4.60889 2.44105 -116.87961 842.43677
|
|
1985.0000 -123.23385 -116.58330 6.65054 2.42679 -117.07567 811.40770
|
|
1990.0000 -122.51814 -116.73657 5.78157 2.41269 -117.26957 810.50458
|
|
1995.0000 -122.83188 -116.64810 6.18378 2.42869 -117.04956 820.18393
|
|
2000.0000 -122.34154 -116.43706 5.90448 2.47291 -116.44142 887.28737
|
|
FREEZING PROCESS: loop number 9 T-loop= 810.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 810.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.75397 0.40254 -0.93359
|
|
force_rgl> df(natom) 0.97323 2.70420 -0.86932
|
|
2005.0000 -123.44055 -116.99181 6.44874 2.45278 -116.71820 837.81315
|
|
2010.0000 -123.72881 -118.08521 5.64360 2.39175 -117.55755 800.84600
|
|
2015.0000 -123.82905 -119.16870 4.66035 2.32832 -118.42991 743.24381
|
|
2020.0000 -122.55290 -117.29736 5.25555 2.38470 -117.65449 785.88247
|
|
2025.0000 -123.33677 -119.15717 4.17960 2.32991 -118.40809 721.81395
|
|
2030.0000 -123.27385 -118.40290 4.87095 2.28095 -119.08138 719.88885
|
|
2035.0000 -122.09113 -117.59424 4.49689 2.31870 -118.56217 743.54513
|
|
2040.0000 -122.59668 -117.90786 4.68882 2.39140 -117.56245 822.22878
|
|
2045.0000 -123.67084 -118.48220 5.18864 2.33906 -118.28225 741.73609
|
|
2050.0000 -121.98070 -116.10784 5.87286 2.38947 -117.58895 772.13991
|
|
2055.0000 -121.72163 -115.27430 6.44734 2.50196 -116.04191 891.84463
|
|
2060.0000 -121.48597 -115.74936 5.73662 2.50560 -115.99187 837.06038
|
|
2065.0000 -121.98863 -115.76349 6.22514 2.51365 -115.88109 882.31053
|
|
2070.0000 -123.46382 -117.41706 6.04676 2.44972 -116.76036 844.07041
|
|
2075.0000 -122.64017 -118.45030 4.18988 2.33375 -118.35518 748.77876
|
|
2080.0000 -123.18259 -118.61980 4.56279 2.32489 -118.47703 748.18817
|
|
2085.0000 -122.99231 -117.92266 5.06965 2.31231 -118.65010 722.58531
|
|
2090.0000 -122.96995 -116.59792 6.37203 2.40314 -117.40097 786.12690
|
|
2095.0000 -122.06915 -117.03638 5.03277 2.48303 -116.30219 881.31785
|
|
2100.0000 -123.68664 -118.34957 5.33707 2.39504 -117.51231 815.19549
|
|
2105.0000 -123.62623 -117.67451 5.95171 2.37537 -117.78287 788.90813
|
|
2110.0000 -123.30796 -117.89688 5.41108 2.37891 -117.73420 756.82743
|
|
2115.0000 -123.30090 -119.38140 3.91950 2.32639 -118.45644 725.55523
|
|
2120.0000 -123.14317 -118.18411 4.95907 2.31718 -118.58310 715.75505
|
|
2125.0000 -122.50280 -116.89264 5.61016 2.44535 -116.82043 839.07636
|
|
2130.0000 -121.67784 -117.32375 4.35409 2.43216 -117.00180 841.15990
|
|
2135.0000 -122.58474 -118.04864 4.53610 2.39490 -117.51429 808.50851
|
|
2140.0000 -123.84434 -117.77841 6.06593 2.36584 -117.91385 777.94362
|
|
2145.0000 -122.92228 -118.06958 4.85270 2.30634 -118.73215 724.07422
|
|
2150.0000 -123.68981 -119.07141 4.61841 2.31167 -118.65885 745.29413
|
|
2155.0000 -121.60901 -116.45241 5.15660 2.38277 -117.68107 821.78057
|
|
2160.0000 -122.83553 -117.88211 4.95342 2.47371 -116.43049 855.47429
|
|
2165.0000 -122.81382 -118.45664 4.35717 2.35653 -118.04194 778.27394
|
|
2170.0000 -121.92119 -117.05555 4.86563 2.42488 -117.10200 836.17491
|
|
2175.0000 -122.91753 -117.17042 5.74710 2.45683 -116.66255 830.71167
|
|
2180.0000 -124.23693 -117.81046 6.42647 2.40128 -117.42651 813.79838
|
|
2185.0000 -123.10629 -117.09760 6.00869 2.40890 -117.32179 789.52649
|
|
2190.0000 -123.20593 -117.71085 5.49508 2.38555 -117.64285 811.68872
|
|
2195.0000 -122.05154 -116.91891 5.13263 2.40534 -117.37063 830.24545
|
|
2200.0000 -122.28692 -116.45649 5.83043 2.44809 -116.78275 827.19286
|
|
2205.0000 -122.35770 -117.32359 5.03412 2.45965 -116.62385 837.04135
|
|
2210.0000 -121.80681 -116.67269 5.13412 2.46722 -116.51971 864.62390
|
|
2215.0000 -121.76616 -116.84533 4.92083 2.44029 -116.89004 812.75359
|
|
2220.0000 -122.98590 -118.02662 4.95929 2.41691 -117.21162 829.31232
|
|
2225.0000 -123.43241 -117.58183 5.85059 2.34505 -118.19983 779.51802
|
|
2230.0000 -123.62061 -117.43524 6.18538 2.34270 -118.23219 773.12256
|
|
2235.0000 -123.00056 -116.56363 6.43694 2.45737 -116.65514 852.84754
|
|
2240.0000 -122.63242 -116.29062 6.34180 2.42918 -117.04280 836.80338
|
|
2245.0000 -121.48114 -115.28903 6.19210 2.53978 -115.52179 920.36180
|
|
2250.0000 -121.61507 -116.42149 5.19358 2.54822 -115.40571 874.34223
|
|
FREEZING PROCESS: loop number 10 T-loop= 785.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 785.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.15001 -3.59976 4.29874
|
|
force_rgl> df(natom) 0.71367 1.66542 -0.98212
|
|
2255.0000 -122.73160 -117.50868 5.22292 2.45639 -116.66860 865.31646
|
|
2260.0000 -123.57179 -117.32803 6.24376 2.40893 -117.32132 835.08431
|
|
2265.0000 -123.55707 -117.82390 5.73317 2.30833 -118.70483 772.79552
|
|
2270.0000 -122.36570 -117.18699 5.17871 2.40613 -117.35980 822.88165
|
|
2275.0000 -123.98412 -118.03085 5.95327 2.36815 -117.88218 785.57490
|
|
2280.0000 -122.61467 -117.20166 5.41301 2.35310 -118.08914 792.54302
|
|
2285.0000 -123.44329 -118.97082 4.47247 2.31947 -118.55162 744.98612
|
|
2290.0000 -123.60746 -118.65164 4.95582 2.29679 -118.86356 722.26148
|
|
2295.0000 -122.73833 -117.96423 4.77409 2.31699 -118.58578 733.40007
|
|
2300.0000 -123.55391 -118.44034 5.11357 2.35270 -118.09455 754.24586
|
|
2305.0000 -123.44246 -118.29004 5.15242 2.39329 -117.53633 804.72159
|
|
2310.0000 -123.94599 -118.21884 5.72715 2.34372 -118.21804 759.14879
|
|
2315.0000 -122.79486 -118.59802 4.19684 2.33950 -118.27609 740.43864
|
|
2320.0000 -122.79231 -117.57692 5.21539 2.34240 -118.23630 713.75752
|
|
2325.0000 -122.15159 -117.47226 4.67933 2.39032 -117.57723 801.90671
|
|
2330.0000 -123.52290 -118.24704 5.27587 2.37617 -117.77182 799.43574
|
|
2335.0000 -123.45937 -117.55230 5.90708 2.36334 -117.94822 792.77631
|
|
2340.0000 -122.86101 -117.31469 5.54632 2.39120 -117.56518 823.94758
|
|
2345.0000 -121.40019 -115.76543 5.63475 2.43762 -116.92674 827.92928
|
|
2350.0000 -122.67906 -117.30354 5.37553 2.42964 -117.03653 810.00859
|
|
2355.0000 -121.37018 -116.39389 4.97629 2.45129 -116.73871 833.43769
|
|
2360.0000 -121.73094 -116.03380 5.69713 2.49918 -116.08020 873.71484
|
|
2365.0000 -122.95645 -117.62678 5.32967 2.44762 -116.78917 781.16379
|
|
2370.0000 -122.73495 -116.79900 5.93595 2.45520 -116.68498 839.65348
|
|
2375.0000 -123.80892 -118.11572 5.69320 2.34876 -118.14884 784.75700
|
|
2380.0000 -123.72073 -118.92650 4.79423 2.28099 -119.08077 743.11897
|
|
2385.0000 -122.82660 -117.65133 5.17527 2.31252 -118.64724 746.01749
|
|
2390.0000 -122.05501 -116.77290 5.28210 2.40561 -117.36701 842.17265
|
|
2395.0000 -121.99376 -117.05526 4.93850 2.41380 -117.25434 801.44856
|
|
2400.0000 -122.42145 -117.43127 4.99019 2.41284 -117.26755 793.78896
|
|
2405.0000 -123.92182 -119.09522 4.82659 2.32208 -118.51567 750.16799
|
|
2410.0000 -122.98771 -116.76578 6.22193 2.31833 -118.56723 737.46046
|
|
2415.0000 -122.40960 -116.78102 5.62858 2.44493 -116.82616 832.20870
|
|
2420.0000 -122.62801 -117.68201 4.94600 2.43104 -117.01721 807.04986
|
|
2425.0000 -122.23210 -117.01335 5.21875 2.38754 -117.61548 787.17466
|
|
2430.0000 -122.18921 -117.18039 5.00881 2.40513 -117.37359 789.39039
|
|
2435.0000 -123.86192 -118.91019 4.95173 2.34981 -118.13431 762.34069
|
|
2440.0000 -123.49003 -118.17853 5.31150 2.28828 -118.98057 753.28060
|
|
2445.0000 -124.25121 -119.63349 4.61773 2.35303 -118.09003 750.67823
|
|
2450.0000 -122.89955 -117.55731 5.34224 2.29470 -118.89221 747.24905
|
|
2455.0000 -122.80213 -117.12707 5.67507 2.42663 -117.07791 808.54571
|
|
2460.0000 -123.01451 -117.87988 5.13463 2.41193 -117.28010 806.63438
|
|
2465.0000 -123.15018 -118.72099 4.42919 2.30417 -118.76195 721.40295
|
|
2470.0000 -123.63993 -118.19357 5.44636 2.29210 -118.92805 761.07258
|
|
2475.0000 -123.17676 -117.88031 5.29645 2.36694 -117.89871 797.29192
|
|
2480.0000 -123.46069 -118.42807 5.03262 2.35938 -118.00274 793.42349
|
|
2485.0000 -123.10479 -117.49339 5.61140 2.40304 -117.40227 782.99968
|
|
2490.0000 -122.37079 -117.35509 5.01569 2.34369 -118.21849 746.40710
|
|
2495.0000 -122.00396 -116.04640 5.95756 2.40092 -117.43145 800.72024
|
|
2500.0000 -122.56437 -118.12170 4.44267 2.43659 -116.94091 803.21325
|
|
FREEZING PROCESS: loop number 11 T-loop= 760.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 760.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.21933 1.83383 -1.35176
|
|
force_rgl> df(natom) 2.33744 -7.89542 -1.60913
|
|
2505.0000 -124.15786 -120.09900 4.05887 2.22307 -119.87739 679.65535
|
|
2510.0000 -122.66251 -118.58401 4.07850 2.22352 -119.87120 680.60251
|
|
2515.0000 -124.07657 -118.15996 5.91661 2.26747 -119.26679 726.45452
|
|
2520.0000 -123.24564 -118.56154 4.68409 2.31763 -118.57685 771.66160
|
|
2525.0000 -123.89613 -118.89739 4.99875 2.31383 -118.62914 723.45891
|
|
2530.0000 -124.83141 -120.25812 4.57329 2.26333 -119.32363 671.40032
|
|
2535.0000 -123.25587 -119.22704 4.02883 2.23486 -119.71522 701.34626
|
|
2540.0000 -123.99957 -118.79114 5.20843 2.30994 -118.68266 725.08112
|
|
2545.0000 -123.85188 -119.04341 4.80847 2.27201 -119.20433 709.41168
|
|
2550.0000 -125.39880 -120.26496 5.13384 2.24827 -119.53073 711.49287
|
|
2555.0000 -123.52408 -118.31807 5.20601 2.26225 -119.33848 725.99005
|
|
2560.0000 -124.44730 -119.20798 5.23932 2.29820 -118.84408 724.42878
|
|
2565.0000 -121.64431 -115.99110 5.65320 2.39437 -117.52158 801.46520
|
|
2570.0000 -123.19828 -118.40496 4.79331 2.38047 -117.71268 753.68535
|
|
2575.0000 -123.99895 -118.93283 5.06612 2.28057 -119.08653 704.91599
|
|
2580.0000 -123.31269 -118.95358 4.35911 2.33993 -118.27021 747.39793
|
|
2585.0000 -123.36393 -119.02887 4.33506 2.27926 -119.10457 662.49143
|
|
2590.0000 -123.35841 -118.46938 4.88902 2.32579 -118.46463 742.95182
|
|
2595.0000 -123.50454 -118.52162 4.98292 2.33381 -118.35445 738.11807
|
|
2600.0000 -123.03640 -118.02967 5.00673 2.32360 -118.49483 753.82929
|
|
2605.0000 -122.29804 -117.48425 4.81379 2.40334 -117.39817 793.22926
|
|
2610.0000 -123.18148 -116.92197 6.25950 2.39659 -117.49104 822.47100
|
|
2615.0000 -122.96616 -117.97750 4.98866 2.39226 -117.55061 795.79829
|
|
2620.0000 -123.71163 -118.37931 5.33232 2.35466 -118.06771 767.38662
|
|
2625.0000 -123.04510 -117.35324 5.69186 2.36913 -117.86872 780.80152
|
|
2630.0000 -123.90150 -117.70309 6.19841 2.34127 -118.25173 773.56105
|
|
2635.0000 -123.09936 -117.36898 5.73037 2.40122 -117.42740 822.19453
|
|
2640.0000 -123.57266 -118.44521 5.12745 2.37217 -117.82682 771.06937
|
|
2645.0000 -122.41001 -116.52437 5.88563 2.38419 -117.66158 802.17389
|
|
2650.0000 -123.06756 -117.32545 5.74211 2.42022 -117.16602 832.20411
|
|
2655.0000 -124.05587 -118.83209 5.22378 2.42299 -117.12789 796.10682
|
|
2660.0000 -124.42122 -118.69892 5.72230 2.28295 -119.05388 736.30919
|
|
2665.0000 -122.07854 -116.73879 5.33975 2.35860 -118.01346 753.91019
|
|
2670.0000 -123.59945 -118.98754 4.61191 2.36966 -117.86142 776.80113
|
|
2675.0000 -122.87621 -117.44957 5.42664 2.34131 -118.25124 775.75197
|
|
2680.0000 -122.57673 -118.33974 4.23700 2.42596 -117.08706 801.56990
|
|
2685.0000 -123.95381 -119.72481 4.22900 2.29926 -118.82957 715.12934
|
|
2690.0000 -123.60090 -119.76116 3.83974 2.28786 -118.98630 721.92147
|
|
2695.0000 -123.87394 -119.98182 3.89213 2.24827 -119.53080 706.23892
|
|
2700.0000 -124.33817 -120.02135 4.31682 2.23196 -119.75509 677.36475
|
|
2705.0000 -123.68225 -119.79292 3.88933 2.27956 -119.10050 725.01524
|
|
2710.0000 -124.11374 -118.43357 5.68017 2.30157 -118.79776 743.02713
|
|
2715.0000 -122.89019 -117.19513 5.69505 2.33283 -118.36786 771.20100
|
|
2720.0000 -123.21526 -117.73661 5.47865 2.43861 -116.91309 833.54637
|
|
2725.0000 -122.60739 -117.48480 5.12259 2.38509 -117.64912 800.19287
|
|
2730.0000 -121.51526 -116.65628 4.85899 2.41619 -117.22148 802.08987
|
|
2735.0000 -122.59783 -117.45795 5.13989 2.40638 -117.35637 789.54251
|
|
2740.0000 -122.38184 -116.18054 6.20130 2.43084 -117.01997 815.64955
|
|
2745.0000 -122.88610 -117.03237 5.85373 2.46638 -116.53129 858.30622
|
|
2750.0000 -123.06684 -118.33198 4.73486 2.34837 -118.15421 778.64641
|
|
FREEZING PROCESS: loop number 12 T-loop= 735.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 735.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.23585 0.98781 0.13435
|
|
force_rgl> df(natom) 1.93813 -1.40256 -0.42683
|
|
2755.0000 -123.22260 -118.55537 4.66723 2.31243 -118.64846 735.57452
|
|
2760.0000 -123.14436 -118.22975 4.91461 2.33056 -118.39904 761.15951
|
|
2765.0000 -123.26696 -117.99174 5.27522 2.35389 -118.07827 788.70186
|
|
2770.0000 -123.39368 -118.73533 4.65836 2.35746 -118.02921 784.86476
|
|
2775.0000 -123.98408 -119.21890 4.76518 2.31651 -118.59230 720.50682
|
|
2780.0000 -123.91582 -118.94146 4.97436 2.27593 -119.15036 656.93017
|
|
2785.0000 -124.29440 -120.59492 3.69948 2.23984 -119.64676 659.06935
|
|
2790.0000 -124.16032 -118.72511 5.43521 2.29721 -118.85773 722.33325
|
|
2795.0000 -123.48912 -119.17097 4.31815 2.27602 -119.14921 708.16651
|
|
2800.0000 -124.08424 -118.54403 5.54022 2.27023 -119.22884 733.73051
|
|
2805.0000 -122.62787 -117.64383 4.98404 2.35252 -118.09708 788.94859
|
|
2810.0000 -122.81610 -118.02414 4.79196 2.32765 -118.43914 762.32145
|
|
2815.0000 -122.22383 -117.41946 4.80437 2.38023 -117.71594 766.07838
|
|
2820.0000 -122.39661 -117.25256 5.14404 2.41886 -117.18476 809.67831
|
|
2825.0000 -122.67709 -117.55069 5.12640 2.43616 -116.94680 807.04526
|
|
2830.0000 -122.96619 -117.44894 5.51725 2.40684 -117.35006 834.60637
|
|
2835.0000 -123.94868 -119.13487 4.81381 2.34925 -118.14210 800.31281
|
|
2840.0000 -123.93251 -119.92277 4.00974 2.25102 -119.49293 723.87867
|
|
2845.0000 -123.19435 -118.49018 4.70417 2.23574 -119.70310 685.65433
|
|
2850.0000 -123.80000 -119.31206 4.48794 2.27702 -119.13533 725.58590
|
|
2855.0000 -125.34152 -119.68484 5.65667 2.24521 -119.57290 715.77858
|
|
2860.0000 -124.51393 -119.91452 4.59940 2.22191 -119.89325 653.40204
|
|
2865.0000 -123.09079 -118.26105 4.82974 2.31303 -118.64012 745.14409
|
|
2870.0000 -124.17722 -119.81321 4.36402 2.29518 -118.88564 728.02171
|
|
2875.0000 -124.09071 -119.69968 4.39103 2.25363 -119.45704 693.23378
|
|
2880.0000 -124.06529 -118.92606 5.13923 2.26447 -119.30796 674.67263
|
|
2885.0000 -123.28775 -117.86988 5.41788 2.36282 -117.95544 788.28425
|
|
2890.0000 -123.28887 -117.76288 5.52599 2.36385 -117.94126 791.19576
|
|
2895.0000 -123.77164 -118.99155 4.78009 2.29289 -118.91708 718.08903
|
|
2900.0000 -124.86609 -120.11200 4.75410 2.24137 -119.62572 685.00563
|
|
2905.0000 -123.81908 -118.32472 5.49436 2.28386 -119.04135 742.24220
|
|
2910.0000 -124.08205 -119.40243 4.67963 2.31447 -118.62035 764.90088
|
|
2915.0000 -123.29348 -118.54175 4.75173 2.28817 -118.98209 731.99386
|
|
2920.0000 -123.06602 -118.90014 4.16588 2.28518 -119.02319 747.82646
|
|
2925.0000 -123.36948 -116.95814 6.41134 2.43869 -116.91203 828.89311
|
|
2930.0000 -123.55496 -117.94148 5.61348 2.38942 -117.58966 800.99376
|
|
2935.0000 -123.38350 -118.76363 4.61987 2.32374 -118.49281 747.66801
|
|
2940.0000 -124.02459 -118.60989 5.41470 2.27728 -119.13186 717.57655
|
|
2945.0000 -123.62160 -117.56148 6.06012 2.31733 -118.58097 735.99099
|
|
2950.0000 -124.12793 -118.30478 5.82315 2.33884 -118.28520 761.47564
|
|
2955.0000 -123.15429 -117.56522 5.58907 2.35628 -118.04532 772.12483
|
|
2960.0000 -122.53368 -117.29560 5.23808 2.40568 -117.36594 807.45874
|
|
2965.0000 -123.30746 -118.46126 4.84621 2.36229 -117.96272 753.83988
|
|
2970.0000 -123.34318 -117.35456 5.98862 2.35974 -117.99784 759.11328
|
|
2975.0000 -123.47924 -118.63519 4.84406 2.35231 -118.09991 764.19535
|
|
2980.0000 -122.59140 -118.22449 4.36691 2.33824 -118.29342 731.16723
|
|
2985.0000 -123.56383 -118.54868 5.01516 2.34057 -118.26147 751.55883
|
|
2990.0000 -122.45611 -117.86656 4.58955 2.33564 -118.32918 739.51665
|
|
2995.0000 -123.55436 -118.62906 4.92530 2.34855 -118.15171 744.43654
|
|
3000.0000 -123.38718 -116.70778 6.67939 2.42898 -117.04557 814.71277
|
|
FREEZING PROCESS: loop number 13 T-loop= 710.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 710.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58253 3.48496 -3.63730
|
|
force_rgl> df(natom) -0.67529 -0.67294 -0.60161
|
|
3005.0000 -122.66333 -117.87381 4.78951 2.39797 -117.47199 834.84482
|
|
3010.0000 -123.75529 -118.86522 4.89007 2.31333 -118.63610 730.21653
|
|
3015.0000 -123.17720 -118.63054 4.54666 2.25524 -119.43490 677.64488
|
|
3020.0000 -124.35074 -119.54697 4.80377 2.27838 -119.11670 706.84107
|
|
3025.0000 -124.21024 -119.77279 4.43745 2.20138 -120.17557 670.39952
|
|
3030.0000 -124.59609 -120.27666 4.31943 2.14949 -120.88918 599.32949
|
|
3035.0000 -124.15683 -118.86214 5.29469 2.30792 -118.71040 745.94864
|
|
3040.0000 -123.52601 -119.11484 4.41117 2.31482 -118.61558 721.50579
|
|
3045.0000 -124.63193 -120.31497 4.31695 2.22924 -119.79243 654.73038
|
|
3050.0000 -124.91907 -119.99274 4.92633 2.22054 -119.91215 681.22113
|
|
3055.0000 -123.81474 -119.11861 4.69612 2.21785 -119.94917 662.57521
|
|
3060.0000 -124.36671 -119.32200 5.04471 2.26375 -119.31789 700.42664
|
|
3065.0000 -122.98821 -117.69480 5.29340 2.31211 -118.65285 752.74061
|
|
3070.0000 -122.89912 -118.07491 4.82421 2.35478 -118.06604 770.65071
|
|
3075.0000 -123.66121 -118.42666 5.23455 2.33877 -118.28619 752.30783
|
|
3080.0000 -124.04422 -118.57409 5.47013 2.29721 -118.85770 747.73585
|
|
3085.0000 -123.28372 -118.04988 5.23384 2.27092 -119.21923 708.99063
|
|
3090.0000 -123.79411 -118.47804 5.31607 2.32231 -118.51257 746.98167
|
|
3095.0000 -123.68605 -119.56079 4.12526 2.32361 -118.49468 724.65321
|
|
3100.0000 -124.58603 -119.39572 5.19031 2.28862 -118.97588 716.58379
|
|
3105.0000 -124.22016 -119.49639 4.72377 2.23455 -119.71941 650.02770
|
|
3110.0000 -123.52764 -119.64121 3.88643 2.26507 -119.29979 679.90463
|
|
3115.0000 -123.23749 -118.21945 5.01804 2.26757 -119.26542 693.94211
|
|
3120.0000 -123.26660 -118.93406 4.33254 2.31306 -118.63972 710.19164
|
|
3125.0000 -125.00645 -119.74515 5.26130 2.30003 -118.81900 738.98930
|
|
3130.0000 -123.99025 -120.41321 3.57704 2.21561 -119.98000 634.62830
|
|
3135.0000 -125.58875 -121.01866 4.57009 2.18555 -120.39338 610.52688
|
|
3140.0000 -123.78059 -119.82950 3.95109 2.18307 -120.42749 646.82193
|
|
3145.0000 -123.74005 -118.96452 4.77553 2.30115 -118.80352 723.19992
|
|
3150.0000 -124.13333 -120.22958 3.90375 2.28231 -119.06265 700.25725
|
|
3155.0000 -122.90469 -119.27694 3.62776 2.24896 -119.52136 673.21342
|
|
3160.0000 -123.13314 -117.71992 5.41321 2.32983 -118.40915 745.81532
|
|
3165.0000 -123.58317 -118.23434 5.34882 2.34577 -118.18993 736.58877
|
|
3170.0000 -123.72438 -118.90720 4.81718 2.29758 -118.85260 731.38590
|
|
3175.0000 -123.70467 -119.86551 3.83917 2.24610 -119.56064 695.02680
|
|
3180.0000 -123.54280 -118.76702 4.77578 2.27975 -119.09790 695.23284
|
|
3185.0000 -122.90946 -118.34950 4.55997 2.30769 -118.71359 717.62548
|
|
3190.0000 -123.88094 -118.78615 5.09479 2.32989 -118.40827 751.19139
|
|
3195.0000 -124.35327 -119.57345 4.77982 2.25999 -119.36958 683.52512
|
|
3200.0000 -123.66693 -118.92238 4.74455 2.32273 -118.50681 752.81566
|
|
3205.0000 -124.34108 -119.19155 5.14953 2.31504 -118.61255 780.40512
|
|
3210.0000 -124.70380 -120.34362 4.36018 2.24023 -119.64135 706.59461
|
|
3215.0000 -123.62964 -118.63993 4.98970 2.25211 -119.47796 670.21217
|
|
3220.0000 -123.71297 -119.19446 4.51851 2.28457 -119.03153 712.01414
|
|
3225.0000 -124.65258 -120.34785 4.30473 2.19995 -120.19535 656.22927
|
|
3230.0000 -125.79587 -121.64495 4.15093 2.15724 -120.78272 606.09585
|
|
3235.0000 -124.18809 -119.87104 4.31705 2.15758 -120.77792 613.67751
|
|
3240.0000 -124.63479 -119.66945 4.96534 2.23903 -119.65781 663.02549
|
|
3245.0000 -124.24825 -120.92550 3.32275 2.18439 -120.40927 635.67648
|
|
3250.0000 -124.70774 -120.02180 4.68594 2.20978 -120.06012 660.99046
|
|
FREEZING PROCESS: loop number 14 T-loop= 685.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 685.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.81832 -2.39414 2.84077
|
|
force_rgl> df(natom) 0.92384 -1.05206 0.24951
|
|
3255.0000 -124.35236 -119.31622 5.03613 2.21041 -120.05150 667.09279
|
|
3260.0000 -122.60185 -118.87505 3.72680 2.27184 -119.20665 692.74767
|
|
3265.0000 -123.08878 -118.73835 4.35042 2.30145 -118.79947 726.54108
|
|
3270.0000 -123.33657 -118.47803 4.85854 2.29731 -118.85642 709.14845
|
|
3275.0000 -123.76259 -118.68700 5.07559 2.26882 -119.24812 673.70640
|
|
3280.0000 -123.51146 -119.10040 4.41106 2.31098 -118.66837 746.89919
|
|
3285.0000 -123.86381 -119.26471 4.59910 2.28707 -118.99712 715.07864
|
|
3290.0000 -124.33586 -119.53962 4.79624 2.30679 -118.72598 742.04744
|
|
3295.0000 -125.21869 -119.77363 5.44506 2.21766 -119.95174 689.99593
|
|
3300.0000 -125.23053 -121.42170 3.80883 2.13346 -121.10975 600.61400
|
|
3305.0000 -125.06462 -121.07407 3.99055 2.13747 -121.05453 582.01560
|
|
3310.0000 -124.65297 -120.03562 4.61735 2.19210 -120.30326 637.08033
|
|
3315.0000 -124.55801 -119.53379 5.02422 2.19863 -120.21351 661.72306
|
|
3320.0000 -124.49425 -118.94219 5.55206 2.27148 -119.21153 723.27098
|
|
3325.0000 -123.33755 -118.25883 5.07872 2.32143 -118.52464 750.70331
|
|
3330.0000 -123.13335 -118.16135 4.97200 2.36573 -117.91541 762.75336
|
|
3335.0000 -123.95208 -119.07222 4.87986 2.29434 -118.89725 716.30084
|
|
3340.0000 -124.19779 -120.07444 4.12335 2.24949 -119.51404 678.42849
|
|
3345.0000 -124.23344 -119.73093 4.50251 2.21493 -119.98930 658.42355
|
|
3350.0000 -124.23058 -120.31174 3.91885 2.19939 -120.20303 671.09199
|
|
3355.0000 -124.23343 -119.49517 4.73826 2.19998 -120.19493 646.27225
|
|
3360.0000 -123.82205 -118.78793 5.03412 2.25665 -119.41549 681.94980
|
|
3365.0000 -123.91245 -119.74416 4.16830 2.27199 -119.20456 710.06416
|
|
3370.0000 -123.23708 -118.80876 4.42832 2.27547 -119.15668 704.55387
|
|
3375.0000 -124.30752 -119.65618 4.65134 2.26911 -119.24422 704.35581
|
|
3380.0000 -124.54108 -120.57309 3.96799 2.21202 -120.02934 676.49597
|
|
3385.0000 -124.73222 -121.39803 3.33419 2.13767 -121.05182 620.21989
|
|
3390.0000 -125.13409 -120.66216 4.47194 2.16362 -120.69499 636.94955
|
|
3395.0000 -125.47766 -121.16864 4.30902 2.12558 -121.21807 608.68979
|
|
3400.0000 -124.93173 -120.65556 4.27617 2.14406 -120.96386 591.24729
|
|
3405.0000 -123.86429 -118.97858 4.88571 2.26273 -119.33188 705.07697
|
|
3410.0000 -123.66701 -119.58029 4.08672 2.25700 -119.41078 719.69309
|
|
3415.0000 -125.25869 -120.84862 4.41007 2.19507 -120.26243 667.43628
|
|
3420.0000 -124.80950 -120.75661 4.05289 2.19882 -120.21082 689.23391
|
|
3425.0000 -124.04736 -119.81282 4.23454 2.22274 -119.88188 648.68491
|
|
3430.0000 -125.40278 -120.45345 4.94933 2.22163 -119.89714 661.64195
|
|
3435.0000 -123.82146 -120.09715 3.72431 2.20541 -120.12015 648.48491
|
|
3440.0000 -122.68717 -118.29865 4.38852 2.25453 -119.44467 691.21353
|
|
3445.0000 -124.23483 -120.19360 4.04122 2.30032 -118.81491 745.57877
|
|
3450.0000 -123.24741 -119.61584 3.63158 2.21605 -119.97384 649.88778
|
|
3455.0000 -124.56716 -119.05212 5.51504 2.20963 -120.06223 661.73175
|
|
3460.0000 -124.92259 -119.21574 5.70685 2.26234 -119.33729 724.62291
|
|
3465.0000 -123.73408 -119.60695 4.12713 2.25185 -119.48155 686.91243
|
|
3470.0000 -124.34638 -119.97684 4.36954 2.22427 -119.86077 670.18697
|
|
3475.0000 -123.58666 -118.33483 5.25183 2.22848 -119.80290 668.68655
|
|
3480.0000 -122.72913 -119.33961 3.38951 2.30341 -118.77249 731.14881
|
|
3485.0000 -123.80881 -120.17129 3.63751 2.19925 -120.20498 679.69360
|
|
3490.0000 -125.23664 -119.47920 5.75744 2.26744 -119.26715 723.90156
|
|
3495.0000 -124.98366 -120.60442 4.37925 2.22647 -119.83061 678.75708
|
|
3500.0000 -123.97063 -119.92055 4.05007 2.21756 -119.95309 679.19376
|
|
FREEZING PROCESS: loop number 15 T-loop= 660.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 660.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06262 -1.69248 2.98240
|
|
force_rgl> df(natom) -2.14036 2.03504 -2.43391
|
|
3505.0000 -125.65932 -121.98251 3.67681 2.15131 -120.86424 615.79946
|
|
3510.0000 -123.72230 -119.44767 4.27463 2.20468 -120.13027 681.64246
|
|
3515.0000 -123.64953 -119.45125 4.19829 2.26406 -119.31366 680.75501
|
|
3520.0000 -125.71103 -121.23181 4.47922 2.22670 -119.82741 673.81852
|
|
3525.0000 -124.19821 -120.77070 3.42751 2.13720 -121.05823 596.18851
|
|
3530.0000 -125.12083 -121.47385 3.64698 2.16325 -120.69994 634.22237
|
|
3535.0000 -126.16400 -121.30021 4.86378 2.08805 -121.73422 579.58058
|
|
3540.0000 -125.07424 -120.70651 4.36774 2.15295 -120.84166 622.83848
|
|
3545.0000 -125.38216 -120.58983 4.79233 2.15282 -120.84340 639.17139
|
|
3550.0000 -124.30403 -120.74811 3.55592 2.17249 -120.57294 588.69998
|
|
3555.0000 -124.22731 -120.53775 3.68956 2.15910 -120.75703 617.38327
|
|
3560.0000 -124.72225 -120.79703 3.92523 2.15223 -120.85153 612.02574
|
|
3565.0000 -125.16639 -121.26057 3.90581 2.15228 -120.85084 612.31985
|
|
3570.0000 -122.78048 -118.52262 4.25786 2.20988 -120.05879 669.22530
|
|
3575.0000 -124.67434 -119.60550 5.06884 2.26514 -119.29873 685.69547
|
|
3580.0000 -125.06165 -120.91984 4.14181 2.19684 -120.23811 637.96113
|
|
3585.0000 -123.37510 -119.50078 3.87431 2.20530 -120.12176 654.08935
|
|
3590.0000 -123.88166 -119.82421 4.05745 2.22531 -119.84659 678.37196
|
|
3595.0000 -124.42000 -120.23863 4.18137 2.18377 -120.41783 617.01039
|
|
3600.0000 -124.40249 -120.61144 3.79105 2.18114 -120.45393 629.53920
|
|
3605.0000 -124.67658 -119.58134 5.09524 2.17997 -120.47013 640.38514
|
|
3610.0000 -124.08363 -118.70339 5.38024 2.29522 -118.88515 738.11647
|
|
3615.0000 -124.41498 -120.15612 4.25886 2.29614 -118.87239 762.25427
|
|
3620.0000 -124.82696 -120.43664 4.39032 2.19661 -120.24121 650.70536
|
|
3625.0000 -125.06410 -121.10457 3.95953 2.13230 -121.12565 612.83054
|
|
3630.0000 -125.37524 -121.17288 4.20236 2.14424 -120.96141 588.03960
|
|
3635.0000 -124.01971 -119.74046 4.27925 2.16049 -120.73798 606.48239
|
|
3640.0000 -123.75072 -118.68560 5.06512 2.26926 -119.24209 726.64070
|
|
3645.0000 -124.40300 -120.45780 3.94520 2.24216 -119.61478 707.01102
|
|
3650.0000 -125.35046 -122.02190 3.32856 2.09737 -121.60600 610.60097
|
|
3655.0000 -125.60450 -122.04141 3.56309 2.05558 -122.18068 560.09957
|
|
3660.0000 -125.24175 -121.08830 4.15345 2.09394 -121.65324 622.00734
|
|
3665.0000 -123.78920 -120.10937 3.67983 2.18227 -120.43848 671.79714
|
|
3670.0000 -123.18131 -118.66192 4.51938 2.26031 -119.36523 713.99360
|
|
3675.0000 -122.95729 -118.40476 4.55253 2.30642 -118.73113 741.10434
|
|
3680.0000 -123.86457 -118.85442 5.01015 2.30773 -118.71312 772.57749
|
|
3685.0000 -123.73302 -119.01056 4.72246 2.30783 -118.71174 729.73245
|
|
3690.0000 -124.43930 -120.12800 4.31130 2.24543 -119.56977 678.92353
|
|
3695.0000 -124.27878 -120.31022 3.96856 2.16211 -120.71569 636.32696
|
|
3700.0000 -125.07594 -119.18029 5.89565 2.22367 -119.86902 652.59445
|
|
3705.0000 -125.09084 -120.95167 4.13917 2.20930 -120.06668 661.16266
|
|
3710.0000 -124.58896 -119.36281 5.22615 2.17615 -120.52262 627.31474
|
|
3715.0000 -123.90099 -120.07235 3.82863 2.22124 -119.90245 647.94165
|
|
3720.0000 -124.31033 -119.10752 5.20281 2.26613 -119.28516 708.14903
|
|
3725.0000 -124.20216 -120.01486 4.18730 2.25625 -119.42107 700.43951
|
|
3730.0000 -124.10582 -119.52037 4.58545 2.23163 -119.75955 670.91801
|
|
3735.0000 -122.87481 -118.73970 4.13511 2.29451 -118.89491 722.63484
|
|
3740.0000 -123.77230 -119.68007 4.09222 2.25989 -119.37091 647.34260
|
|
3745.0000 -124.88378 -120.21834 4.66544 2.20094 -120.18170 654.75796
|
|
3750.0000 -124.42228 -120.75384 3.66844 2.16632 -120.65777 611.96450
|
|
FREEZING PROCESS: loop number 16 T-loop= 635.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 635.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.44048 -2.38385 -1.05199
|
|
force_rgl> df(natom) -2.17219 -0.97729 -1.00923
|
|
3755.0000 -124.50793 -120.68488 3.82305 2.16534 -120.67128 622.66980
|
|
3760.0000 -124.73683 -120.88988 3.84695 2.13565 -121.07958 605.21956
|
|
3765.0000 -124.35339 -120.29334 4.06005 2.15831 -120.76793 601.72664
|
|
3770.0000 -124.56262 -119.77754 4.78507 2.19497 -120.26374 648.12678
|
|
3775.0000 -124.61367 -120.57732 4.03635 2.23754 -119.67828 689.49321
|
|
3780.0000 -124.25952 -120.49079 3.76874 2.18878 -120.34887 667.88902
|
|
3785.0000 -124.66243 -120.04019 4.62224 2.18091 -120.45720 631.39687
|
|
3790.0000 -123.73289 -119.23988 4.49302 2.20868 -120.07529 658.64759
|
|
3795.0000 -124.39136 -120.08165 4.30971 2.24517 -119.57346 667.32749
|
|
3800.0000 -125.73427 -121.41985 4.31442 2.16986 -120.60911 636.73180
|
|
3805.0000 -125.17190 -121.53099 3.64091 2.12073 -121.28481 590.16218
|
|
3810.0000 -125.25549 -120.60294 4.65255 2.15157 -120.86058 632.04951
|
|
3815.0000 -125.27804 -119.90424 5.37380 2.16980 -120.60994 641.00162
|
|
3820.0000 -124.09298 -119.94220 4.15079 2.24738 -119.54301 703.68246
|
|
3825.0000 -123.14909 -118.18933 4.95976 2.26291 -119.32937 688.76665
|
|
3830.0000 -123.05371 -119.27584 3.77787 2.31948 -118.55140 733.15428
|
|
3835.0000 -124.00283 -119.39602 4.60681 2.29015 -118.95483 681.47070
|
|
3840.0000 -124.12078 -119.44310 4.67768 2.20696 -120.09886 647.89660
|
|
3845.0000 -124.10797 -119.24192 4.86606 2.26851 -119.25243 678.16962
|
|
3850.0000 -123.38909 -119.52773 3.86136 2.25349 -119.45893 675.85726
|
|
3855.0000 -124.29182 -119.55106 4.74076 2.26092 -119.35679 682.13855
|
|
3860.0000 -124.37510 -120.06599 4.30910 2.23309 -119.73952 681.80444
|
|
3865.0000 -124.91463 -121.16354 3.75109 2.17224 -120.57636 612.99209
|
|
3870.0000 -124.12543 -119.88904 4.23639 2.14396 -120.96526 582.69935
|
|
3875.0000 -124.70881 -120.25973 4.44908 2.21283 -120.01822 680.01783
|
|
3880.0000 -123.86383 -119.47047 4.39336 2.19056 -120.32449 640.32895
|
|
3885.0000 -123.96099 -119.75769 4.20331 2.22844 -119.80351 657.04517
|
|
3890.0000 -125.21973 -120.78978 4.42995 2.17708 -120.50980 645.41758
|
|
3895.0000 -125.04686 -121.63880 3.40806 2.15995 -120.74539 655.07103
|
|
3900.0000 -125.49530 -121.29766 4.19764 2.11296 -121.39162 585.16460
|
|
3905.0000 -124.15171 -120.09075 4.06096 2.16837 -120.62954 642.17064
|
|
3910.0000 -123.73367 -118.86789 4.86578 2.22074 -119.90933 653.88983
|
|
3915.0000 -123.66029 -119.52364 4.13665 2.27675 -119.13917 723.39458
|
|
3920.0000 -125.41158 -120.99407 4.41750 2.22126 -119.90217 679.77250
|
|
3925.0000 -124.70790 -121.00303 3.70486 2.15895 -120.75915 624.96980
|
|
3930.0000 -123.79886 -119.19752 4.60135 2.21793 -119.94805 677.59326
|
|
3935.0000 -123.58129 -119.25177 4.32952 2.32556 -118.46790 769.65071
|
|
3940.0000 -124.01366 -119.47477 4.53889 2.21307 -120.01489 673.41029
|
|
3945.0000 -125.71374 -120.98580 4.72794 2.15961 -120.75002 645.34535
|
|
3950.0000 -124.79292 -120.92273 3.87019 2.17455 -120.54463 644.51230
|
|
3955.0000 -125.68352 -121.37937 4.30415 2.12471 -121.23005 595.82428
|
|
3960.0000 -125.34419 -119.94849 5.39570 2.14534 -120.94633 632.41988
|
|
3965.0000 -124.28100 -120.52903 3.75197 2.20785 -120.08658 665.55463
|
|
3970.0000 -124.77978 -120.59586 4.18393 2.16866 -120.62563 620.59214
|
|
3975.0000 -125.47836 -121.34430 4.13405 2.19482 -120.26583 663.74667
|
|
3980.0000 -124.71705 -120.24307 4.47398 2.17259 -120.57162 617.88183
|
|
3985.0000 -124.31333 -120.16409 4.14924 2.20873 -120.07450 663.59387
|
|
3990.0000 -125.37668 -120.85502 4.52166 2.18100 -120.45594 638.91991
|
|
3995.0000 -125.19025 -121.57780 3.61245 2.13420 -121.09958 615.01227
|
|
4000.0000 -125.24917 -121.43180 3.81737 2.07074 -121.97228 565.59128
|
|
FREEZING PROCESS: loop number 17 T-loop= 610.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 610.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28760 -0.52085 1.95606
|
|
force_rgl> df(natom) 0.88916 0.43269 -0.51768
|
|
4005.0000 -125.53443 -121.67676 3.85767 2.08819 -121.73232 563.79087
|
|
4010.0000 -124.74752 -120.72472 4.02280 2.11572 -121.35362 578.30845
|
|
4015.0000 -124.75478 -120.68257 4.07221 2.20142 -120.17514 653.89778
|
|
4020.0000 -125.38252 -121.14367 4.23885 2.15721 -120.78301 620.61248
|
|
4025.0000 -124.93354 -121.28416 3.64938 2.14039 -121.01437 589.61574
|
|
4030.0000 -125.54342 -121.81127 3.73215 2.13118 -121.14100 577.16853
|
|
4035.0000 -125.86402 -121.85061 4.01340 2.07748 -121.87960 575.54305
|
|
4040.0000 -125.86782 -122.14395 3.72387 2.08440 -121.78444 578.78569
|
|
4045.0000 -125.38101 -121.89652 3.48449 2.06549 -122.04449 547.58250
|
|
4050.0000 -125.82054 -122.23799 3.58255 2.04985 -122.25948 543.47746
|
|
4055.0000 -124.93264 -121.10017 3.83248 2.12018 -121.29236 599.65025
|
|
4060.0000 -125.36178 -121.32346 4.03832 2.12210 -121.26591 608.33203
|
|
4065.0000 -125.31337 -121.43637 3.87701 2.08469 -121.78037 579.61851
|
|
4070.0000 -125.29163 -121.38226 3.90936 2.09494 -121.63948 570.98673
|
|
4075.0000 -124.76498 -120.79144 3.97354 2.14239 -120.98683 619.26021
|
|
4080.0000 -124.82273 -120.84569 3.97704 2.18744 -120.36739 691.68998
|
|
4085.0000 -125.24548 -120.31632 4.92916 2.18562 -120.39235 630.74401
|
|
4090.0000 -124.62351 -120.54162 4.08190 2.15099 -120.86861 599.08482
|
|
4095.0000 -126.63519 -122.93950 3.69569 2.11098 -121.41882 597.55887
|
|
4100.0000 -125.69825 -121.27826 4.41999 2.05469 -122.19303 570.79079
|
|
4105.0000 -125.33982 -121.74308 3.59674 2.06947 -121.98975 543.97540
|
|
4110.0000 -126.01516 -121.44698 4.56818 2.10986 -121.43422 608.51709
|
|
4115.0000 -125.56890 -121.49312 4.07578 2.08526 -121.77261 578.71259
|
|
4120.0000 -125.31470 -120.65266 4.66204 2.15012 -120.88064 604.39730
|
|
4125.0000 -125.06339 -121.24625 3.81714 2.14642 -120.93144 624.11598
|
|
4130.0000 -124.44026 -120.67434 3.76592 2.13936 -121.02855 605.61510
|
|
4135.0000 -124.93168 -121.71725 3.21443 2.14122 -121.00293 595.77446
|
|
4140.0000 -125.42686 -120.33980 5.08706 2.13644 -121.06866 597.52255
|
|
4145.0000 -123.37139 -118.77608 4.59531 2.22747 -119.81688 693.70117
|
|
4150.0000 -125.01788 -120.89736 4.12052 2.22856 -119.80181 692.28098
|
|
4155.0000 -125.55996 -122.03584 3.52412 2.13301 -121.11586 611.31371
|
|
4160.0000 -124.42321 -120.37321 4.05000 2.11729 -121.33212 567.87071
|
|
4165.0000 -124.44383 -120.07799 4.36584 2.20498 -120.12606 654.97608
|
|
4170.0000 -123.88842 -119.81201 4.07641 2.23818 -119.66953 673.03659
|
|
4175.0000 -125.23916 -121.34996 3.88920 2.18954 -120.33851 639.96840
|
|
4180.0000 -125.01168 -121.32214 3.68954 2.08612 -121.76070 557.80309
|
|
4185.0000 -124.19995 -120.72377 3.47618 2.16574 -120.66572 627.10672
|
|
4190.0000 -125.34579 -120.92904 4.41675 2.18318 -120.42599 656.31796
|
|
4195.0000 -125.28357 -120.94873 4.33483 2.14663 -120.92856 616.79992
|
|
4200.0000 -125.11453 -120.83149 4.28304 2.16871 -120.62490 644.78402
|
|
4205.0000 -124.49541 -120.59376 3.90165 2.16010 -120.74331 597.38859
|
|
4210.0000 -124.36525 -120.67981 3.68544 2.18662 -120.37855 639.46617
|
|
4215.0000 -124.80917 -120.82344 3.98573 2.16461 -120.68131 629.46281
|
|
4220.0000 -124.68489 -120.68430 4.00059 2.17331 -120.56173 643.90523
|
|
4225.0000 -124.27979 -120.19745 4.08234 2.18089 -120.45739 634.70509
|
|
4230.0000 -123.15577 -119.33724 3.81853 2.25656 -119.41671 677.46342
|
|
4235.0000 -123.91101 -119.76364 4.14738 2.24549 -119.56903 662.74264
|
|
4240.0000 -124.26356 -120.43661 3.82695 2.21932 -119.92896 644.98830
|
|
4245.0000 -123.46538 -119.84855 3.61682 2.20397 -120.14007 639.86683
|
|
4250.0000 -124.59443 -120.60862 3.98581 2.17080 -120.59611 603.69409
|
|
FREEZING PROCESS: loop number 18 T-loop= 585.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 585.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.55140 4.79083 3.12348
|
|
force_rgl> df(natom) 3.19801 -0.34474 1.03026
|
|
4255.0000 -124.53624 -120.67796 3.85828 2.14973 -120.88593 599.76807
|
|
4260.0000 -124.94185 -120.73730 4.20455 2.17537 -120.53337 640.87355
|
|
4265.0000 -125.14232 -121.01553 4.12680 2.15569 -120.80397 607.36782
|
|
4270.0000 -124.76709 -120.51098 4.25611 2.12527 -121.22233 608.81005
|
|
4275.0000 -125.27148 -121.26665 4.00483 2.13291 -121.11723 625.70991
|
|
4280.0000 -124.87159 -120.83922 4.03236 2.15110 -120.86715 633.72371
|
|
4285.0000 -125.67905 -121.61449 4.06455 2.12678 -121.20162 608.87076
|
|
4290.0000 -124.89607 -121.92986 2.96621 2.09210 -121.67850 571.75270
|
|
4295.0000 -124.81148 -121.60227 3.20921 2.09112 -121.69196 535.02925
|
|
4300.0000 -125.43431 -121.54747 3.88684 2.07887 -121.86050 554.17874
|
|
4305.0000 -126.11315 -122.39864 3.71451 2.09458 -121.64437 555.88764
|
|
4310.0000 -125.28013 -121.31739 3.96274 2.08809 -121.73366 571.58356
|
|
4315.0000 -124.74560 -120.87762 3.86798 2.15538 -120.80824 578.67941
|
|
4320.0000 -124.75174 -120.35627 4.39547 2.15913 -120.75662 611.52833
|
|
4325.0000 -125.35726 -121.52134 3.83592 2.14592 -120.93835 610.72238
|
|
4330.0000 -126.38728 -123.05209 3.33519 2.01489 -122.74038 518.09464
|
|
4335.0000 -125.97597 -122.38165 3.59433 2.01119 -122.79114 521.58698
|
|
4340.0000 -124.68167 -121.34642 3.33525 2.05647 -122.16851 559.65524
|
|
4345.0000 -124.70324 -120.47185 4.23139 2.17087 -120.59521 641.09265
|
|
4350.0000 -125.28265 -121.50167 3.78098 2.13176 -121.13304 576.75658
|
|
4355.0000 -125.25032 -121.01255 4.23777 2.09470 -121.64279 577.26625
|
|
4360.0000 -125.78879 -121.29534 4.49345 2.11690 -121.33740 585.34896
|
|
4365.0000 -124.41209 -121.19119 3.22090 2.17077 -120.59659 638.43691
|
|
4370.0000 -125.28139 -121.57180 3.70958 2.09081 -121.69628 561.80960
|
|
4375.0000 -124.88632 -121.37622 3.51010 2.10501 -121.50099 584.11827
|
|
4380.0000 -125.57099 -121.89794 3.67305 2.11654 -121.34243 582.16424
|
|
4385.0000 -125.34709 -121.38001 3.96707 2.11953 -121.30127 570.37952
|
|
4390.0000 -126.14706 -122.38472 3.76234 2.08006 -121.84405 579.75718
|
|
4395.0000 -124.65479 -121.15709 3.49771 2.09463 -121.64368 587.54376
|
|
4400.0000 -125.15112 -121.00113 4.14999 2.13323 -121.11280 612.57281
|
|
4405.0000 -125.38649 -120.70438 4.68211 2.15335 -120.83619 625.29415
|
|
4410.0000 -123.95192 -120.55757 3.39435 2.16504 -120.67542 635.30982
|
|
4415.0000 -125.59276 -122.03505 3.55771 2.12955 -121.16350 590.32664
|
|
4420.0000 -124.63655 -120.97571 3.66085 2.10771 -121.46383 589.90981
|
|
4425.0000 -124.80716 -121.08539 3.72177 2.14047 -121.01325 568.13843
|
|
4430.0000 -124.96002 -121.26222 3.69780 2.13869 -121.03773 600.11625
|
|
4435.0000 -125.45727 -122.08738 3.36988 2.07272 -121.94505 560.74680
|
|
4440.0000 -125.69531 -121.48469 4.21062 2.06747 -122.01715 539.52101
|
|
4445.0000 -124.69374 -120.75905 3.93469 2.12868 -121.17538 607.65296
|
|
4450.0000 -124.81383 -122.00643 2.80740 2.12191 -121.26850 583.07524
|
|
4455.0000 -125.88240 -122.66512 3.21728 2.04255 -122.35997 512.15119
|
|
4460.0000 -125.14963 -121.22516 3.92448 2.04996 -122.25799 532.50338
|
|
4465.0000 -124.98893 -121.11984 3.86909 2.11042 -121.42659 580.05779
|
|
4470.0000 -125.83427 -121.53266 4.30161 2.10749 -121.46680 588.65044
|
|
4475.0000 -124.98172 -121.51351 3.46821 2.12230 -121.26311 607.37351
|
|
4480.0000 -125.04841 -121.31432 3.73410 2.08640 -121.75690 571.74408
|
|
4485.0000 -125.22762 -121.56791 3.65971 2.13944 -121.02747 625.60527
|
|
4490.0000 -125.00345 -121.03978 3.96367 2.10932 -121.44169 582.83119
|
|
4495.0000 -125.17274 -121.48787 3.68487 2.12324 -121.25020 615.78870
|
|
4500.0000 -125.44284 -121.83337 3.60947 2.11221 -121.40197 592.84502
|
|
FREEZING PROCESS: loop number 19 T-loop= 560.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 560.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.22035 1.63584 0.07907
|
|
force_rgl> df(natom) 1.57642 -1.59323 -2.51777
|
|
4505.0000 -125.35512 -120.99441 4.36070 2.10217 -121.53998 579.75178
|
|
4510.0000 -124.92534 -121.15846 3.76688 2.14156 -120.99830 605.35477
|
|
4515.0000 -125.18310 -121.20489 3.97821 2.11077 -121.42174 559.45637
|
|
4520.0000 -125.75672 -121.43369 4.32303 2.13049 -121.15056 607.50820
|
|
4525.0000 -124.70624 -120.67288 4.03336 2.15233 -120.85019 626.40673
|
|
4530.0000 -124.67056 -121.60292 3.06764 2.11631 -121.34555 608.52877
|
|
4535.0000 -125.80863 -121.73501 4.07361 2.08474 -121.77966 581.20423
|
|
4540.0000 -125.59486 -122.07950 3.51536 2.08950 -121.71428 572.16709
|
|
4545.0000 -125.19256 -121.19000 4.00256 2.10166 -121.54696 588.42360
|
|
4550.0000 -126.25899 -122.48952 3.76947 2.08158 -121.82311 562.43330
|
|
4555.0000 -125.07820 -121.17482 3.90337 2.06370 -122.06902 555.33448
|
|
4560.0000 -125.87306 -122.18018 3.69288 2.08239 -121.81207 566.07587
|
|
4565.0000 -125.65878 -122.65173 3.00705 2.04880 -122.27400 550.85576
|
|
4570.0000 -125.77664 -121.53531 4.24133 2.05133 -122.23922 555.39624
|
|
4575.0000 -124.38399 -120.83762 3.54637 2.13778 -121.05035 597.31121
|
|
4580.0000 -124.16571 -120.26733 3.89838 2.20840 -120.07915 663.04174
|
|
4585.0000 -124.51250 -120.49619 4.01631 2.18217 -120.43988 628.64417
|
|
4590.0000 -124.78448 -121.18841 3.59607 2.18583 -120.38946 608.57626
|
|
4595.0000 -125.78086 -121.83717 3.94369 2.12528 -121.22220 624.90115
|
|
4600.0000 -125.80449 -122.48593 3.31856 2.06052 -122.11275 545.08017
|
|
4605.0000 -126.19649 -121.96526 4.23124 2.05494 -122.18953 542.74190
|
|
4610.0000 -125.30360 -121.54324 3.76036 2.09878 -121.58663 574.10413
|
|
4615.0000 -125.25517 -122.19442 3.06076 2.05715 -122.15911 551.68781
|
|
4620.0000 -126.04972 -122.56114 3.48858 2.06569 -122.04170 555.65098
|
|
4625.0000 -125.22348 -121.61025 3.61324 2.06309 -122.07744 570.41329
|
|
4630.0000 -125.55111 -121.64786 3.90326 2.08841 -121.72922 593.97511
|
|
4635.0000 -125.72472 -122.13540 3.58932 2.06273 -122.08234 548.51231
|
|
4640.0000 -124.65825 -120.51939 4.13886 2.10851 -121.45287 575.87477
|
|
4645.0000 -124.85710 -120.80837 4.04873 2.15902 -120.75811 627.90755
|
|
4650.0000 -125.29461 -122.37740 2.91720 2.08656 -121.75473 569.95916
|
|
4655.0000 -126.09767 -122.59006 3.50761 2.00895 -122.82203 515.44461
|
|
4660.0000 -125.64770 -122.44051 3.20718 2.05404 -122.20190 547.29055
|
|
4665.0000 -124.87124 -121.65968 3.21156 2.06809 -122.00874 526.04982
|
|
4670.0000 -124.92074 -120.97059 3.95015 2.12379 -121.24268 582.40772
|
|
4675.0000 -125.41447 -121.66910 3.74537 2.13710 -121.05958 586.54519
|
|
4680.0000 -126.01875 -122.07499 3.94377 2.08832 -121.73043 593.43278
|
|
4685.0000 -126.28631 -123.56539 2.72091 2.00689 -122.85030 522.17635
|
|
4690.0000 -126.63519 -122.87157 3.76362 1.97703 -123.26102 492.55815
|
|
4695.0000 -125.51940 -122.37005 3.14934 2.05193 -122.23100 561.71088
|
|
4700.0000 -126.12992 -122.59096 3.53896 2.04564 -122.31741 550.06420
|
|
4705.0000 -126.79467 -123.59574 3.19893 1.97402 -123.30236 500.17816
|
|
4710.0000 -126.58958 -122.78196 3.80762 2.00713 -122.84707 527.61038
|
|
4715.0000 -125.97096 -122.00640 3.96456 2.05594 -122.17573 581.74401
|
|
4720.0000 -125.43688 -122.70080 2.73607 2.04600 -122.31253 556.90258
|
|
4725.0000 -125.88150 -122.87315 3.00835 2.01375 -122.75600 498.22838
|
|
4730.0000 -125.90247 -122.34632 3.55615 2.04940 -122.26573 549.33281
|
|
4735.0000 -125.33627 -121.48953 3.84674 2.06063 -122.11122 558.24442
|
|
4740.0000 -124.44879 -121.37893 3.06986 2.10304 -121.52811 577.03640
|
|
4745.0000 -125.05129 -121.41405 3.63724 2.12282 -121.25608 585.89396
|
|
4750.0000 -125.14273 -121.28277 3.85996 2.13298 -121.11628 599.45629
|
|
FREEZING PROCESS: loop number 20 T-loop= 535.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 535.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.83391 -3.23849 -0.44557
|
|
force_rgl> df(natom) -1.32423 1.32163 -1.17954
|
|
4755.0000 -125.32788 -121.92764 3.40023 2.05954 -122.12621 535.47038
|
|
4760.0000 -125.87489 -122.54368 3.33121 2.04734 -122.29402 534.75596
|
|
4765.0000 -126.53807 -123.19328 3.34479 2.02066 -122.66100 516.84796
|
|
4770.0000 -125.55114 -122.02156 3.52958 2.02405 -122.61437 528.47384
|
|
4775.0000 -125.53675 -121.43346 4.10329 2.11520 -121.36085 591.54652
|
|
4780.0000 -125.59540 -121.82135 3.77405 2.09592 -121.62593 577.39610
|
|
4785.0000 -125.52156 -121.76411 3.75745 2.08528 -121.77225 596.34416
|
|
4790.0000 -126.50497 -123.33293 3.17204 2.01311 -122.76476 547.52517
|
|
4795.0000 -126.40801 -121.89352 4.51449 1.99220 -123.05232 527.14422
|
|
4800.0000 -125.97177 -122.15904 3.81273 2.06797 -122.01037 585.38611
|
|
4805.0000 -125.83103 -122.14050 3.69054 2.06002 -122.11969 555.20570
|
|
4810.0000 -126.63169 -122.26922 4.36247 2.10297 -121.52902 577.31671
|
|
4815.0000 -125.84477 -122.60808 3.23669 2.05713 -122.15942 551.42723
|
|
4820.0000 -126.43124 -123.71293 2.71831 1.98995 -123.08338 469.77117
|
|
4825.0000 -126.21655 -122.75668 3.45987 2.00723 -122.84572 501.69741
|
|
4830.0000 -126.18810 -122.95591 3.23219 2.00955 -122.81373 511.39208
|
|
4835.0000 -125.99550 -122.01044 3.98506 2.01279 -122.76923 516.37782
|
|
4840.0000 -125.72050 -122.33142 3.38908 2.07993 -121.84591 569.69085
|
|
4845.0000 -126.25107 -122.94111 3.30996 2.05659 -122.16691 541.16613
|
|
4850.0000 -126.58744 -122.60936 3.97808 1.99303 -123.04092 498.80405
|
|
4855.0000 -125.78468 -122.32291 3.46177 2.02259 -122.63444 525.41080
|
|
4860.0000 -127.00136 -123.31270 3.68866 2.00262 -122.90913 520.34142
|
|
4865.0000 -126.42905 -122.87458 3.55447 2.00223 -122.91445 518.48416
|
|
4870.0000 -125.00198 -121.43823 3.56375 2.05020 -122.25472 533.77664
|
|
4875.0000 -125.22347 -121.15334 4.07013 2.12087 -121.28280 593.18843
|
|
4880.0000 -125.99723 -122.83920 3.15802 2.05042 -122.25173 514.20560
|
|
4885.0000 -125.56325 -122.19819 3.36506 2.05879 -122.13661 563.14170
|
|
4890.0000 -125.29464 -121.26318 4.03146 2.08322 -121.80068 568.90962
|
|
4895.0000 -125.42653 -122.54286 2.88366 2.07176 -121.95826 546.18790
|
|
4900.0000 -125.27630 -121.75330 3.52300 2.03595 -122.45070 514.40936
|
|
4905.0000 -126.06692 -122.79907 3.26785 2.05742 -122.15544 542.77113
|
|
4910.0000 -125.30991 -121.67101 3.63890 2.04402 -122.33968 535.66830
|
|
4915.0000 -125.98294 -122.47008 3.51286 2.04116 -122.37907 534.04000
|
|
4920.0000 -125.41624 -121.65209 3.76414 2.06200 -122.09248 536.92915
|
|
4925.0000 -125.81941 -121.45164 4.36777 2.09255 -121.67234 583.24673
|
|
4930.0000 -125.23276 -121.89554 3.33722 2.08147 -121.82465 571.78653
|
|
4935.0000 -126.01751 -122.17382 3.84368 2.07856 -121.86467 566.14991
|
|
4940.0000 -125.26342 -121.82584 3.43759 2.10378 -121.51789 581.27372
|
|
4945.0000 -125.42228 -121.72453 3.69775 2.07803 -121.87193 564.06561
|
|
4950.0000 -125.55582 -121.80430 3.75152 2.10215 -121.54026 602.83277
|
|
4955.0000 -126.59540 -122.98312 3.61228 2.06648 -122.03087 582.11817
|
|
4960.0000 -125.76601 -122.35704 3.40897 2.00668 -122.85327 546.90220
|
|
4965.0000 -126.80338 -123.87607 2.92731 1.98558 -123.14343 537.01912
|
|
4970.0000 -127.45714 -124.32780 3.12934 1.95705 -123.53579 500.14277
|
|
4975.0000 -126.52943 -122.88999 3.63943 1.94676 -123.67726 520.41305
|
|
4980.0000 -126.20546 -122.62511 3.58035 2.00816 -122.83285 496.98962
|
|
4985.0000 -126.06013 -122.81183 3.24830 2.02690 -122.57512 524.12797
|
|
4990.0000 -126.84724 -123.52977 3.31747 1.96557 -123.41858 479.66431
|
|
4995.0000 -126.05448 -122.74023 3.31425 2.02784 -122.56227 521.67161
|
|
5000.0000 -125.62796 -121.76652 3.86143 2.08016 -121.84269 583.64868
|
|
FREEZING PROCESS: loop number 21 T-loop= 510.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 510.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.83549 0.26564 0.78019
|
|
force_rgl> df(natom) 0.89585 4.75384 -2.81327
|
|
5005.0000 -126.68198 -123.13273 3.54925 2.01924 -122.68051 506.95863
|
|
5010.0000 -126.07795 -122.97528 3.10267 2.00630 -122.85850 507.95192
|
|
5015.0000 -126.43940 -122.95820 3.48119 2.02068 -122.66074 525.28983
|
|
5020.0000 -126.20801 -122.78541 3.42260 2.02076 -122.65965 529.76923
|
|
5025.0000 -126.56854 -123.42210 3.14644 1.98949 -123.08960 512.47126
|
|
5030.0000 -126.63035 -123.05964 3.57070 1.98213 -123.19084 500.09156
|
|
5035.0000 -125.48135 -122.10103 3.38032 2.02340 -122.62323 527.79414
|
|
5040.0000 -125.73687 -122.54791 3.18896 2.03915 -122.40663 545.82907
|
|
5045.0000 -125.98688 -122.71725 3.26964 2.05243 -122.22400 540.12753
|
|
5050.0000 -126.29679 -123.65553 2.64126 1.98107 -123.20546 501.44882
|
|
5055.0000 -126.88292 -123.66666 3.21626 1.92042 -124.03949 437.62568
|
|
5060.0000 -126.30780 -123.07162 3.23619 1.97062 -123.34913 500.37900
|
|
5065.0000 -126.22047 -123.05956 3.16090 1.98726 -123.12035 494.40446
|
|
5070.0000 -126.18796 -122.54138 3.64657 1.98670 -123.12797 480.41272
|
|
5075.0000 -125.92653 -122.47931 3.44722 2.04551 -122.31920 518.50052
|
|
5080.0000 -125.66571 -122.04349 3.62222 2.04879 -122.27408 540.74013
|
|
5085.0000 -126.48609 -123.03395 3.45214 2.03649 -122.44331 524.33190
|
|
5090.0000 -126.30108 -122.78674 3.51434 2.00822 -122.83201 491.78276
|
|
5095.0000 -126.24575 -123.06022 3.18553 2.01390 -122.75400 515.86503
|
|
5100.0000 -126.10042 -122.48436 3.61607 2.00825 -122.83164 518.39657
|
|
5105.0000 -126.21081 -121.89391 4.31690 2.02539 -122.59589 539.64658
|
|
5110.0000 -125.30664 -122.18320 3.12345 2.05042 -122.25166 552.03137
|
|
5115.0000 -125.70740 -122.32191 3.38549 2.04645 -122.30625 551.01146
|
|
5120.0000 -126.41569 -123.23937 3.17632 2.00746 -122.84255 511.71672
|
|
5125.0000 -126.56644 -122.52178 4.04467 1.98518 -123.14896 505.83952
|
|
5130.0000 -126.52283 -122.90785 3.61498 1.98948 -123.08982 502.04966
|
|
5135.0000 -126.69224 -123.57228 3.11996 1.96083 -123.48372 467.86264
|
|
5140.0000 -126.56904 -123.04081 3.52823 1.96924 -123.36818 486.75919
|
|
5145.0000 -126.93658 -123.01715 3.91944 2.00709 -122.84765 512.24372
|
|
5150.0000 -126.42540 -123.31341 3.11200 1.98698 -123.12415 494.60384
|
|
5155.0000 -127.12749 -123.73977 3.38772 1.95670 -123.54064 465.18249
|
|
5160.0000 -125.99867 -123.54409 2.45457 1.96065 -123.48629 459.96847
|
|
5165.0000 -126.65773 -123.25209 3.40564 1.95743 -123.53050 464.23980
|
|
5170.0000 -126.36987 -123.09774 3.27213 1.97354 -123.30900 498.85755
|
|
5175.0000 -125.55431 -122.36527 3.18903 1.99490 -123.01525 500.78930
|
|
5180.0000 -126.08722 -122.21828 3.86894 2.05227 -122.22632 546.19893
|
|
5185.0000 -125.02865 -121.75216 3.27650 2.05768 -122.15179 556.02986
|
|
5190.0000 -125.93239 -122.78832 3.14407 2.03387 -122.47932 501.11816
|
|
5195.0000 -125.11623 -122.02928 3.08695 2.04496 -122.32680 509.47066
|
|
5200.0000 -125.95119 -121.94499 4.00621 2.09810 -121.59599 619.65891
|
|
5205.0000 -125.49586 -122.62981 2.86604 2.01841 -122.69190 520.33176
|
|
5210.0000 -126.53841 -123.21115 3.32726 2.00798 -122.83537 496.19256
|
|
5215.0000 -126.22690 -123.51387 2.71303 1.95491 -123.56516 478.33711
|
|
5220.0000 -126.28063 -122.97316 3.30747 2.00738 -122.84365 539.79580
|
|
5225.0000 -126.60304 -122.99925 3.60378 2.01143 -122.78797 522.07843
|
|
5230.0000 -126.93518 -123.40172 3.53346 1.96779 -123.38806 483.49126
|
|
5235.0000 -126.59189 -123.81066 2.78124 1.96040 -123.48965 479.97108
|
|
5240.0000 -125.36025 -122.15091 3.20934 1.97471 -123.29287 480.44775
|
|
5245.0000 -126.38739 -122.87470 3.51269 2.02285 -122.63082 521.52453
|
|
5250.0000 -126.35492 -123.36806 2.98686 2.00290 -122.90516 509.18666
|
|
FREEZING PROCESS: loop number 22 T-loop= 485.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 485.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.79682 -1.54613 2.57776
|
|
force_rgl> df(natom) 0.26515 0.11142 1.60863
|
|
5255.0000 -127.14711 -123.76693 3.38018 1.96074 -123.48495 491.13229
|
|
5260.0000 -126.31586 -123.20307 3.11279 1.96537 -123.42134 513.61840
|
|
5265.0000 -127.39650 -123.54015 3.85635 1.94704 -123.67341 496.55084
|
|
5270.0000 -127.42760 -123.54040 3.88720 1.95417 -123.57540 529.08266
|
|
5275.0000 -127.35794 -123.88442 3.47352 1.94041 -123.76460 498.00451
|
|
5280.0000 -126.78889 -123.86684 2.92205 1.93871 -123.78797 496.32433
|
|
5285.0000 -126.37984 -123.42283 2.95701 1.95374 -123.58124 497.68057
|
|
5290.0000 -126.03958 -122.73525 3.30433 1.98620 -123.13486 531.72840
|
|
5295.0000 -126.79817 -124.08458 2.71359 1.97766 -123.25226 509.41543
|
|
5300.0000 -127.15279 -124.26947 2.88332 1.93233 -123.87572 486.62049
|
|
5305.0000 -127.11106 -124.03599 3.07507 1.96711 -123.39746 529.98274
|
|
5310.0000 -127.30309 -124.01180 3.29129 1.90963 -124.18789 481.05557
|
|
5315.0000 -127.04135 -124.11677 2.92458 1.91177 -124.15852 468.35391
|
|
5320.0000 -127.46328 -124.21389 3.24938 1.92225 -124.01442 481.52325
|
|
5325.0000 -126.39595 -122.95429 3.44166 1.94452 -123.70803 507.00073
|
|
5330.0000 -126.74388 -123.27158 3.47231 1.99433 -123.02301 547.80005
|
|
5335.0000 -127.10457 -123.41221 3.69236 1.97039 -123.35234 523.21557
|
|
5340.0000 -127.58752 -123.71918 3.86833 1.91983 -124.04770 483.59741
|
|
5345.0000 -127.07809 -123.88317 3.19493 1.94152 -123.74935 497.92264
|
|
5350.0000 -127.13774 -123.61412 3.52362 1.94141 -123.75080 498.46742
|
|
5355.0000 -127.25213 -122.92295 4.32918 1.97210 -123.32885 509.13705
|
|
5360.0000 -127.25096 -124.20534 3.04562 1.93800 -123.79771 499.41452
|
|
5365.0000 -127.12244 -123.99034 3.13211 1.91298 -124.14181 485.95607
|
|
5370.0000 -125.91222 -122.48665 3.42557 1.97162 -123.33538 515.30818
|
|
5375.0000 -126.57007 -123.49024 3.07983 1.99332 -123.03702 520.65783
|
|
5380.0000 -127.05098 -123.77416 3.27682 1.94504 -123.70098 482.11731
|
|
5385.0000 -127.32138 -124.24152 3.07985 1.91596 -124.10088 456.94676
|
|
5390.0000 -127.33204 -123.88686 3.44518 1.89560 -124.38083 458.63662
|
|
5395.0000 -126.76699 -123.77812 2.98887 1.93214 -123.87837 500.89551
|
|
5400.0000 -127.56866 -124.73174 2.83691 1.88009 -124.59410 457.02404
|
|
5405.0000 -128.27349 -124.21318 4.06031 1.88024 -124.59216 449.94944
|
|
5410.0000 -127.70509 -124.02454 3.68055 1.91255 -124.14773 487.17877
|
|
5415.0000 -127.12699 -123.63560 3.49139 1.94945 -123.64029 491.34749
|
|
5420.0000 -127.54456 -124.43317 3.11139 1.88646 -124.50655 449.76815
|
|
5425.0000 -128.01170 -124.92686 3.08484 1.88062 -124.58688 467.52753
|
|
5430.0000 -126.92808 -123.55628 3.37180 1.91314 -124.13968 496.60883
|
|
5435.0000 -126.84807 -123.70468 3.14338 1.90343 -124.27314 478.37306
|
|
5440.0000 -127.10348 -124.09194 3.01153 1.93621 -123.82235 448.65647
|
|
5445.0000 -126.32060 -123.27684 3.04377 1.95182 -123.60769 474.43427
|
|
5450.0000 -126.42680 -123.42639 3.00040 1.98073 -123.21016 457.07629
|
|
5455.0000 -125.84101 -122.67890 3.16211 1.98410 -123.16378 474.03267
|
|
5460.0000 -126.59639 -123.30357 3.29282 2.01843 -122.69166 509.11556
|
|
5465.0000 -126.85653 -123.43500 3.42153 1.95778 -123.52575 458.66606
|
|
5470.0000 -126.29328 -123.11328 3.18000 2.00963 -122.81273 519.28782
|
|
5475.0000 -126.63959 -123.37453 3.26506 1.96785 -123.38723 468.86301
|
|
5480.0000 -127.82789 -124.67709 3.15080 1.90638 -124.23261 445.07037
|
|
5485.0000 -126.75413 -123.70339 3.05074 1.93987 -123.77210 465.52434
|
|
5490.0000 -126.35637 -123.40449 2.95188 1.95210 -123.60385 472.04285
|
|
5495.0000 -126.56074 -123.55815 3.00259 1.94057 -123.76239 449.36017
|
|
5500.0000 -126.88534 -123.98871 2.89663 1.95448 -123.57113 459.17028
|
|
FREEZING PROCESS: loop number 23 T-loop= 460.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 460.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00497 -1.17207 -0.73398
|
|
force_rgl> df(natom) -2.88835 0.36936 -0.71322
|
|
5505.0000 -126.58680 -124.53211 2.05469 1.89753 -124.35428 414.60721
|
|
5510.0000 -126.27349 -123.68631 2.58717 1.93231 -123.87595 429.79383
|
|
5515.0000 -126.43572 -123.54231 2.89341 1.95974 -123.49871 465.70386
|
|
5520.0000 -126.85210 -123.44259 3.40951 1.95331 -123.58714 471.47017
|
|
5525.0000 -125.99456 -122.63750 3.35706 1.99087 -123.07069 492.01837
|
|
5530.0000 -126.78244 -123.47714 3.30530 1.96700 -123.39890 496.44360
|
|
5535.0000 -126.46324 -123.37485 3.08839 1.95079 -123.62183 484.20356
|
|
5540.0000 -126.45198 -123.35529 3.09670 1.94380 -123.71801 459.50339
|
|
5545.0000 -126.57401 -123.54817 3.02584 1.96305 -123.45319 468.45819
|
|
5550.0000 -126.69560 -123.87689 2.81871 1.92819 -123.93264 454.15537
|
|
5555.0000 -126.76423 -123.88477 2.87947 1.92887 -123.92326 458.72688
|
|
5560.0000 -126.34307 -123.17363 3.16944 1.95789 -123.52426 480.75601
|
|
5565.0000 -126.16873 -122.58253 3.58621 1.98766 -123.11483 520.36642
|
|
5570.0000 -127.58952 -124.38820 3.20132 1.94337 -123.72393 468.05900
|
|
5575.0000 -128.04016 -124.90507 3.13509 1.87603 -124.64995 428.63694
|
|
5580.0000 -127.22259 -124.04317 3.17942 1.92549 -123.96981 471.21151
|
|
5585.0000 -127.43050 -124.11674 3.31376 1.91312 -124.13997 461.13198
|
|
5590.0000 -127.27861 -124.39682 2.88179 1.87627 -124.64675 426.57077
|
|
5595.0000 -127.07211 -123.75708 3.31503 1.92270 -124.00819 471.87678
|
|
5600.0000 -127.64283 -124.62823 3.01460 1.90828 -124.20652 458.48980
|
|
5605.0000 -127.33064 -124.24273 3.08791 1.88471 -124.53062 431.89408
|
|
5610.0000 -127.04681 -124.16266 2.88415 1.90328 -124.27525 445.58098
|
|
5615.0000 -127.08626 -123.90462 3.18163 1.90140 -124.30105 442.12029
|
|
5620.0000 -127.61689 -124.67385 2.94304 1.90499 -124.25171 456.51243
|
|
5625.0000 -126.90809 -124.26301 2.64507 1.89472 -124.39297 444.94640
|
|
5630.0000 -127.20835 -124.69690 2.51144 1.90373 -124.26904 436.07288
|
|
5635.0000 -126.41484 -123.83474 2.58009 1.89994 -124.32116 414.12432
|
|
5640.0000 -126.72358 -123.91566 2.80792 1.94490 -123.70286 440.50486
|
|
5645.0000 -126.46219 -123.15315 3.30904 1.95410 -123.57639 471.12880
|
|
5650.0000 -126.99142 -124.15821 2.83321 1.93739 -123.80609 454.92087
|
|
5655.0000 -126.52300 -123.95077 2.57223 1.94275 -123.73244 455.73634
|
|
5660.0000 -127.07164 -123.71855 3.35308 1.90649 -124.23114 423.08960
|
|
5665.0000 -126.66079 -123.77037 2.89041 1.94333 -123.72448 459.38102
|
|
5670.0000 -127.08575 -124.22293 2.86282 1.94426 -123.71172 473.93685
|
|
5675.0000 -126.32260 -123.10642 3.21618 1.94152 -123.74936 467.88468
|
|
5680.0000 -127.01447 -123.61513 3.39933 2.01716 -122.70909 546.28450
|
|
5685.0000 -127.35516 -124.18502 3.17014 1.89492 -124.39024 431.23606
|
|
5690.0000 -127.26209 -124.40457 2.85752 1.89495 -124.38979 437.74844
|
|
5695.0000 -127.14265 -124.71037 2.43228 1.88134 -124.57702 412.52041
|
|
5700.0000 -126.88820 -124.11449 2.77372 1.92558 -123.96850 470.83992
|
|
5705.0000 -126.03561 -123.12450 2.91111 1.95958 -123.50097 472.11391
|
|
5710.0000 -126.48061 -123.42847 3.05215 1.96192 -123.46880 480.39610
|
|
5715.0000 -126.75969 -123.33271 3.42698 1.94240 -123.73727 459.80618
|
|
5720.0000 -126.75705 -123.76150 2.99555 1.97529 -123.28492 496.49973
|
|
5725.0000 -127.08233 -124.24519 2.83714 1.92439 -123.98498 419.22912
|
|
5730.0000 -126.08151 -122.96402 3.11748 1.96666 -123.40354 462.26696
|
|
5735.0000 -127.02182 -124.22780 2.79402 1.95798 -123.52296 461.44439
|
|
5740.0000 -126.21742 -123.32411 2.89331 1.93021 -123.90489 426.97747
|
|
5745.0000 -126.73755 -123.97038 2.76717 1.93697 -123.81195 445.03144
|
|
5750.0000 -126.15340 -122.57099 3.58241 1.96517 -123.42415 459.40363
|
|
FREEZING PROCESS: loop number 24 T-loop= 435.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 435.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62839 0.37189 1.34322
|
|
force_rgl> df(natom) 2.23274 -1.18264 0.32882
|
|
5755.0000 -126.62888 -123.58747 3.04141 1.96759 -123.39077 459.96135
|
|
5760.0000 -127.36335 -124.31865 3.04470 1.93505 -123.83828 463.30278
|
|
5765.0000 -127.38265 -124.69624 2.68641 1.87503 -124.66368 431.52823
|
|
5770.0000 -127.33663 -124.50685 2.82978 1.89182 -124.43279 441.58028
|
|
5775.0000 -127.99069 -125.36805 2.62263 1.86435 -124.81057 413.10180
|
|
5780.0000 -127.59352 -124.57336 3.02016 1.86333 -124.82465 428.79943
|
|
5785.0000 -127.78841 -124.94583 2.84258 1.86356 -124.82148 416.49779
|
|
5790.0000 -127.64514 -124.25644 3.38870 1.88870 -124.47572 446.58563
|
|
5795.0000 -127.29404 -123.88935 3.40469 1.91432 -124.12337 459.71407
|
|
5800.0000 -127.35383 -124.65487 2.69896 1.90821 -124.20746 470.42104
|
|
5805.0000 -127.59459 -125.20655 2.38804 1.84880 -125.02449 408.32002
|
|
5810.0000 -127.65372 -124.77244 2.88127 1.82936 -125.29178 402.69907
|
|
5815.0000 -127.92490 -124.84622 3.07869 1.88246 -124.56151 467.29305
|
|
5820.0000 -126.98731 -124.43625 2.55106 1.87455 -124.67038 446.81906
|
|
5825.0000 -127.51867 -124.87904 2.63963 1.87650 -124.64357 435.43881
|
|
5830.0000 -127.44622 -124.08356 3.36266 1.85389 -124.95442 432.68501
|
|
5835.0000 -127.34369 -124.70921 2.63448 1.88078 -124.58463 456.28367
|
|
5840.0000 -128.06904 -125.20232 2.86672 1.85178 -124.98348 432.19548
|
|
5845.0000 -127.81228 -124.84908 2.96319 1.84438 -125.08519 419.16511
|
|
5850.0000 -128.27872 -125.19445 3.08427 1.82774 -125.31413 407.97184
|
|
5855.0000 -128.01464 -124.97422 3.04042 1.86267 -124.83368 440.71381
|
|
5860.0000 -127.31739 -124.94547 2.37192 1.87590 -124.65183 453.04708
|
|
5865.0000 -127.76346 -124.88884 2.87462 1.84902 -125.02147 421.16731
|
|
5870.0000 -127.40920 -124.80803 2.60118 1.87303 -124.69127 441.40744
|
|
5875.0000 -127.98894 -124.91225 3.07669 1.83276 -125.24506 409.07321
|
|
5880.0000 -127.76590 -124.93429 2.83161 1.84452 -125.08334 424.56225
|
|
5885.0000 -128.08308 -125.06112 3.02197 1.84624 -125.05973 426.39309
|
|
5890.0000 -128.19405 -125.27701 2.91704 1.84054 -125.13812 422.37339
|
|
5895.0000 -127.62778 -125.10044 2.52734 1.83209 -125.25426 411.85469
|
|
5900.0000 -128.35865 -125.27275 3.08590 1.82893 -125.29780 413.68849
|
|
5905.0000 -127.91485 -124.83184 3.08301 1.85117 -124.99184 433.20119
|
|
5910.0000 -127.83199 -124.78493 3.04706 1.88576 -124.51622 461.60216
|
|
5915.0000 -127.63391 -124.66414 2.96976 1.89173 -124.43412 459.53486
|
|
5920.0000 -127.63273 -124.66811 2.96462 1.85574 -124.92896 434.73506
|
|
5925.0000 -127.50938 -123.67166 3.83772 1.91133 -124.16449 485.69015
|
|
5930.0000 -127.26507 -124.00410 3.26097 1.91599 -124.10049 476.04001
|
|
5935.0000 -127.30195 -124.44126 2.86069 1.91894 -124.05983 485.48988
|
|
5940.0000 -128.16316 -125.34735 2.81581 1.86001 -124.87029 427.56841
|
|
5945.0000 -127.08524 -124.24165 2.84359 1.88925 -124.46824 459.30135
|
|
5950.0000 -127.71100 -125.09550 2.61551 1.85559 -124.93111 429.13765
|
|
5955.0000 -126.99952 -124.02638 2.97314 1.88370 -124.54457 458.24551
|
|
5960.0000 -127.41163 -123.70305 3.70859 1.94522 -123.69849 511.32251
|
|
5965.0000 -127.53896 -123.99269 3.54627 1.89678 -124.36458 479.90082
|
|
5970.0000 -126.95188 -124.18289 2.76899 1.92909 -123.92022 504.75963
|
|
5975.0000 -127.57416 -124.17191 3.40225 1.90364 -124.27029 478.46164
|
|
5980.0000 -127.84044 -124.35165 3.48879 1.92066 -124.03624 491.72644
|
|
5985.0000 -127.58464 -124.76504 2.81960 1.88352 -124.54692 471.73072
|
|
5990.0000 -128.29106 -125.41864 2.87242 1.84355 -125.09665 420.12355
|
|
5995.0000 -127.84935 -124.79465 3.05471 1.84418 -125.08802 424.66398
|
|
6000.0000 -128.21583 -125.48423 2.73159 1.84702 -125.04895 428.20892
|
|
FREEZING PROCESS: loop number 25 T-loop= 410.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 410.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.86468 1.46306 0.33545
|
|
force_rgl> df(natom) -2.13185 -1.89216 -0.06590
|
|
6005.0000 -128.24923 -125.56603 2.68320 1.81456 -125.49541 398.53040
|
|
6010.0000 -128.11835 -125.51285 2.60550 1.81500 -125.48933 397.35803
|
|
6015.0000 -127.86776 -124.86150 3.00625 1.82257 -125.38521 401.91629
|
|
6020.0000 -127.75317 -125.30594 2.44723 1.84255 -125.11039 418.85461
|
|
6025.0000 -128.29472 -125.48015 2.81457 1.81352 -125.50960 392.67625
|
|
6030.0000 -127.54790 -124.90027 2.64763 1.83638 -125.19527 413.24939
|
|
6035.0000 -128.68381 -126.16038 2.52343 1.81489 -125.49075 402.44218
|
|
6040.0000 -127.84016 -125.19931 2.64085 1.80713 -125.59758 390.90972
|
|
6045.0000 -128.37846 -125.23392 3.14454 1.85417 -124.95068 434.58333
|
|
6050.0000 -127.94926 -125.68525 2.26402 1.80044 -125.68950 384.28519
|
|
6055.0000 -127.91343 -125.34030 2.57313 1.81856 -125.44035 397.10404
|
|
6060.0000 -128.13452 -124.94972 3.18480 1.86230 -124.83876 448.17753
|
|
6065.0000 -127.67287 -125.28113 2.39174 1.84272 -125.10808 419.44354
|
|
6070.0000 -127.67531 -124.88888 2.78643 1.84071 -125.13579 396.89101
|
|
6075.0000 -127.78327 -125.03154 2.75174 1.82556 -125.34402 408.34430
|
|
6080.0000 -127.98001 -124.85206 3.12796 1.86026 -124.86686 427.13057
|
|
6085.0000 -127.76845 -124.98689 2.78156 1.83075 -125.27268 413.05893
|
|
6090.0000 -128.58949 -126.05553 2.53396 1.79152 -125.81227 376.84643
|
|
6095.0000 -128.42601 -125.62568 2.80032 1.77818 -125.99561 365.49510
|
|
6100.0000 -128.38836 -125.56709 2.82126 1.79972 -125.69950 383.02242
|
|
6105.0000 -128.07397 -125.60390 2.47007 1.80361 -125.64598 374.59431
|
|
6110.0000 -127.77629 -124.99580 2.78048 1.82999 -125.28308 404.78076
|
|
6115.0000 -128.22963 -125.58722 2.64241 1.80483 -125.62912 389.10288
|
|
6120.0000 -127.65238 -124.92259 2.72980 1.83157 -125.26136 413.45681
|
|
6125.0000 -127.68425 -125.31771 2.36654 1.83888 -125.16085 428.11286
|
|
6130.0000 -127.87855 -125.24115 2.63740 1.81498 -125.48953 397.57709
|
|
6135.0000 -128.18290 -125.28851 2.89439 1.81437 -125.49795 400.61219
|
|
6140.0000 -128.06319 -125.05339 3.00980 1.83927 -125.15550 416.46546
|
|
6145.0000 -127.53178 -124.49161 3.04017 1.84496 -125.07725 421.51313
|
|
6150.0000 -128.36533 -125.70857 2.65676 1.82928 -125.29297 412.04922
|
|
6155.0000 -128.23678 -125.86424 2.37254 1.79342 -125.78604 382.84083
|
|
6160.0000 -128.31040 -125.71152 2.59888 1.80563 -125.61811 390.77629
|
|
6165.0000 -127.79662 -125.52389 2.27273 1.81376 -125.50638 395.90760
|
|
6170.0000 -127.80742 -125.52533 2.28209 1.81325 -125.51330 393.18323
|
|
6175.0000 -127.97047 -125.77058 2.19989 1.81929 -125.43032 395.98392
|
|
6180.0000 -127.80009 -125.35363 2.44646 1.82293 -125.38019 406.82945
|
|
6185.0000 -127.52987 -125.57456 1.95531 1.84898 -125.02204 428.75159
|
|
6190.0000 -127.72794 -125.17930 2.54864 1.83963 -125.15055 416.13015
|
|
6195.0000 -128.21068 -125.35137 2.85931 1.83881 -125.16187 418.23672
|
|
6200.0000 -127.99969 -125.58049 2.41920 1.79158 -125.81141 379.38399
|
|
6205.0000 -128.11556 -125.14236 2.97320 1.82229 -125.38907 410.10893
|
|
6210.0000 -128.17119 -125.16395 3.00723 1.81762 -125.45328 399.82960
|
|
6215.0000 -128.33217 -126.12220 2.20997 1.80623 -125.60989 399.95022
|
|
6220.0000 -127.97497 -125.02158 2.95339 1.83962 -125.15066 420.55798
|
|
6225.0000 -128.19842 -125.16714 3.03128 1.85013 -125.00616 431.09259
|
|
6230.0000 -127.96299 -125.37369 2.58930 1.83293 -125.24272 421.09241
|
|
6235.0000 -127.95643 -125.14154 2.81490 1.82149 -125.39998 398.63653
|
|
6240.0000 -127.73707 -125.06416 2.67291 1.82660 -125.32983 407.24724
|
|
6245.0000 -127.19304 -123.99878 3.19426 1.87776 -124.62614 450.54447
|
|
6250.0000 -127.37017 -124.96328 2.40690 1.88819 -124.48271 440.39037
|
|
FREEZING PROCESS: loop number 26 T-loop= 385.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 385.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.27889 0.61461 -0.44017
|
|
force_rgl> df(natom) 0.24633 -2.06533 -0.46034
|
|
6255.0000 -127.66413 -125.10264 2.56149 1.84186 -125.11995 388.49227
|
|
6260.0000 -128.03926 -125.73273 2.30653 1.81970 -125.42463 387.88231
|
|
6265.0000 -128.07281 -125.35934 2.71347 1.79853 -125.71579 386.29055
|
|
6270.0000 -127.61071 -124.64349 2.96722 1.85935 -124.87932 429.57838
|
|
6275.0000 -127.90616 -124.94676 2.95940 1.82679 -125.32722 405.69213
|
|
6280.0000 -128.23072 -125.46121 2.76951 1.83027 -125.27936 416.52984
|
|
6285.0000 -128.10523 -125.16947 2.93575 1.81060 -125.54975 394.33512
|
|
6290.0000 -127.99840 -125.13752 2.86087 1.81772 -125.45183 403.80368
|
|
6295.0000 -128.06009 -125.88113 2.17896 1.79356 -125.78421 379.14834
|
|
6300.0000 -128.14012 -125.24170 2.89841 1.81554 -125.48191 396.50673
|
|
6305.0000 -128.63464 -125.95932 2.67532 1.80571 -125.61710 392.91752
|
|
6310.0000 -128.43582 -126.07016 2.36566 1.79549 -125.75767 380.64729
|
|
6315.0000 -127.85056 -125.41350 2.43706 1.77690 -126.01324 364.24513
|
|
6320.0000 -127.97270 -125.74296 2.22973 1.82064 -125.41178 405.09780
|
|
6325.0000 -128.63855 -125.87567 2.76288 1.79126 -125.81572 373.52814
|
|
6330.0000 -128.19708 -125.10294 3.09414 1.82596 -125.33855 412.01804
|
|
6335.0000 -128.32268 -126.07766 2.24502 1.81295 -125.51751 396.61570
|
|
6340.0000 -128.03933 -125.60926 2.43007 1.80555 -125.61923 388.88526
|
|
6345.0000 -128.38677 -125.88491 2.50186 1.79789 -125.72463 375.20648
|
|
6350.0000 -127.65553 -125.54063 2.11490 1.77241 -126.07498 357.95041
|
|
6355.0000 -128.48182 -125.73696 2.74487 1.81047 -125.55160 399.58031
|
|
6360.0000 -127.90950 -125.21065 2.69885 1.81527 -125.48564 402.30964
|
|
6365.0000 -128.24419 -125.30585 2.93834 1.83568 -125.20487 415.32812
|
|
6370.0000 -128.45285 -125.51291 2.93994 1.82368 -125.36990 405.93925
|
|
6375.0000 -128.45076 -125.86202 2.58874 1.79860 -125.71482 374.12408
|
|
6380.0000 -128.50738 -125.78853 2.71884 1.79918 -125.70685 383.62501
|
|
6385.0000 -128.76983 -126.26434 2.50549 1.77907 -125.98346 355.56877
|
|
6390.0000 -128.47099 -126.07188 2.39912 1.77598 -126.02590 362.58700
|
|
6395.0000 -128.51436 -125.94398 2.57038 1.77497 -126.03975 356.71637
|
|
6400.0000 -128.27687 -125.57368 2.70319 1.78755 -125.86684 376.89425
|
|
6405.0000 -128.13632 -125.44048 2.69584 1.79828 -125.71921 384.08806
|
|
6410.0000 -128.70406 -125.74216 2.96190 1.80788 -125.58726 386.35286
|
|
6415.0000 -128.16355 -125.66010 2.50345 1.78432 -125.91120 362.10703
|
|
6420.0000 -128.17549 -125.56339 2.61210 1.80231 -125.66380 386.34209
|
|
6425.0000 -127.90675 -125.32128 2.58547 1.79598 -125.75091 380.67428
|
|
6430.0000 -128.22563 -125.72676 2.49887 1.81643 -125.46970 402.26259
|
|
6435.0000 -128.54248 -125.47002 3.07246 1.79942 -125.70358 389.81215
|
|
6440.0000 -127.77365 -125.24596 2.52769 1.82449 -125.35873 404.51903
|
|
6445.0000 -127.97436 -125.96345 2.01091 1.78315 -125.92727 365.92328
|
|
6450.0000 -128.28284 -125.77166 2.51117 1.77961 -125.97597 357.07059
|
|
6455.0000 -128.33284 -125.92198 2.41086 1.78189 -125.94463 368.00227
|
|
6460.0000 -128.20657 -125.91257 2.29401 1.79425 -125.77468 380.74279
|
|
6465.0000 -128.40991 -126.00340 2.40651 1.77955 -125.97689 357.51407
|
|
6470.0000 -128.29736 -125.60213 2.69524 1.79810 -125.72166 380.19936
|
|
6475.0000 -128.43215 -125.99289 2.43926 1.78660 -125.87980 369.22190
|
|
6480.0000 -128.45798 -125.86466 2.59332 1.77354 -126.05942 359.62237
|
|
6485.0000 -128.22986 -125.44245 2.78741 1.79712 -125.73521 381.90140
|
|
6490.0000 -128.42424 -125.96676 2.45747 1.79007 -125.83213 372.77867
|
|
6495.0000 -128.31108 -125.92030 2.39079 1.78155 -125.94928 365.78869
|
|
6500.0000 -128.34157 -125.84516 2.49641 1.77791 -125.99933 367.75773
|
|
FREEZING PROCESS: loop number 27 T-loop= 360.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 360.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.22684 2.35618 1.52219
|
|
force_rgl> df(natom) -0.91447 1.19572 -1.58731
|
|
6505.0000 -127.98057 -125.48131 2.49926 1.79925 -125.70591 373.52872
|
|
6510.0000 -128.61867 -126.03880 2.57986 1.77235 -126.07589 354.29404
|
|
6515.0000 -128.77755 -126.38209 2.39546 1.75660 -126.29245 343.63138
|
|
6520.0000 -128.71146 -125.68740 3.02406 1.77430 -126.04901 355.60655
|
|
6525.0000 -128.36715 -125.99584 2.37130 1.79324 -125.78862 375.08376
|
|
6530.0000 -128.72683 -126.27519 2.45164 1.77732 -126.00744 359.03796
|
|
6535.0000 -128.36521 -125.58060 2.78461 1.77863 -125.98947 361.13142
|
|
6540.0000 -128.04385 -125.55871 2.48514 1.80218 -125.66566 386.01707
|
|
6545.0000 -128.33627 -125.73200 2.60427 1.79868 -125.71377 381.68665
|
|
6550.0000 -128.87719 -125.94709 2.93010 1.77217 -126.07837 354.98405
|
|
6555.0000 -128.88607 -126.76972 2.11634 1.74602 -126.43789 336.61280
|
|
6560.0000 -128.37878 -125.97392 2.40486 1.74956 -126.38931 337.02726
|
|
6565.0000 -128.47038 -125.98340 2.48697 1.76629 -126.15913 352.39797
|
|
6570.0000 -128.36418 -125.78198 2.58220 1.75840 -126.26769 345.14172
|
|
6575.0000 -128.04494 -125.78714 2.25780 1.79446 -125.77173 376.32355
|
|
6580.0000 -128.22687 -125.72560 2.50127 1.77128 -126.09056 353.56504
|
|
6585.0000 -128.91373 -126.18292 2.73082 1.77566 -126.03030 365.14960
|
|
6590.0000 -128.18066 -125.57259 2.60807 1.80127 -125.67814 383.42911
|
|
6595.0000 -128.19888 -125.30383 2.89506 1.81940 -125.42878 400.19670
|
|
6600.0000 -128.58639 -126.43177 2.15462 1.78941 -125.84127 374.14787
|
|
6605.0000 -128.41161 -126.32011 2.09150 1.75862 -126.26470 345.46563
|
|
6610.0000 -128.57023 -125.94187 2.62836 1.77784 -126.00037 366.56371
|
|
6615.0000 -128.38145 -126.36414 2.01731 1.75042 -126.37742 338.74692
|
|
6620.0000 -128.58924 -126.23487 2.35437 1.75589 -126.30225 340.80347
|
|
6625.0000 -128.17680 -126.24914 1.92766 1.75379 -126.33113 337.03207
|
|
6630.0000 -128.62556 -126.36754 2.25802 1.75073 -126.37321 337.63103
|
|
6635.0000 -128.54125 -126.46436 2.07689 1.74766 -126.41543 331.50486
|
|
6640.0000 -128.52470 -126.02895 2.49575 1.76603 -126.16278 353.73611
|
|
6645.0000 -127.99639 -125.77487 2.22152 1.79398 -125.77844 381.35027
|
|
6650.0000 -128.57629 -126.31467 2.26162 1.77001 -126.10796 359.35533
|
|
6655.0000 -128.56760 -126.39467 2.17293 1.77559 -126.03127 360.95509
|
|
6660.0000 -128.91701 -126.52756 2.38944 1.74669 -126.42875 334.21211
|
|
6665.0000 -128.41904 -125.90151 2.51753 1.77428 -126.04928 358.79658
|
|
6670.0000 -128.48402 -125.78463 2.69940 1.79467 -125.76891 376.51761
|
|
6675.0000 -128.32818 -125.90936 2.41881 1.79149 -125.81264 374.71643
|
|
6680.0000 -128.72148 -126.52817 2.19332 1.76638 -126.15798 352.36396
|
|
6685.0000 -128.42004 -125.83278 2.58726 1.76062 -126.23715 349.27471
|
|
6690.0000 -128.52331 -125.97650 2.54681 1.76733 -126.14494 349.16469
|
|
6695.0000 -128.17974 -125.44251 2.73723 1.79436 -125.77312 384.70529
|
|
6700.0000 -128.42553 -126.08457 2.34097 1.79276 -125.79514 380.19980
|
|
6705.0000 -128.50650 -126.34240 2.16410 1.75490 -126.31577 338.18480
|
|
6710.0000 -128.66156 -126.32084 2.34072 1.76007 -126.24477 342.26168
|
|
6715.0000 -128.36424 -126.23409 2.13016 1.75655 -126.29314 342.72800
|
|
6720.0000 -128.33956 -125.50964 2.82992 1.78978 -125.83617 366.19495
|
|
6725.0000 -128.22302 -125.93083 2.29219 1.80809 -125.58432 393.40614
|
|
6730.0000 -127.99834 -125.54507 2.45326 1.79901 -125.70915 387.13191
|
|
6735.0000 -128.65821 -126.33112 2.32709 1.79567 -125.75517 383.65128
|
|
6740.0000 -127.97028 -125.96007 2.01021 1.76241 -126.21256 345.25409
|
|
6745.0000 -128.42162 -126.21460 2.20702 1.75517 -126.31207 339.20261
|
|
6750.0000 -128.74275 -126.28943 2.45332 1.76862 -126.12714 356.96078
|
|
FREEZING PROCESS: loop number 28 T-loop= 335.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 335.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.40918 1.66468 2.01465
|
|
force_rgl> df(natom) 0.32304 -0.60703 -1.00443
|
|
6755.0000 -128.39114 -126.03736 2.35378 1.77285 -126.06891 357.93711
|
|
6760.0000 -128.93149 -126.10139 2.83009 1.74930 -126.39278 340.31028
|
|
6765.0000 -128.92007 -126.43507 2.48500 1.74826 -126.40710 341.09059
|
|
6770.0000 -129.13663 -126.88721 2.24942 1.73938 -126.52920 323.36502
|
|
6775.0000 -128.66479 -126.20227 2.46252 1.77017 -126.10583 356.36635
|
|
6780.0000 -128.92583 -126.60949 2.31633 1.74977 -126.38640 335.40581
|
|
6785.0000 -128.88639 -126.68134 2.20504 1.74726 -126.42095 335.75708
|
|
6790.0000 -129.02735 -126.77725 2.25010 1.72835 -126.68100 313.40503
|
|
6795.0000 -128.69406 -126.57255 2.12151 1.73585 -126.57777 321.34610
|
|
6800.0000 -128.29007 -125.81257 2.47750 1.75578 -126.30376 340.94394
|
|
6805.0000 -128.49688 -126.44179 2.05509 1.77474 -126.04296 361.97956
|
|
6810.0000 -128.28733 -126.04982 2.23751 1.76746 -126.14306 350.83807
|
|
6815.0000 -128.32489 -126.16824 2.15664 1.75401 -126.32806 337.06871
|
|
6820.0000 -128.51614 -126.32798 2.18816 1.75180 -126.35851 337.17182
|
|
6825.0000 -128.52783 -126.07790 2.44993 1.77392 -126.05432 357.94862
|
|
6830.0000 -128.41188 -126.15803 2.25384 1.77567 -126.03023 364.70034
|
|
6835.0000 -128.86177 -126.96386 1.89792 1.72575 -126.71669 313.74008
|
|
6840.0000 -128.15601 -126.09243 2.06357 1.73218 -126.62823 317.91344
|
|
6845.0000 -128.11494 -125.54939 2.56555 1.79256 -125.79788 374.94647
|
|
6850.0000 -128.69573 -126.10564 2.59009 1.76781 -126.13824 358.64688
|
|
6855.0000 -128.84634 -126.21306 2.63328 1.77650 -126.01879 361.64844
|
|
6860.0000 -128.60239 -125.96012 2.64227 1.78903 -125.84641 371.65529
|
|
6865.0000 -128.58436 -126.14731 2.43706 1.75252 -126.34852 335.41821
|
|
6870.0000 -128.85298 -126.54989 2.30309 1.73934 -126.52983 326.25861
|
|
6875.0000 -128.57720 -126.27796 2.29925 1.75124 -126.36615 336.72646
|
|
6880.0000 -128.32190 -126.12985 2.19205 1.76280 -126.20722 353.30558
|
|
6885.0000 -128.85637 -126.29171 2.56466 1.75967 -126.25017 345.09635
|
|
6890.0000 -128.59101 -126.47325 2.11776 1.74837 -126.40556 335.55414
|
|
6895.0000 -128.54048 -125.90291 2.63757 1.77030 -126.10402 352.93388
|
|
6900.0000 -128.57653 -126.70618 1.87034 1.74668 -126.42885 327.18668
|
|
6905.0000 -128.70247 -126.59885 2.10361 1.71911 -126.80801 304.93924
|
|
6910.0000 -128.51366 -126.53980 1.97386 1.73340 -126.61154 317.96531
|
|
6915.0000 -128.40637 -126.32992 2.07645 1.74139 -126.50159 327.01971
|
|
6920.0000 -128.50581 -126.22964 2.27617 1.76340 -126.19894 348.54653
|
|
6925.0000 -128.57550 -126.04334 2.53216 1.75829 -126.26924 344.30062
|
|
6930.0000 -128.23592 -126.06759 2.16833 1.78908 -125.84572 370.78580
|
|
6935.0000 -128.61227 -126.30324 2.30903 1.77954 -125.97701 361.22915
|
|
6940.0000 -128.55863 -126.41292 2.14571 1.76150 -126.22510 346.13237
|
|
6945.0000 -128.40921 -126.04893 2.36028 1.76315 -126.20237 351.43890
|
|
6950.0000 -128.44116 -126.17253 2.26863 1.77155 -126.08689 360.03928
|
|
6955.0000 -128.86871 -126.62875 2.23996 1.77037 -126.10312 357.76138
|
|
6960.0000 -128.75215 -126.59247 2.15968 1.70386 -127.01774 289.19987
|
|
6965.0000 -128.77321 -126.68070 2.09251 1.72676 -126.70288 313.98134
|
|
6970.0000 -128.16673 -125.97485 2.19189 1.74694 -126.42526 331.93382
|
|
6975.0000 -128.51222 -126.40161 2.11061 1.76617 -126.16085 351.14162
|
|
6980.0000 -128.67047 -126.07627 2.59420 1.74482 -126.45449 336.03241
|
|
6985.0000 -128.33496 -126.44766 1.88730 1.74043 -126.51479 323.05578
|
|
6990.0000 -128.57363 -126.53534 2.03829 1.75353 -126.33463 342.49854
|
|
6995.0000 -128.54475 -125.96109 2.58366 1.76156 -126.22426 351.66869
|
|
7000.0000 -128.31630 -126.00026 2.31604 1.78310 -125.92796 370.20182
|
|
FREEZING PROCESS: loop number 29 T-loop= 310.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 310.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41260 -0.74015 -0.26961
|
|
force_rgl> df(natom) -1.42996 1.73864 -2.66246
|
|
7005.0000 -128.49590 -126.42697 2.06893 1.74948 -126.39036 335.28361
|
|
7010.0000 -129.04395 -126.85633 2.18762 1.72120 -126.77928 308.56519
|
|
7015.0000 -128.92935 -126.93100 1.99835 1.72821 -126.68285 313.26102
|
|
7020.0000 -128.78064 -126.66218 2.11846 1.70591 -126.98960 293.84421
|
|
7025.0000 -128.90703 -127.05516 1.85187 1.71025 -126.92984 294.47290
|
|
7030.0000 -128.76836 -126.86664 1.90172 1.70407 -127.01483 289.42721
|
|
7035.0000 -128.95832 -126.91635 2.04197 1.72923 -126.66883 312.76981
|
|
7040.0000 -128.92937 -126.83265 2.09673 1.72279 -126.75748 307.59195
|
|
7045.0000 -128.86610 -126.70716 2.15895 1.72166 -126.77293 306.41116
|
|
7050.0000 -129.03946 -127.00776 2.03169 1.71155 -126.91201 298.60201
|
|
7055.0000 -128.67239 -126.86518 1.80721 1.70517 -126.99975 290.72814
|
|
7060.0000 -128.96325 -126.82279 2.14046 1.71368 -126.88276 301.25887
|
|
7065.0000 -128.93170 -126.51194 2.41976 1.72285 -126.75653 311.12835
|
|
7070.0000 -129.07779 -127.19458 1.88322 1.71747 -126.83051 302.91559
|
|
7075.0000 -129.04312 -126.89029 2.15284 1.70769 -126.96512 295.32336
|
|
7080.0000 -129.19636 -127.32288 1.87348 1.69590 -127.12720 286.80409
|
|
7085.0000 -128.87876 -126.79456 2.08420 1.70119 -127.05453 285.94803
|
|
7090.0000 -128.83492 -126.66120 2.17372 1.73984 -126.52290 329.06722
|
|
7095.0000 -128.89658 -127.01210 1.88448 1.71758 -126.82907 305.18951
|
|
7100.0000 -129.24905 -127.39911 1.84994 1.66866 -127.50182 255.97195
|
|
7105.0000 -128.82904 -126.23480 2.59424 1.71781 -126.82594 305.41807
|
|
7110.0000 -128.45126 -126.30505 2.14621 1.78525 -125.89841 373.36036
|
|
7115.0000 -128.94190 -126.77189 2.17001 1.75558 -126.30642 334.69593
|
|
7120.0000 -128.93893 -126.81651 2.12242 1.71713 -126.83531 307.08987
|
|
7125.0000 -128.86652 -126.86883 1.99769 1.71666 -126.84167 302.67253
|
|
7130.0000 -129.16198 -127.10288 2.05909 1.70658 -126.98039 300.53217
|
|
7135.0000 -129.34078 -127.59113 1.74965 1.68479 -127.28001 275.67371
|
|
7140.0000 -128.94691 -126.76246 2.18445 1.69317 -127.16482 287.40855
|
|
7145.0000 -128.68525 -126.61361 2.07164 1.71447 -126.87190 297.28322
|
|
7150.0000 -129.04142 -126.90744 2.13398 1.73830 -126.54416 326.17800
|
|
7155.0000 -129.05613 -127.23379 1.82234 1.71463 -126.86968 307.35572
|
|
7160.0000 -129.22460 -127.45622 1.76838 1.67069 -127.47392 262.24299
|
|
7165.0000 -128.85400 -126.67984 2.17416 1.70424 -127.01250 291.09140
|
|
7170.0000 -128.79556 -126.90927 1.88629 1.71901 -126.80934 308.39815
|
|
7175.0000 -129.00762 -126.82188 2.18574 1.72707 -126.69850 317.36053
|
|
7180.0000 -129.20465 -127.25705 1.94760 1.70641 -126.98264 297.81582
|
|
7185.0000 -128.90485 -126.75912 2.14573 1.69703 -127.11172 281.61579
|
|
7190.0000 -128.97007 -126.67012 2.29995 1.73223 -126.62761 318.39962
|
|
7195.0000 -129.11897 -127.35156 1.76741 1.69613 -127.12401 281.65713
|
|
7200.0000 -128.98488 -126.74637 2.23852 1.68437 -127.28584 269.25632
|
|
7205.0000 -128.26856 -125.96415 2.30440 1.73584 -126.57795 324.27088
|
|
7210.0000 -128.94742 -127.18393 1.76350 1.71270 -126.89620 300.37294
|
|
7215.0000 -128.32606 -126.34206 1.98400 1.72015 -126.79375 310.80488
|
|
7220.0000 -128.79891 -126.43272 2.36619 1.76766 -126.14035 355.21906
|
|
7225.0000 -129.04076 -127.27310 1.76767 1.70554 -126.99470 292.35500
|
|
7230.0000 -128.64151 -127.16557 1.47594 1.69816 -127.09609 284.80653
|
|
7235.0000 -128.60899 -127.14804 1.46095 1.70239 -127.03802 287.11719
|
|
7240.0000 -129.38258 -127.57172 1.81086 1.68283 -127.30701 269.71405
|
|
7245.0000 -129.29328 -127.25006 2.04322 1.67657 -127.39307 264.95316
|
|
7250.0000 -128.39340 -126.34785 2.04555 1.73151 -126.63747 316.30053
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 5.6627682 [s].
|
|
main_MD> Deallocating global variables
|