1814 lines
179 KiB
Plaintext
1814 lines
179 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_89.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 89 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1600
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main_MD> Size of nv and nvoiz: 89 8900
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main_MD> Size of nv and nvoiz: 89 8900
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 89
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 1.6064530188580457E-002 -1.6994396653854830E-002 7.0828706567645200E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28526495287234938 0.31643194744616632 0.29951867681208244 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5641289676943233E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.73090 -4.10905 1.35357
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force_rgl> df(natom) 2.45788 1.75101 1.01248
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preparo> THERMALIZATION PROCESS AT 1094.3047011717172
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -197.72165170862155 13.417803342313846 -211.13945505093540 6.8316027770058555E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 32
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FREEZING PROCESS: loop number 1 T-loop= 1077.0000000000000
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main_MD> interactions number 1 at Temperature= 1077.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.37890 0.74396 2.51540
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force_rgl> df(natom) 1.39739 1.31708 0.73650
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5.0000 -214.33146 -203.07299 11.25847 3.12312 -200.29398 1102.07640
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10.0000 -212.83856 -202.66456 10.17401 2.99153 -202.91708 996.51541
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15.0000 -214.02514 -202.25506 11.77008 3.02538 -202.24228 1040.68807
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20.0000 -214.56141 -201.84812 12.71329 3.01094 -202.53018 1034.48964
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25.0000 -216.54283 -203.26872 13.27411 2.97338 -203.27878 1037.66071
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30.0000 -213.17047 -200.94459 12.22589 2.98853 -202.97684 1023.49496
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35.0000 -214.26849 -200.62228 13.64620 3.14467 -199.86422 1105.89065
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40.0000 -212.33846 -199.35313 12.98533 3.11297 -200.49625 1104.51847
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45.0000 -214.17180 -202.43799 11.73381 3.12172 -200.32171 1081.68545
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50.0000 -213.98756 -203.61168 10.37588 2.96789 -203.38826 975.18716
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55.0000 -213.75785 -201.10617 12.65168 3.02886 -202.17284 1034.69760
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60.0000 -212.71568 -201.67218 11.04349 3.15022 -199.75362 1134.04145
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65.0000 -216.31287 -202.61612 13.69675 3.01873 -202.37483 1030.14485
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70.0000 -214.02500 -200.04452 13.98048 3.08401 -201.07357 1078.34183
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75.0000 -213.98524 -198.60677 15.37847 3.16438 -199.47145 1135.55552
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80.0000 -211.78043 -198.49431 13.28611 3.21531 -198.45627 1160.54906
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85.0000 -212.82297 -200.01880 12.80416 3.16659 -199.42739 1145.42004
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90.0000 -214.96988 -202.31719 12.65269 3.11704 -200.41518 1106.65412
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95.0000 -215.03350 -201.11815 13.91536 3.03820 -201.98668 1058.14723
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100.0000 -214.47286 -202.65121 11.82165 3.02297 -202.29026 1051.37310
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105.0000 -216.78916 -202.96495 13.82421 2.94926 -203.75955 976.27360
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110.0000 -212.59463 -199.79556 12.79908 3.06305 -201.49137 1065.66228
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115.0000 -209.95353 -197.90412 12.04941 3.16692 -199.42075 1122.67440
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120.0000 -212.78435 -199.48742 13.29693 3.22197 -198.32346 1178.62997
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125.0000 -214.53456 -201.99847 12.53609 3.04707 -201.80987 1074.21247
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130.0000 -213.54192 -203.25765 10.28427 2.94039 -203.93649 1013.19102
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135.0000 -212.62834 -200.84714 11.78120 3.04890 -201.77341 1035.86910
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140.0000 -214.33135 -201.94242 12.38893 3.07654 -201.22245 1079.09547
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145.0000 -212.68578 -199.77565 12.91012 3.06619 -201.42879 1069.75277
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150.0000 -211.02676 -197.90702 13.11974 3.24272 -197.90978 1162.63829
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155.0000 -212.94341 -199.89754 13.04587 3.15143 -199.72950 1121.27801
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160.0000 -212.68750 -198.43244 14.25506 3.20873 -198.58744 1148.20972
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165.0000 -214.95473 -200.92838 14.02635 3.09886 -200.77753 1094.59627
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170.0000 -212.02314 -199.90491 12.11823 3.16120 -199.53483 1124.68806
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175.0000 -212.39271 -200.49741 11.89531 3.16418 -199.47544 1102.33550
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180.0000 -214.31933 -201.81882 12.50051 3.06840 -201.38461 1068.89539
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185.0000 -214.55421 -200.46421 14.08999 3.06088 -201.53462 1062.83103
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190.0000 -213.49978 -200.05478 13.44500 3.13020 -200.15271 1128.08656
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195.0000 -213.52704 -199.35173 14.17531 3.04800 -201.79138 1055.83908
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200.0000 -211.92891 -199.86153 12.06739 3.20334 -198.69477 1131.09398
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205.0000 -214.47383 -203.35525 11.11858 3.06684 -201.41575 1074.82845
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210.0000 -215.01386 -202.84075 12.17311 2.94738 -203.79699 983.54523
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215.0000 -214.29423 -202.68908 11.60514 3.04021 -201.94655 1055.94857
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220.0000 -212.81958 -202.66399 10.15559 3.04454 -201.86022 1030.81034
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225.0000 -214.65253 -202.28025 12.37228 3.00350 -202.67835 1046.16931
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230.0000 -213.29680 -202.16788 11.12893 2.98723 -203.00266 1018.27854
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235.0000 -217.14733 -204.89164 12.25570 2.95147 -203.71552 991.00654
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240.0000 -215.42222 -204.03855 11.38367 3.02959 -202.15834 1044.79534
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245.0000 -215.69096 -204.02532 11.66563 2.94393 -203.86589 1012.79040
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250.0000 -214.50197 -203.04793 11.45404 2.93451 -204.05362 999.96769
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FREEZING PROCESS: loop number 2 T-loop= 1052.0000000000000
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main_MD> interactions number 2 at Temperature= 1052.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.89436 0.38418 -3.77803
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force_rgl> df(natom) 2.09270 0.63497 -0.08428
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255.0000 -215.50854 -203.58052 11.92801 2.99199 -202.90791 1023.39987
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260.0000 -213.97965 -201.90596 12.07369 2.98373 -203.07250 1014.67465
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265.0000 -215.05879 -203.76847 11.29032 3.02458 -202.25820 1057.47376
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270.0000 -215.93931 -203.36705 12.57226 2.98750 -202.99741 1026.64854
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275.0000 -215.11248 -202.51010 12.60238 3.00019 -202.74427 1044.73253
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280.0000 -215.46001 -203.55599 11.90403 2.92151 -204.31277 1000.35166
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285.0000 -214.83084 -200.06547 14.76537 3.06119 -201.52842 1082.94320
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290.0000 -215.71795 -202.12273 13.59522 3.10761 -200.60298 1116.93768
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295.0000 -213.61677 -201.25797 12.35879 3.02030 -202.34342 1027.75324
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300.0000 -214.20937 -202.63903 11.57033 3.03067 -202.13677 1031.09705
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305.0000 -212.90364 -201.75283 11.15081 3.04893 -201.77279 1064.52192
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310.0000 -212.19438 -197.77457 14.41980 3.14897 -199.77860 1110.58178
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315.0000 -211.92009 -196.87420 15.04589 3.26928 -197.38040 1185.91277
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320.0000 -213.20001 -199.68184 13.51817 3.19725 -198.81615 1145.50798
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325.0000 -214.89488 -202.03181 12.86307 3.09913 -200.77204 1130.04876
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330.0000 -214.96651 -201.44147 13.52504 3.01204 -202.50805 1036.23008
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335.0000 -215.89197 -204.08848 11.80349 3.03512 -202.04811 1047.59051
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340.0000 -214.98972 -204.45598 10.53374 2.93013 -204.14101 994.64434
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345.0000 -214.22379 -201.64940 12.57440 3.01977 -202.35406 1039.90941
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350.0000 -213.20734 -199.28591 13.92143 3.11091 -200.53726 1106.98425
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355.0000 -213.79396 -202.44325 11.35071 3.07541 -201.24500 1090.17423
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360.0000 -212.10347 -199.13933 12.96415 3.07802 -201.19286 1070.90098
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365.0000 -214.20201 -202.01376 12.18825 3.09415 -200.87146 1088.71521
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370.0000 -215.89822 -202.51736 13.38086 2.99669 -202.81409 1017.71908
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375.0000 -215.13688 -202.19557 12.94131 3.02307 -202.28822 1069.45714
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380.0000 -213.52190 -201.02266 12.49923 3.06117 -201.52885 1072.33247
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385.0000 -214.15516 -204.01728 10.13788 2.96880 -203.37017 1010.50937
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390.0000 -214.27590 -202.04800 12.22789 2.96531 -203.43968 1019.55255
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395.0000 -215.26691 -202.36353 12.90337 2.98375 -203.07218 1024.12832
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400.0000 -216.39580 -205.78880 10.60700 2.88541 -205.03238 966.71157
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405.0000 -215.23175 -204.69544 10.53631 2.87080 -205.32361 954.95016
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410.0000 -217.52331 -203.76968 13.75363 2.93309 -204.08189 1005.05768
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415.0000 -214.56227 -203.79690 10.76537 2.95548 -203.63562 982.87140
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420.0000 -213.46444 -201.80615 11.65829 3.00100 -202.72815 1058.03607
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425.0000 -215.33646 -203.34877 11.98768 3.00620 -202.62459 1014.68612
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430.0000 -212.82731 -199.30299 13.52431 3.06067 -201.53875 1038.99081
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435.0000 -212.27129 -198.71724 13.55405 3.12954 -200.16591 1083.79025
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440.0000 -211.89177 -199.20690 12.68488 3.17882 -199.18348 1134.25178
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445.0000 -216.29800 -203.71928 12.57872 3.07618 -201.22964 1066.80852
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450.0000 -214.48832 -203.10651 11.38182 2.91842 -204.37431 989.88821
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455.0000 -215.86715 -202.98055 12.88660 3.00410 -202.66633 1023.23245
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460.0000 -214.05839 -201.71881 12.33959 2.99024 -202.94277 1015.12240
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465.0000 -214.48102 -203.49943 10.98159 3.00926 -202.56350 1026.68667
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470.0000 -215.56164 -202.36056 13.20109 3.02192 -202.31112 1006.06876
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475.0000 -210.41780 -197.70704 12.71077 3.13831 -199.99118 1108.17972
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480.0000 -213.37380 -199.50134 13.87246 3.22565 -198.25004 1122.26330
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485.0000 -212.64648 -200.73527 11.91121 3.11371 -200.48150 1064.79466
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490.0000 -213.30848 -201.28538 12.02309 3.05153 -201.72089 1056.62262
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495.0000 -214.04622 -201.16876 12.87747 3.09810 -200.79259 1071.60301
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500.0000 -216.19377 -203.70681 12.48696 2.98502 -203.04684 1030.73861
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FREEZING PROCESS: loop number 3 T-loop= 1027.0000000000000
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main_MD> interactions number 3 at Temperature= 1027.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.25729 -0.03152 -1.71404
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force_rgl> df(natom) -1.60952 1.68721 0.81428
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505.0000 -214.84194 -203.98026 10.86167 2.95962 -203.55304 999.86873
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510.0000 -215.96738 -204.29072 11.67665 2.93281 -204.08760 980.93184
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515.0000 -213.93290 -200.91588 13.01702 3.00141 -202.71995 1028.15036
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520.0000 -214.14952 -201.90617 12.24335 3.06609 -201.43067 1065.70398
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525.0000 -214.89543 -203.91040 10.98504 3.00299 -202.68845 1045.12704
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530.0000 -215.34869 -202.96537 12.38331 2.98909 -202.96572 1018.93296
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535.0000 -214.96913 -201.90965 13.05948 3.03185 -202.11329 1020.36934
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540.0000 -216.18429 -204.24474 11.93954 3.05416 -201.66843 1054.36696
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545.0000 -215.62967 -203.66736 11.96231 2.89145 -204.91195 973.99443
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550.0000 -215.91743 -201.91352 14.00391 3.00624 -202.62376 1040.82710
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555.0000 -214.20213 -202.18669 12.01544 3.03272 -202.09598 1050.44547
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560.0000 -215.22857 -204.04404 11.18454 2.96422 -203.46143 1025.55923
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|
565.0000 -215.93442 -204.31774 11.61668 2.93614 -204.02121 985.59807
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|
570.0000 -213.96322 -203.25581 10.70741 2.90549 -204.63221 957.21629
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|
575.0000 -213.50505 -200.67621 12.82884 3.08387 -201.07621 1074.07538
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580.0000 -213.75446 -201.14293 12.61153 3.09096 -200.93505 1064.37272
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585.0000 -215.25175 -203.33143 11.92032 3.03030 -202.14407 1053.40515
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|
590.0000 -214.44823 -204.22257 10.22567 2.94071 -203.92999 1028.32841
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|
595.0000 -213.99727 -201.13305 12.86421 2.96566 -203.43270 996.74687
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|
600.0000 -216.74851 -204.23577 12.51274 3.00415 -202.66542 1055.84166
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|
605.0000 -215.35100 -201.49025 13.86075 2.96720 -203.40191 1022.55537
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|
610.0000 -213.96423 -202.34766 11.61657 3.07595 -201.23421 1037.62119
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|
615.0000 -215.57906 -203.17256 12.40650 2.99867 -202.77470 1023.56831
|
|
620.0000 -215.69983 -203.07514 12.62469 2.99719 -202.80416 1005.34737
|
|
625.0000 -215.38081 -205.48669 9.89412 2.90211 -204.69949 919.46446
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|
630.0000 -214.91786 -205.16100 9.75685 2.89589 -204.82358 960.09986
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|
635.0000 -214.94164 -205.11301 9.82862 2.83733 -205.99090 902.84761
|
|
640.0000 -216.11799 -203.17722 12.94077 2.91741 -204.39459 980.44530
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|
645.0000 -215.86322 -203.38027 12.48295 2.94748 -203.79510 1002.53442
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|
650.0000 -215.78877 -204.66751 11.12127 2.90881 -204.56588 955.96674
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|
655.0000 -217.95385 -205.55801 12.39584 2.89339 -204.87321 966.46874
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|
660.0000 -216.04147 -204.41549 11.62598 2.83546 -206.02805 897.94148
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|
665.0000 -215.11980 -202.43073 12.68907 3.00414 -202.66563 1031.22745
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|
670.0000 -212.30072 -199.18525 13.11547 3.04584 -201.83436 1056.74332
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|
675.0000 -214.99048 -200.47958 14.51090 3.14389 -199.87984 1110.11982
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|
680.0000 -213.50259 -201.91918 11.58341 3.14809 -199.79613 1109.51976
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|
685.0000 -213.12970 -201.19697 11.93273 3.05079 -201.73572 1048.47309
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|
690.0000 -216.43702 -204.62342 11.81360 2.99888 -202.77049 1039.06124
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|
695.0000 -216.11888 -203.28749 12.83139 2.92250 -204.29303 985.94997
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|
700.0000 -214.61844 -202.10996 12.50848 3.05398 -201.67211 1059.03265
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|
705.0000 -212.56981 -200.76705 11.80275 3.05532 -201.64541 1045.06528
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|
710.0000 -214.09311 -201.20454 12.88858 3.04678 -201.81561 1052.75541
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|
715.0000 -213.52540 -201.47093 12.05448 3.05627 -201.62649 1074.56554
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|
720.0000 -213.32138 -201.32399 11.99739 3.04521 -201.84698 1043.99454
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|
725.0000 -214.78489 -202.83211 11.95277 3.07786 -201.19606 1072.10080
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|
730.0000 -213.84866 -200.82888 13.01978 3.01032 -202.54243 1034.63178
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|
735.0000 -215.33905 -203.72351 11.61554 3.00725 -202.60367 1035.88848
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740.0000 -215.03084 -203.48710 11.54374 2.97909 -203.16490 1004.84443
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745.0000 -213.98074 -201.20814 12.77260 3.04000 -201.95082 1066.15104
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750.0000 -213.26881 -201.04423 12.22458 3.04791 -201.79320 1050.30227
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FREEZING PROCESS: loop number 4 T-loop= 1002.0000000000000
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main_MD> interactions number 4 at Temperature= 1002.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.21546 -0.99774 -0.11289
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|
force_rgl> df(natom) -0.49426 -4.54002 -1.62385
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|
755.0000 -214.79375 -203.13288 11.66087 2.98043 -203.13829 1024.48049
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|
760.0000 -211.43827 -198.59315 12.84513 3.08727 -201.00853 1086.28703
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|
765.0000 -214.34507 -200.80325 13.54182 3.13129 -200.13107 1098.09105
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|
770.0000 -215.05955 -202.77944 12.28011 3.02301 -202.28947 1053.25881
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|
775.0000 -215.62471 -204.50961 11.11510 2.95967 -203.55212 981.05942
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|
780.0000 -216.28443 -204.90644 11.37800 2.87951 -205.15001 962.90235
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|
785.0000 -216.48082 -204.00243 12.47839 2.93393 -204.06516 998.90135
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|
790.0000 -214.87308 -203.75492 11.11816 2.95503 -203.64454 1007.68462
|
|
795.0000 -214.32611 -202.80779 11.51832 3.01119 -202.52500 1003.51744
|
|
800.0000 -212.83064 -200.15730 12.67334 3.10331 -200.68870 1068.75998
|
|
805.0000 -212.05170 -201.07276 10.97893 3.07186 -201.31571 1072.81056
|
|
810.0000 -214.68145 -203.98867 10.69277 3.06765 -201.39968 1062.85380
|
|
815.0000 -213.96657 -204.58772 9.37885 2.92386 -204.26594 977.92173
|
|
820.0000 -217.37285 -206.54303 10.82982 2.88149 -205.11062 953.16149
|
|
825.0000 -214.81050 -205.11244 9.69806 2.83913 -205.95491 933.37118
|
|
830.0000 -216.62386 -207.01725 9.60661 2.86308 -205.47755 886.34396
|
|
835.0000 -216.01976 -205.92984 10.08992 2.80081 -206.71888 891.09274
|
|
840.0000 -214.96271 -203.70376 11.25895 2.88713 -204.99811 957.99831
|
|
845.0000 -213.75846 -202.95700 10.80146 2.91395 -204.46343 949.90119
|
|
850.0000 -214.29005 -201.67533 12.61472 3.03109 -202.12848 1019.77195
|
|
855.0000 -212.69799 -199.91686 12.78113 3.09577 -200.83908 1078.50152
|
|
860.0000 -212.84997 -200.68686 12.16311 3.10631 -200.62893 1070.58888
|
|
865.0000 -214.62790 -204.50514 10.12277 3.01802 -202.38892 1055.93817
|
|
870.0000 -216.54405 -206.26833 10.27572 2.91012 -204.53981 953.67485
|
|
875.0000 -217.52291 -207.37326 10.14966 2.83765 -205.98437 918.70533
|
|
880.0000 -217.10983 -207.19523 9.91460 2.75649 -207.60218 870.68088
|
|
885.0000 -216.08158 -205.32453 10.75706 2.81281 -206.47969 910.62090
|
|
890.0000 -214.68816 -204.50079 10.18737 2.90615 -204.61887 954.42492
|
|
895.0000 -215.68160 -202.05646 13.62513 2.95812 -203.58302 989.52962
|
|
900.0000 -217.00663 -206.08968 10.91695 2.93125 -204.11856 969.22868
|
|
905.0000 -215.47349 -205.30118 10.17231 2.82992 -206.13845 898.38842
|
|
910.0000 -216.88566 -204.97836 11.90730 2.97001 -203.34605 1025.57520
|
|
915.0000 -214.78868 -203.60565 11.18304 2.98382 -203.07067 1019.99762
|
|
920.0000 -214.99784 -202.03380 12.96404 3.01454 -202.45841 1040.66790
|
|
925.0000 -212.81662 -200.51221 12.30441 3.04344 -201.88215 1048.93144
|
|
930.0000 -212.75534 -202.04006 10.71528 3.08542 -201.04544 1047.41384
|
|
935.0000 -214.56207 -201.80431 12.75776 3.08122 -201.12910 1076.76078
|
|
940.0000 -214.38728 -200.85267 13.53461 3.04357 -201.87954 1082.91165
|
|
945.0000 -214.69626 -201.56550 13.13076 3.05917 -201.56874 1077.00741
|
|
950.0000 -213.08890 -202.52480 10.56410 2.98647 -203.01787 1008.06524
|
|
955.0000 -214.34096 -202.73872 11.60224 3.07390 -201.27510 1096.22556
|
|
960.0000 -215.69816 -203.44535 12.25281 2.99314 -202.88491 1020.41977
|
|
965.0000 -213.62641 -203.17280 10.45361 2.97896 -203.16760 1034.16982
|
|
970.0000 -215.98418 -205.83258 10.15160 2.91908 -204.36131 967.17380
|
|
975.0000 -217.20478 -205.96930 11.23548 2.86462 -205.44690 942.15251
|
|
980.0000 -215.46160 -204.01118 11.45042 2.90693 -204.60339 975.77931
|
|
985.0000 -216.08382 -204.40268 11.68114 2.91883 -204.36611 988.73201
|
|
990.0000 -214.25723 -203.86258 10.39465 2.90046 -204.73229 966.83051
|
|
995.0000 -217.21875 -204.70939 12.50936 2.95491 -203.64706 1022.32563
|
|
1000.0000 -215.75786 -205.46854 10.28932 2.86735 -205.39248 926.65052
|
|
FREEZING PROCESS: loop number 5 T-loop= 977.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 977.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.04182 1.27563 0.67063
|
|
force_rgl> df(natom) 1.85175 2.08210 -0.73888
|
|
1005.0000 -216.21062 -206.00337 10.20725 2.90452 -204.65153 956.86564
|
|
1010.0000 -214.94062 -202.70713 12.23349 2.96280 -203.48969 983.32702
|
|
1015.0000 -214.61919 -202.65232 11.96687 3.01444 -202.46023 1014.70770
|
|
1020.0000 -216.65856 -205.37772 11.28084 3.00466 -202.65519 1057.60166
|
|
1025.0000 -215.19045 -203.80925 11.38120 2.95410 -203.66303 1003.27390
|
|
1030.0000 -218.40853 -205.84571 12.56281 2.86122 -205.51456 924.60865
|
|
1035.0000 -216.26883 -204.51283 11.75600 2.86544 -205.43038 946.99465
|
|
1040.0000 -218.06644 -207.09417 10.97228 2.83492 -206.03876 937.10610
|
|
1045.0000 -218.28573 -208.87766 9.40807 2.78344 -207.06514 882.31534
|
|
1050.0000 -216.66035 -206.12003 10.54032 2.76316 -207.46931 882.48746
|
|
1055.0000 -218.07520 -207.56670 10.50850 2.83825 -205.97254 931.85439
|
|
1060.0000 -215.17275 -204.14255 11.03020 2.80271 -206.68098 929.56456
|
|
1065.0000 -214.45157 -202.38305 12.06852 2.96978 -203.35060 1009.03090
|
|
1070.0000 -213.57135 -202.32788 11.24347 2.99193 -202.90900 1019.25899
|
|
1075.0000 -214.24074 -202.89920 11.34154 2.98664 -203.01450 1035.33299
|
|
1080.0000 -216.94549 -204.12469 12.82080 2.99735 -202.80098 1038.83391
|
|
1085.0000 -217.36680 -207.20161 10.16519 2.83219 -206.09321 913.18789
|
|
1090.0000 -214.30898 -204.37122 9.93775 2.84464 -205.84506 924.43841
|
|
1095.0000 -213.05855 -202.52954 10.52901 2.96364 -203.47285 988.99435
|
|
1100.0000 -215.65774 -203.39288 12.26486 2.92937 -204.15606 984.07717
|
|
1105.0000 -214.83384 -203.23755 11.59629 2.99388 -202.87006 1018.98188
|
|
1110.0000 -214.20345 -203.51441 10.68904 2.95933 -203.55894 982.63350
|
|
1115.0000 -215.87353 -205.45625 10.41728 2.90881 -204.56592 980.16908
|
|
1120.0000 -216.08400 -205.66866 10.41534 2.89004 -204.94002 970.27501
|
|
1125.0000 -215.84657 -205.15774 10.68883 2.84819 -205.77428 932.17677
|
|
1130.0000 -215.10795 -205.77271 9.33524 2.86884 -205.36267 972.18360
|
|
1135.0000 -215.81843 -204.66328 11.15515 2.89546 -204.83213 963.85681
|
|
1140.0000 -217.45557 -204.42746 13.02811 2.89408 -204.85948 959.37370
|
|
1145.0000 -215.49127 -204.44826 11.04300 2.93773 -203.98951 995.21320
|
|
1150.0000 -215.55221 -204.66037 10.89185 2.86841 -205.37124 956.50154
|
|
1155.0000 -215.16493 -204.51026 10.65467 2.88777 -204.98540 958.99840
|
|
1160.0000 -216.17334 -204.81576 11.35758 2.92417 -204.25978 982.47037
|
|
1165.0000 -216.01918 -206.10901 9.91017 2.84464 -205.84509 948.02491
|
|
1170.0000 -217.21690 -206.96534 10.25156 2.81853 -206.36557 929.72437
|
|
1175.0000 -218.45088 -205.88722 12.56366 2.84300 -205.87776 932.71177
|
|
1180.0000 -215.20132 -203.96144 11.23989 2.85576 -205.62349 931.44624
|
|
1185.0000 -213.84387 -204.03513 9.80874 2.94719 -203.80096 998.01035
|
|
1190.0000 -215.15148 -204.42516 10.72631 2.88974 -204.94611 912.61525
|
|
1195.0000 -214.23674 -203.25754 10.97920 2.96806 -203.38493 984.56954
|
|
1200.0000 -215.00458 -205.03620 9.96839 2.92578 -204.22770 976.66905
|
|
1205.0000 -216.08070 -203.68740 12.39330 2.92195 -204.30397 972.21198
|
|
1210.0000 -214.23867 -203.02854 11.21014 2.96155 -203.51452 1003.29507
|
|
1215.0000 -214.93476 -203.97364 10.96112 2.99095 -202.92861 1002.28768
|
|
1220.0000 -214.21264 -203.20395 11.00869 2.94394 -203.86559 972.19507
|
|
1225.0000 -213.83613 -201.59561 12.24052 3.05714 -201.60905 1060.24506
|
|
1230.0000 -213.76194 -202.49373 11.26821 3.03813 -201.98801 1066.09557
|
|
1235.0000 -215.22057 -203.27507 11.94550 2.99247 -202.89830 1021.25310
|
|
1240.0000 -213.50485 -201.80497 11.69987 2.97697 -203.20723 991.41903
|
|
1245.0000 -212.87494 -201.65080 11.22414 3.06668 -201.41889 1053.39207
|
|
1250.0000 -214.60173 -201.58694 13.01479 3.03067 -202.13677 1029.28431
|
|
FREEZING PROCESS: loop number 6 T-loop= 952.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 952.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.94182 -1.06447 -0.41383
|
|
force_rgl> df(natom) -6.62434 -2.66290 6.67244
|
|
1255.0000 -214.52947 -201.71052 12.81896 3.05716 -201.60869 1042.09810
|
|
1260.0000 -216.47914 -206.14004 10.33911 2.97052 -203.33584 1008.61927
|
|
1265.0000 -216.31321 -204.83119 11.48201 2.89706 -204.80020 960.17462
|
|
1270.0000 -215.88017 -204.53247 11.34770 2.91638 -204.41497 977.56117
|
|
1275.0000 -217.22651 -205.16617 12.06034 2.89251 -204.89087 958.89070
|
|
1280.0000 -216.03632 -205.14928 10.88704 2.89444 -204.85233 970.74570
|
|
1285.0000 -216.06802 -205.43961 10.62841 2.87412 -205.25739 926.50798
|
|
1290.0000 -215.61159 -203.84583 11.76576 2.94046 -203.93507 970.84013
|
|
1295.0000 -215.36347 -204.76951 10.59396 2.94709 -203.80289 1000.92948
|
|
1300.0000 -217.95254 -205.47926 12.47328 2.95001 -203.74470 998.64540
|
|
1305.0000 -215.50060 -203.28199 12.21861 2.87737 -205.19270 964.95799
|
|
1310.0000 -215.56019 -204.35867 11.20152 2.96328 -203.48012 1017.59753
|
|
1315.0000 -214.55819 -202.33762 12.22058 2.96880 -203.37004 1005.13605
|
|
1320.0000 -215.42774 -204.03049 11.39725 2.96548 -203.43637 999.10752
|
|
1325.0000 -216.31069 -205.11670 11.19399 2.87105 -205.31866 957.15539
|
|
1330.0000 -215.91872 -205.22611 10.69261 2.91502 -204.44207 968.54571
|
|
1335.0000 -217.10074 -205.85536 11.24538 2.86638 -205.41172 956.73707
|
|
1340.0000 -216.82786 -205.53285 11.29501 2.77836 -207.16627 909.84672
|
|
1345.0000 -216.27179 -205.86791 10.40388 2.85737 -205.59128 929.88525
|
|
1350.0000 -215.75927 -204.77006 10.98921 2.91871 -204.36854 958.25150
|
|
1355.0000 -218.01400 -205.79415 12.21984 2.84047 -205.92818 921.21949
|
|
1360.0000 -216.21473 -205.72145 10.49328 2.86466 -205.44607 952.12732
|
|
1365.0000 -214.59549 -203.01667 11.57881 2.96883 -203.36957 1018.42429
|
|
1370.0000 -216.48125 -206.07648 10.40477 2.87680 -205.20408 937.11872
|
|
1375.0000 -217.10105 -205.30412 11.79693 2.89369 -204.86739 988.05601
|
|
1380.0000 -217.08535 -205.77824 11.30712 2.84717 -205.79472 958.43205
|
|
1385.0000 -216.88847 -206.16272 10.72576 2.91699 -204.40281 958.89541
|
|
1390.0000 -216.40298 -203.27975 13.12323 2.87182 -205.30325 927.55450
|
|
1395.0000 -215.55621 -205.11565 10.44057 2.90785 -204.58514 975.84570
|
|
1400.0000 -214.93257 -204.15659 10.77599 2.85198 -205.69873 955.35718
|
|
1405.0000 -217.99321 -206.14744 11.84577 2.81659 -206.40434 910.53293
|
|
1410.0000 -215.85310 -205.36127 10.49183 2.90109 -204.71987 993.12997
|
|
1415.0000 -215.18294 -204.41315 10.76980 2.86530 -205.43326 942.51042
|
|
1420.0000 -214.83148 -204.84926 9.98222 2.89391 -204.86292 946.81772
|
|
1425.0000 -217.10840 -205.66450 11.44389 2.87522 -205.23545 937.51727
|
|
1430.0000 -218.03233 -206.61743 11.41490 2.83409 -206.05543 923.67290
|
|
1435.0000 -217.25615 -206.42676 10.82939 2.80047 -206.72563 900.44230
|
|
1440.0000 -216.39534 -203.89840 12.49694 2.83721 -205.99320 938.72605
|
|
1445.0000 -214.03260 -202.69063 11.34196 2.97427 -203.26104 1034.11024
|
|
1450.0000 -216.29272 -206.05403 10.23869 2.95207 -203.70365 1015.40594
|
|
1455.0000 -216.05246 -204.90248 11.14998 2.84772 -205.78365 931.94323
|
|
1460.0000 -216.76148 -206.98079 9.78069 2.85315 -205.67549 947.13267
|
|
1465.0000 -214.76206 -203.82591 10.93615 2.85468 -205.64504 924.01898
|
|
1470.0000 -215.58937 -205.10466 10.48472 2.90045 -204.73259 978.93455
|
|
1475.0000 -216.85811 -204.61691 12.24119 2.86960 -205.34760 957.01949
|
|
1480.0000 -216.44270 -206.84299 9.59971 2.85846 -205.56957 937.10722
|
|
1485.0000 -217.88823 -207.60259 10.28564 2.82533 -206.23008 915.91310
|
|
1490.0000 -216.25082 -204.92528 11.32554 2.80865 -206.56242 908.40676
|
|
1495.0000 -217.16630 -206.62836 10.53794 2.88386 -205.06328 956.34199
|
|
1500.0000 -217.15515 -206.67262 10.48253 2.79885 -206.75796 895.95148
|
|
FREEZING PROCESS: loop number 7 T-loop= 927.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 927.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.79829 2.54884 -0.68277
|
|
force_rgl> df(natom) -2.35599 -0.99547 -0.00407
|
|
1505.0000 -216.78413 -206.78627 9.99786 2.78016 -207.13039 902.22792
|
|
1510.0000 -216.40511 -206.80766 9.59745 2.79037 -206.92682 872.78228
|
|
1515.0000 -216.78656 -207.43598 9.35058 2.72944 -208.14156 861.24991
|
|
1520.0000 -217.00516 -207.74325 9.26191 2.75166 -207.69858 868.03015
|
|
1525.0000 -216.50457 -205.42116 11.08341 2.83006 -206.13564 919.84428
|
|
1530.0000 -217.39986 -205.59103 11.80883 2.85707 -205.59723 907.64353
|
|
1535.0000 -216.70051 -205.79713 10.90339 2.88348 -205.07089 937.08947
|
|
1540.0000 -216.69198 -206.46536 10.22663 2.83294 -206.07822 917.06131
|
|
1545.0000 -217.23527 -208.07360 9.16167 2.72969 -208.13652 852.32456
|
|
1550.0000 -216.48755 -205.75737 10.73018 2.76458 -207.44096 869.32550
|
|
1555.0000 -216.85663 -206.45426 10.40237 2.84541 -205.82973 933.60186
|
|
1560.0000 -217.66251 -207.73918 9.92332 2.81518 -206.43229 905.65127
|
|
1565.0000 -216.35426 -205.32999 11.02427 2.81451 -206.44579 931.74987
|
|
1570.0000 -215.59249 -205.13519 10.45730 2.81879 -206.36032 946.88780
|
|
1575.0000 -217.18042 -206.12063 11.05979 2.80002 -206.73449 888.80706
|
|
1580.0000 -217.81719 -207.90631 9.91087 2.79522 -206.83015 924.29755
|
|
1585.0000 -217.45255 -206.91135 10.54120 2.83587 -206.01995 924.29894
|
|
1590.0000 -216.71546 -206.72540 9.99006 2.78927 -206.94885 926.31921
|
|
1595.0000 -216.28431 -204.52286 11.76145 2.85631 -205.61248 930.45497
|
|
1600.0000 -218.11799 -206.09242 12.02557 2.93930 -203.95819 970.43593
|
|
1605.0000 -215.22999 -205.21750 10.01250 2.86376 -205.46401 953.10265
|
|
1610.0000 -215.87911 -203.09296 12.78615 2.94986 -203.74768 991.23390
|
|
1615.0000 -215.44253 -204.49969 10.94284 2.94276 -203.88924 968.30640
|
|
1620.0000 -215.69593 -204.45581 11.24012 2.91841 -204.37452 978.05583
|
|
1625.0000 -215.54297 -204.14567 11.39730 2.91496 -204.44335 983.13705
|
|
1630.0000 -216.45474 -204.45690 11.99784 2.94697 -203.80517 989.14621
|
|
1635.0000 -217.80209 -206.79368 11.00841 2.87232 -205.29336 965.11037
|
|
1640.0000 -217.00955 -207.53124 9.47831 2.77328 -207.26767 889.55598
|
|
1645.0000 -217.67841 -207.64211 10.03630 2.78817 -206.97074 879.75331
|
|
1650.0000 -218.71962 -207.98444 10.73518 2.82944 -206.14812 940.02610
|
|
1655.0000 -217.52345 -206.78608 10.73737 2.76517 -207.42915 897.02479
|
|
1660.0000 -217.50066 -205.71102 11.78964 2.82202 -206.29596 912.40593
|
|
1665.0000 -217.27840 -208.16728 9.11112 2.78823 -206.96960 897.28285
|
|
1670.0000 -217.39209 -208.05607 9.33602 2.77891 -207.15545 856.27610
|
|
1675.0000 -215.24880 -205.22975 10.01905 2.83742 -205.98894 926.38151
|
|
1680.0000 -218.00946 -207.99983 10.00963 2.81316 -206.47271 914.58083
|
|
1685.0000 -216.63915 -206.18562 10.45352 2.82376 -206.26139 907.24994
|
|
1690.0000 -216.35011 -205.72991 10.62019 2.85520 -205.63458 942.09168
|
|
1695.0000 -217.81404 -206.95418 10.85986 2.83625 -206.01229 925.32239
|
|
1700.0000 -215.61712 -204.51999 11.09713 2.84247 -205.88841 938.68907
|
|
1705.0000 -218.89281 -209.10972 9.78309 2.74209 -207.88942 875.61794
|
|
1710.0000 -218.34177 -208.54796 9.79382 2.69424 -208.84322 853.28765
|
|
1715.0000 -216.68338 -206.50971 10.17367 2.78570 -207.02003 896.65081
|
|
1720.0000 -219.10761 -208.42339 10.68422 2.75038 -207.72401 882.56614
|
|
1725.0000 -218.23521 -208.24252 9.99269 2.73388 -208.05305 864.79900
|
|
1730.0000 -214.90334 -204.90138 10.00195 2.79626 -206.80948 910.87568
|
|
1735.0000 -216.41923 -204.59031 11.82892 2.97719 -203.20295 1010.64998
|
|
1740.0000 -215.70362 -204.01573 11.68789 2.91760 -204.39079 950.97872
|
|
1745.0000 -215.01490 -205.25339 9.76152 2.98074 -203.13212 1024.51704
|
|
1750.0000 -217.44891 -207.17576 10.27315 2.80457 -206.64392 925.45746
|
|
FREEZING PROCESS: loop number 8 T-loop= 902.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 902.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.10637 -0.19630 1.92172
|
|
force_rgl> df(natom) 0.97673 0.00173 -0.86187
|
|
1755.0000 -216.35533 -206.47445 9.88089 2.75288 -207.67432 854.66806
|
|
1760.0000 -217.95780 -206.74851 11.20929 2.81576 -206.42072 910.96857
|
|
1765.0000 -214.86706 -203.61075 11.25631 2.85890 -205.56087 939.60460
|
|
1770.0000 -216.45893 -204.87949 11.57943 2.97221 -203.30207 998.09806
|
|
1775.0000 -216.56111 -205.17844 11.38267 2.86279 -205.48327 968.09870
|
|
1780.0000 -215.45682 -204.28222 11.17459 2.90205 -204.70078 949.60873
|
|
1785.0000 -213.73503 -204.43247 9.30255 2.88027 -205.13489 943.98271
|
|
1790.0000 -216.00019 -205.26489 10.73530 2.91494 -204.44382 964.78068
|
|
1795.0000 -217.45706 -208.49381 8.96325 2.80306 -206.67396 891.92335
|
|
1800.0000 -218.21709 -208.67321 9.54387 2.66952 -209.33590 801.44795
|
|
1805.0000 -215.51834 -205.57910 9.93924 2.75807 -207.57080 876.70156
|
|
1810.0000 -217.57475 -206.54218 11.03257 2.82605 -206.21576 926.80924
|
|
1815.0000 -217.68187 -206.81357 10.86830 2.81284 -206.47900 911.61606
|
|
1820.0000 -217.34464 -206.59562 10.74902 2.76990 -207.33495 894.41093
|
|
1825.0000 -217.43181 -207.63024 9.80156 2.80195 -206.69606 921.59506
|
|
1830.0000 -217.59275 -206.94813 10.64462 2.77574 -207.21863 885.99319
|
|
1835.0000 -217.28708 -207.69955 9.58753 2.75412 -207.64956 887.13662
|
|
1840.0000 -218.10854 -209.16351 8.94502 2.67489 -209.22892 824.53442
|
|
1845.0000 -219.02319 -208.78231 10.24089 2.69713 -208.78560 847.71059
|
|
1850.0000 -218.50505 -208.35568 10.14937 2.72112 -208.30732 858.13021
|
|
1855.0000 -218.69608 -208.54889 10.14718 2.69143 -208.89908 844.17654
|
|
1860.0000 -218.69088 -207.72712 10.96376 2.72789 -208.17234 855.04693
|
|
1865.0000 -218.08020 -207.46618 10.61403 2.80082 -206.71866 913.93692
|
|
1870.0000 -217.79137 -207.36306 10.42831 2.79603 -206.81415 915.42105
|
|
1875.0000 -214.45669 -204.15163 10.30506 2.83778 -205.98191 916.57874
|
|
1880.0000 -216.07374 -204.53267 11.54106 2.89762 -204.78890 963.56654
|
|
1885.0000 -215.64183 -205.80190 9.83993 2.86434 -205.45231 953.61162
|
|
1890.0000 -216.61617 -206.61397 10.00220 2.88348 -205.07088 959.67686
|
|
1895.0000 -218.29758 -208.62461 9.67297 2.75577 -207.61669 888.77681
|
|
1900.0000 -217.95359 -207.17387 10.77972 2.79139 -206.90665 912.41857
|
|
1905.0000 -213.94630 -204.66772 9.27858 2.84504 -205.83704 941.13935
|
|
1910.0000 -215.83747 -204.91750 10.91998 2.92547 -204.23391 976.45134
|
|
1915.0000 -215.96775 -205.32229 10.64546 2.88581 -205.02436 953.84863
|
|
1920.0000 -213.46878 -203.32893 10.13985 2.94052 -203.93383 987.50357
|
|
1925.0000 -214.90997 -203.81365 11.09631 2.96900 -203.36601 1010.57941
|
|
1930.0000 -216.95442 -205.59026 11.36416 2.91575 -204.42763 959.44091
|
|
1935.0000 -218.09141 -207.57609 10.51531 2.78551 -207.02388 884.04958
|
|
1940.0000 -217.35797 -207.21534 10.14263 2.78896 -206.95498 901.25373
|
|
1945.0000 -216.91101 -206.66095 10.25006 2.84873 -205.76353 926.24640
|
|
1950.0000 -218.01193 -207.44571 10.56621 2.75712 -207.58966 878.71452
|
|
1955.0000 -215.88239 -206.26560 9.61679 2.80084 -206.71826 914.27638
|
|
1960.0000 -217.36688 -206.94506 10.42182 2.83787 -205.97997 921.18551
|
|
1965.0000 -215.44648 -205.39850 10.04799 2.86242 -205.49065 921.99796
|
|
1970.0000 -216.36580 -206.27652 10.08928 2.83360 -206.06519 917.29557
|
|
1975.0000 -216.90266 -206.52929 10.37337 2.84223 -205.89320 917.86348
|
|
1980.0000 -217.42083 -206.29939 11.12144 2.81662 -206.40359 911.20713
|
|
1985.0000 -217.67768 -206.47442 11.20327 2.86605 -205.41839 954.61511
|
|
1990.0000 -216.95932 -207.83397 9.12534 2.74406 -207.85015 853.16045
|
|
1995.0000 -217.06169 -207.29735 9.76434 2.74199 -207.89133 869.11102
|
|
2000.0000 -218.98765 -207.32777 11.65988 2.76160 -207.50047 883.82839
|
|
FREEZING PROCESS: loop number 9 T-loop= 877.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 877.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.32917 0.33308 0.56466
|
|
force_rgl> df(natom) 0.87131 -0.62498 -3.86721
|
|
2005.0000 -216.76250 -206.32145 10.44105 2.76518 -207.42908 870.55305
|
|
2010.0000 -216.88312 -206.80964 10.07348 2.79046 -206.92503 909.62817
|
|
2015.0000 -217.55591 -207.84030 9.71561 2.81770 -206.38203 894.34951
|
|
2020.0000 -220.25335 -211.15008 9.10327 2.66481 -209.42987 811.81176
|
|
2025.0000 -218.12353 -208.63752 9.48601 2.62400 -210.24326 781.74608
|
|
2030.0000 -218.14045 -208.93648 9.20397 2.72998 -208.13073 875.65935
|
|
2035.0000 -218.79601 -209.01099 9.78502 2.68132 -209.10065 819.06161
|
|
2040.0000 -219.26638 -208.78119 10.48520 2.68721 -208.98322 838.34149
|
|
2045.0000 -217.86770 -207.65052 10.21718 2.71383 -208.45261 817.79311
|
|
2050.0000 -217.67649 -208.68215 8.99435 2.73177 -208.09497 841.10698
|
|
2055.0000 -217.58347 -207.55469 10.02878 2.75007 -207.73029 861.14915
|
|
2060.0000 -217.68687 -207.97235 9.71452 2.76246 -207.48331 862.95796
|
|
2065.0000 -217.95514 -208.78885 9.16628 2.76976 -207.33781 843.44436
|
|
2070.0000 -217.62164 -208.88269 8.73895 2.66072 -209.51137 786.03007
|
|
2075.0000 -218.13343 -208.40177 9.73166 2.77098 -207.31350 863.26463
|
|
2080.0000 -216.63439 -207.24137 9.39303 2.76524 -207.42782 872.24739
|
|
2085.0000 -216.90070 -207.66899 9.23171 2.83589 -206.01943 910.63576
|
|
2090.0000 -218.66169 -207.19180 11.46989 2.75197 -207.69231 871.86125
|
|
2095.0000 -216.55155 -206.04697 10.50458 2.79104 -206.91363 900.84042
|
|
2100.0000 -217.28413 -206.09350 11.19064 2.83586 -206.02007 929.24605
|
|
2105.0000 -218.77380 -208.22060 10.55319 2.78877 -206.95889 898.29828
|
|
2110.0000 -217.10779 -207.62323 9.48456 2.72718 -208.18646 884.04814
|
|
2115.0000 -218.21538 -208.00610 10.20927 2.74865 -207.75863 868.37676
|
|
2120.0000 -215.58373 -205.23261 10.35112 2.75765 -207.57905 860.07599
|
|
2125.0000 -216.40382 -205.25502 11.14880 2.85877 -205.56343 928.38445
|
|
2130.0000 -217.63327 -207.47438 10.15888 2.79829 -206.76902 891.78143
|
|
2135.0000 -217.50263 -207.70457 9.79807 2.76224 -207.48771 882.91609
|
|
2140.0000 -217.80701 -209.05763 8.74938 2.73142 -208.10207 869.60568
|
|
2145.0000 -217.48783 -205.98526 11.50257 2.81189 -206.49791 905.45295
|
|
2150.0000 -218.20858 -209.64761 8.56097 2.77720 -207.18953 878.95030
|
|
2155.0000 -217.55581 -206.26128 11.29454 2.70561 -208.61648 857.20557
|
|
2160.0000 -218.62091 -208.58795 10.03296 2.75576 -207.61691 871.11856
|
|
2165.0000 -218.08155 -207.74379 10.33776 2.68973 -208.93297 848.21570
|
|
2170.0000 -220.17244 -209.38827 10.78418 2.70123 -208.70388 853.48215
|
|
2175.0000 -218.56123 -208.99402 9.56721 2.65005 -209.72411 811.72051
|
|
2180.0000 -216.79367 -207.51331 9.28036 2.69689 -208.79040 858.31545
|
|
2185.0000 -215.87054 -206.20689 9.66364 2.76467 -207.43926 854.56331
|
|
2190.0000 -218.72543 -207.70290 11.02252 2.80215 -206.69213 893.69950
|
|
2195.0000 -217.22685 -207.12896 10.09789 2.73128 -208.10490 847.48839
|
|
2200.0000 -218.43707 -208.36989 10.06717 2.73582 -208.01432 849.89796
|
|
2205.0000 -218.89005 -208.61997 10.27008 2.68557 -209.01608 827.17991
|
|
2210.0000 -219.36782 -209.96665 9.40117 2.68936 -208.94038 837.53344
|
|
2215.0000 -218.16770 -208.65979 9.50791 2.67490 -209.22867 836.34126
|
|
2220.0000 -218.50848 -208.88625 9.62224 2.68617 -209.00397 825.07595
|
|
2225.0000 -219.03499 -208.26778 10.76721 2.66035 -209.51868 828.84066
|
|
2230.0000 -218.08248 -206.91843 11.16405 2.77653 -207.20282 862.13064
|
|
2235.0000 -218.21329 -208.55022 9.66307 2.74477 -207.83597 870.86036
|
|
2240.0000 -217.29377 -207.78682 9.50695 2.70329 -208.66269 827.73377
|
|
2245.0000 -219.00084 -210.53675 8.46410 2.66286 -209.46862 816.33319
|
|
2250.0000 -218.31961 -208.49207 9.82754 2.63943 -209.93571 797.95876
|
|
FREEZING PROCESS: loop number 10 T-loop= 852.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 852.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.15464 -3.96168 -3.15605
|
|
force_rgl> df(natom) 0.63570 -0.86154 -9.02913
|
|
2255.0000 -218.45474 -209.19437 9.26037 2.71085 -208.51204 853.48584
|
|
2260.0000 -219.42797 -209.73281 9.69515 2.64203 -209.88388 816.98238
|
|
2265.0000 -219.12019 -209.26909 9.85110 2.70612 -208.60632 860.46249
|
|
2270.0000 -217.95232 -207.58228 10.37003 2.70022 -208.72403 857.08881
|
|
2275.0000 -219.26884 -209.86283 9.40600 2.67854 -209.15614 848.92243
|
|
2280.0000 -218.13993 -207.08529 11.05464 2.68380 -209.05125 830.16403
|
|
2285.0000 -218.20579 -208.42476 9.78103 2.77534 -207.22650 843.05867
|
|
2290.0000 -217.97335 -207.87028 10.10308 2.72418 -208.24632 824.79832
|
|
2295.0000 -219.02715 -210.73282 8.29433 2.69657 -208.79681 839.00364
|
|
2300.0000 -218.51257 -208.41835 10.09422 2.69349 -208.85802 835.88472
|
|
2305.0000 -219.95070 -211.05758 8.89312 2.69055 -208.91662 832.30857
|
|
2310.0000 -219.76878 -209.64281 10.12596 2.63092 -210.10537 801.24630
|
|
2315.0000 -218.13607 -209.95053 8.18554 2.65953 -209.53502 816.92247
|
|
2320.0000 -218.50893 -208.26602 10.24291 2.69125 -208.90279 835.47403
|
|
2325.0000 -218.77844 -209.55314 9.22531 2.68030 -209.12103 832.35357
|
|
2330.0000 -219.17409 -207.54641 11.62768 2.69130 -208.90185 844.71375
|
|
2335.0000 -217.99752 -208.32263 9.67489 2.68429 -209.04157 854.53860
|
|
2340.0000 -217.88259 -208.12625 9.75634 2.76415 -207.44954 900.93507
|
|
2345.0000 -219.43279 -209.55835 9.87444 2.70378 -208.65308 847.71413
|
|
2350.0000 -218.93437 -209.52893 9.40544 2.63679 -209.98844 804.14641
|
|
2355.0000 -218.48203 -209.33870 9.14333 2.71644 -208.40070 859.17999
|
|
2360.0000 -220.84893 -209.28474 11.56419 2.69157 -208.89638 838.51021
|
|
2365.0000 -218.20238 -208.07427 10.12810 2.69810 -208.76627 858.18688
|
|
2370.0000 -218.31418 -209.22486 9.08932 2.72856 -208.15902 855.16910
|
|
2375.0000 -217.04494 -206.60869 10.43625 2.75157 -207.70043 863.85467
|
|
2380.0000 -216.62325 -206.10469 10.51856 2.80125 -206.71000 914.51638
|
|
2385.0000 -218.21626 -207.64098 10.57528 2.78513 -207.03135 871.43173
|
|
2390.0000 -219.02508 -209.78075 9.24433 2.72217 -208.28632 855.74848
|
|
2395.0000 -218.54659 -208.24440 10.30219 2.70257 -208.67709 844.56525
|
|
2400.0000 -218.78810 -208.03854 10.74956 2.76673 -207.39809 867.81724
|
|
2405.0000 -217.42099 -206.82931 10.59167 2.76756 -207.38151 910.31729
|
|
2410.0000 -217.46120 -206.76953 10.69167 2.78295 -207.07492 882.85940
|
|
2415.0000 -217.07194 -208.32005 8.75190 2.76675 -207.39767 854.16841
|
|
2420.0000 -216.69108 -207.77815 8.91292 2.72964 -208.13748 857.54432
|
|
2425.0000 -217.92924 -208.21633 9.71291 2.74464 -207.83842 871.20656
|
|
2430.0000 -218.46190 -207.24784 11.21406 2.72566 -208.21673 862.36498
|
|
2435.0000 -215.83529 -205.79996 10.03533 2.85777 -205.58328 941.11031
|
|
2440.0000 -216.36100 -205.96387 10.39713 2.83592 -206.01896 914.43600
|
|
2445.0000 -218.83219 -209.65282 9.17937 2.72636 -208.20282 844.98304
|
|
2450.0000 -217.33302 -206.04116 11.29186 2.73640 -208.00273 874.95779
|
|
2455.0000 -219.56249 -210.43259 9.12990 2.71832 -208.36317 848.07424
|
|
2460.0000 -218.94533 -209.28830 9.65703 2.67225 -209.28141 815.01101
|
|
2465.0000 -220.06119 -209.67795 10.38324 2.71614 -208.40662 871.61563
|
|
2470.0000 -220.81586 -211.26286 9.55301 2.61829 -210.35712 804.65375
|
|
2475.0000 -218.41282 -208.37475 10.03807 2.65340 -209.65724 793.97066
|
|
2480.0000 -217.72332 -207.01815 10.70517 2.75951 -207.54216 867.46958
|
|
2485.0000 -215.34002 -205.60146 9.73856 2.84187 -205.90036 916.02610
|
|
2490.0000 -215.76394 -205.52292 10.24102 2.79699 -206.79504 882.88460
|
|
2495.0000 -217.16837 -207.61110 9.55727 2.76762 -207.38034 893.30071
|
|
2500.0000 -218.01547 -206.78164 11.23383 2.76952 -207.34248 868.45064
|
|
FREEZING PROCESS: loop number 11 T-loop= 827.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 827.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.85176 1.80980 1.63517
|
|
force_rgl> df(natom) 0.43033 0.91129 -0.67598
|
|
2505.0000 -217.94550 -207.24586 10.69964 2.79345 -206.86550 893.30789
|
|
2510.0000 -220.08947 -210.59180 9.49767 2.75861 -207.56005 869.70474
|
|
2515.0000 -218.75138 -209.21502 9.53636 2.59014 -210.91823 775.32138
|
|
2520.0000 -218.69833 -209.49326 9.20508 2.63226 -210.07858 801.68900
|
|
2525.0000 -218.86310 -210.17011 8.69299 2.60825 -210.55733 769.88718
|
|
2530.0000 -216.84057 -206.72556 10.11501 2.66893 -209.34775 817.50487
|
|
2535.0000 -218.10571 -207.53242 10.57330 2.79816 -206.77163 900.17211
|
|
2540.0000 -219.17759 -209.83270 9.34489 2.69716 -208.78505 833.61340
|
|
2545.0000 -219.60961 -209.80819 9.80142 2.66315 -209.46292 825.81726
|
|
2550.0000 -218.15158 -209.62229 8.52929 2.64769 -209.77115 809.97917
|
|
2555.0000 -217.74023 -209.11852 8.62170 2.66688 -209.38853 815.85366
|
|
2560.0000 -216.62146 -208.05559 8.56587 2.73268 -208.07696 835.68567
|
|
2565.0000 -218.32607 -205.44993 12.87614 2.79129 -206.90862 902.55411
|
|
2570.0000 -217.81487 -207.33714 10.47773 2.82708 -206.19510 910.05742
|
|
2575.0000 -217.90554 -207.72390 10.18164 2.75960 -207.54018 871.74928
|
|
2580.0000 -219.37289 -210.16859 9.20431 2.67285 -209.26956 819.10159
|
|
2585.0000 -217.00528 -208.39386 8.61142 2.67946 -209.13772 822.88860
|
|
2590.0000 -219.18714 -209.87440 9.31274 2.67576 -209.21161 839.21879
|
|
2595.0000 -218.11748 -209.45957 8.65792 2.64151 -209.89425 792.32201
|
|
2600.0000 -219.58723 -209.15523 10.43199 2.68421 -209.04314 834.81445
|
|
2605.0000 -219.48034 -209.61121 9.86913 2.68064 -209.11416 843.61204
|
|
2610.0000 -220.91443 -211.00581 9.90862 2.60208 -210.68036 797.44077
|
|
2615.0000 -220.57798 -210.35236 10.22562 2.60848 -210.55263 785.74935
|
|
2620.0000 -218.11803 -209.05635 9.06168 2.68704 -208.98670 844.29008
|
|
2625.0000 -216.09147 -205.24977 10.84169 2.76478 -207.43703 904.12117
|
|
2630.0000 -215.24834 -205.04259 10.20575 2.83856 -205.96637 905.08483
|
|
2635.0000 -216.54043 -205.43501 11.10542 2.88247 -205.09106 953.76875
|
|
2640.0000 -217.25293 -208.06640 9.18653 2.80240 -206.68703 895.11446
|
|
2645.0000 -219.94923 -209.41275 10.53647 2.68054 -209.11634 818.53549
|
|
2650.0000 -219.97673 -209.99535 9.98138 2.65044 -209.71623 825.96178
|
|
2655.0000 -222.00027 -211.77302 10.22725 2.59187 -210.88384 813.93809
|
|
2660.0000 -220.51676 -211.51419 9.00257 2.57229 -211.27417 766.87480
|
|
2665.0000 -220.94280 -212.80596 8.13684 2.52574 -212.20195 742.07160
|
|
2670.0000 -221.53091 -212.18484 9.34607 2.50145 -212.68621 747.43785
|
|
2675.0000 -219.93295 -210.34322 9.58972 2.58597 -211.00149 793.02560
|
|
2680.0000 -219.92628 -211.07785 8.84843 2.60068 -210.70818 790.01173
|
|
2685.0000 -220.85501 -211.51862 9.33639 2.54738 -211.77067 746.41892
|
|
2690.0000 -219.47731 -209.87570 9.60162 2.62176 -210.28787 802.34919
|
|
2695.0000 -218.68505 -210.07011 8.61494 2.66779 -209.37036 825.32903
|
|
2700.0000 -218.18120 -208.74253 9.43868 2.70200 -208.68842 847.27935
|
|
2705.0000 -217.21866 -207.45011 9.76855 2.70132 -208.70198 848.51360
|
|
2710.0000 -217.16704 -207.80683 9.36021 2.79416 -206.85140 890.58995
|
|
2715.0000 -217.81199 -207.71561 10.09638 2.76704 -207.39190 879.40029
|
|
2720.0000 -218.91934 -209.64968 9.26966 2.73275 -208.07559 868.58272
|
|
2725.0000 -217.65704 -208.31150 9.34554 2.67931 -209.14075 847.79474
|
|
2730.0000 -217.90582 -207.26396 10.64186 2.78132 -207.10723 907.87059
|
|
2735.0000 -217.43081 -207.68406 9.74675 2.80158 -206.70345 888.57729
|
|
2740.0000 -217.60595 -208.90371 8.70225 2.72142 -208.30132 820.00280
|
|
2745.0000 -219.42255 -207.43206 11.99049 2.74701 -207.79117 871.12684
|
|
2750.0000 -218.95968 -209.81901 9.14067 2.69750 -208.77821 837.19492
|
|
FREEZING PROCESS: loop number 12 T-loop= 802.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 802.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.51283 -0.00500 2.95041
|
|
force_rgl> df(natom) 2.97854 -7.39818 0.84343
|
|
2755.0000 -218.65103 -210.23772 8.41331 2.60712 -210.57976 771.45018
|
|
2760.0000 -216.49365 -206.77899 9.71466 2.70040 -208.72044 816.69780
|
|
2765.0000 -217.16389 -206.28645 10.87744 2.77883 -207.15688 877.55327
|
|
2770.0000 -217.97026 -208.34946 9.62079 2.72184 -208.29293 859.14162
|
|
2775.0000 -218.26658 -207.20094 11.06564 2.73579 -208.01484 867.74934
|
|
2780.0000 -217.23992 -207.30376 9.93615 2.77549 -207.22353 867.44261
|
|
2785.0000 -217.26511 -207.97316 9.29195 2.75220 -207.68777 882.80972
|
|
2790.0000 -218.24277 -208.92550 9.31727 2.73984 -207.93421 856.26931
|
|
2795.0000 -220.43614 -210.93830 9.49784 2.62728 -210.17790 785.59711
|
|
2800.0000 -219.54192 -208.85252 10.68940 2.59691 -210.78337 785.72633
|
|
2805.0000 -219.14148 -209.16955 9.97193 2.67333 -209.25997 796.34544
|
|
2810.0000 -218.78522 -208.92949 9.85573 2.69190 -208.88978 833.66207
|
|
2815.0000 -220.09885 -209.87452 10.22433 2.62141 -210.29493 784.12022
|
|
2820.0000 -217.57450 -208.89928 8.67522 2.63966 -209.93123 809.39891
|
|
2825.0000 -219.62774 -209.63826 9.98948 2.64987 -209.72770 803.82854
|
|
2830.0000 -217.44972 -208.17374 9.27598 2.62704 -210.18276 782.93425
|
|
2835.0000 -218.79829 -208.86369 9.93460 2.66161 -209.49353 788.14583
|
|
2840.0000 -219.16073 -209.87104 9.28969 2.65336 -209.65808 809.02860
|
|
2845.0000 -218.92665 -209.71098 9.21566 2.68212 -209.08485 804.33694
|
|
2850.0000 -219.02548 -210.05620 8.96927 2.62306 -210.26205 768.20940
|
|
2855.0000 -220.62260 -211.89899 8.72361 2.58415 -211.03778 762.29230
|
|
2860.0000 -219.35149 -210.02328 9.32821 2.57775 -211.16520 765.78555
|
|
2865.0000 -216.76971 -207.43473 9.33498 2.69561 -208.81584 829.21369
|
|
2870.0000 -218.99288 -208.94160 10.05128 2.71437 -208.44181 837.99273
|
|
2875.0000 -219.92910 -210.00179 9.92731 2.64281 -209.86832 813.72432
|
|
2880.0000 -219.96535 -211.68025 8.28510 2.62020 -210.31910 812.86311
|
|
2885.0000 -218.08031 -209.42342 8.65689 2.63750 -209.97417 803.02331
|
|
2890.0000 -219.34123 -209.90404 9.43719 2.65837 -209.55821 833.57705
|
|
2895.0000 -219.96556 -211.31105 8.65451 2.62793 -210.16492 803.05253
|
|
2900.0000 -219.40413 -210.48398 8.92015 2.60554 -210.61127 753.10088
|
|
2905.0000 -217.89927 -209.10169 8.79757 2.61750 -210.37297 773.43963
|
|
2910.0000 -219.26010 -210.89787 8.36223 2.62269 -210.26946 819.49105
|
|
2915.0000 -220.40378 -211.85392 8.54985 2.59237 -210.87389 766.97727
|
|
2920.0000 -219.84971 -209.92233 9.92738 2.62784 -210.16674 802.36878
|
|
2925.0000 -220.23064 -211.66753 8.56311 2.60692 -210.58372 784.59013
|
|
2930.0000 -220.58915 -211.40827 9.18088 2.52366 -212.24352 715.41710
|
|
2935.0000 -220.01425 -210.99923 9.01503 2.57889 -211.14261 753.57627
|
|
2940.0000 -219.20876 -209.88673 9.32204 2.60747 -210.57278 768.55671
|
|
2945.0000 -218.38393 -210.46177 7.92216 2.60797 -210.56287 773.20105
|
|
2950.0000 -220.76028 -212.76620 7.99407 2.56966 -211.32646 747.41554
|
|
2955.0000 -220.42606 -211.55094 8.87512 2.55391 -211.64056 756.98221
|
|
2960.0000 -222.11274 -212.90846 9.20427 2.54679 -211.78233 767.60481
|
|
2965.0000 -219.29772 -211.41548 7.88224 2.51464 -212.42328 744.86714
|
|
2970.0000 -220.86160 -209.87387 10.98772 2.59336 -210.85410 779.67337
|
|
2975.0000 -219.46946 -209.40950 10.05997 2.61141 -210.49429 791.47562
|
|
2980.0000 -218.83729 -208.18128 10.65600 2.66490 -209.42799 815.93479
|
|
2985.0000 -218.82422 -208.14327 10.68095 2.68668 -208.99388 842.59536
|
|
2990.0000 -218.31074 -208.19097 10.11977 2.69361 -208.85576 846.12758
|
|
2995.0000 -217.80417 -207.80272 10.00145 2.75538 -207.62449 890.22305
|
|
3000.0000 -217.58602 -208.19305 9.39297 2.73924 -207.94621 854.68382
|
|
FREEZING PROCESS: loop number 13 T-loop= 777.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 777.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.02607 2.53439 -4.71887
|
|
force_rgl> df(natom) 1.08278 8.25039 -2.40219
|
|
3005.0000 -218.03032 -207.86813 10.16219 2.69551 -208.81776 822.06852
|
|
3010.0000 -218.45873 -208.58849 9.87024 2.75196 -207.69261 880.92793
|
|
3015.0000 -219.97264 -210.06072 9.91192 2.64535 -209.81766 817.04310
|
|
3020.0000 -218.78205 -209.57603 9.20602 2.64683 -209.78820 802.51478
|
|
3025.0000 -218.75716 -210.14872 8.60843 2.65638 -209.59782 828.68753
|
|
3030.0000 -218.97011 -212.00277 6.96734 2.58156 -211.08925 773.72685
|
|
3035.0000 -220.34157 -211.37119 8.97038 2.54267 -211.86450 761.24405
|
|
3040.0000 -219.60201 -211.18257 8.41943 2.61498 -210.42306 800.55094
|
|
3045.0000 -220.78794 -211.07627 9.71167 2.57056 -211.30866 774.56758
|
|
3050.0000 -221.34027 -213.62656 7.71371 2.53722 -211.97320 752.23681
|
|
3055.0000 -221.48773 -211.78035 9.70739 2.48100 -213.09379 683.02814
|
|
3060.0000 -219.16053 -211.45062 7.70991 2.58554 -211.01003 782.06905
|
|
3065.0000 -219.69430 -211.42850 8.26580 2.59426 -210.83621 787.02123
|
|
3070.0000 -219.33167 -209.71068 9.62099 2.58655 -210.98980 776.30630
|
|
3075.0000 -217.36871 -209.51076 7.85796 2.66665 -209.39310 837.53348
|
|
3080.0000 -220.35200 -210.15100 10.20100 2.66126 -209.50053 803.45933
|
|
3085.0000 -219.00854 -209.32815 9.68040 2.61486 -210.42545 793.96661
|
|
3090.0000 -219.09685 -210.12983 8.96702 2.62737 -210.17610 794.10710
|
|
3095.0000 -220.85884 -213.52878 7.33006 2.55337 -211.65121 725.25985
|
|
3100.0000 -221.74897 -213.55316 8.19581 2.49968 -212.72150 714.90103
|
|
3105.0000 -220.22133 -210.80006 9.42127 2.54457 -211.82674 749.58688
|
|
3110.0000 -220.31043 -211.23170 9.07873 2.58499 -211.02085 762.72673
|
|
3115.0000 -219.45008 -210.46648 8.98360 2.65731 -209.57924 805.16869
|
|
3120.0000 -219.55221 -211.49384 8.05837 2.58828 -210.95534 776.17357
|
|
3125.0000 -219.06750 -208.94880 10.11870 2.59749 -210.77179 773.37195
|
|
3130.0000 -219.29788 -209.61009 9.68779 2.69939 -208.74042 831.91228
|
|
3135.0000 -219.21320 -210.69397 8.51923 2.59787 -210.76416 788.44518
|
|
3140.0000 -221.13233 -213.38203 7.75031 2.54464 -211.82537 739.59869
|
|
3145.0000 -221.52650 -213.06173 8.46477 2.51083 -212.49916 707.07089
|
|
3150.0000 -218.99632 -211.55588 7.44043 2.49765 -212.76197 715.07361
|
|
3155.0000 -220.44020 -211.77700 8.66320 2.51547 -212.40677 728.84489
|
|
3160.0000 -220.37287 -209.88089 10.49198 2.56019 -211.51539 753.99389
|
|
3165.0000 -219.46628 -210.31094 9.15534 2.57710 -211.17814 778.57161
|
|
3170.0000 -219.98412 -212.07549 7.90863 2.55998 -211.51949 741.01209
|
|
3175.0000 -221.99157 -214.06224 7.92933 2.51224 -212.47108 725.03333
|
|
3180.0000 -220.11289 -211.74318 8.36970 2.48285 -213.05707 698.50702
|
|
3185.0000 -222.17700 -213.62414 8.55286 2.50187 -212.67795 734.02625
|
|
3190.0000 -221.54036 -213.18131 8.35905 2.48155 -213.08292 709.50269
|
|
3195.0000 -219.78241 -211.61190 8.17051 2.56818 -211.35596 777.01491
|
|
3200.0000 -220.30348 -211.30731 8.99617 2.52564 -212.20411 735.69620
|
|
3205.0000 -220.23837 -211.86675 8.37162 2.55134 -211.69176 764.66957
|
|
3210.0000 -221.37915 -211.73874 9.64041 2.55724 -211.57417 758.78053
|
|
3215.0000 -220.47539 -210.55655 9.91884 2.59677 -210.78604 787.48444
|
|
3220.0000 -219.22883 -210.52526 8.70357 2.61312 -210.46015 778.07622
|
|
3225.0000 -219.09470 -210.60336 8.49134 2.59064 -210.90839 756.09471
|
|
3230.0000 -219.72963 -209.86625 9.86338 2.64654 -209.79409 789.18434
|
|
3235.0000 -220.10565 -211.87786 8.22779 2.55660 -211.58680 742.26204
|
|
3240.0000 -219.36838 -211.65274 7.71563 2.55033 -211.71186 752.34366
|
|
3245.0000 -218.76299 -209.21363 9.54936 2.56451 -211.42920 750.16553
|
|
3250.0000 -219.62509 -209.01934 10.60575 2.66364 -209.45312 822.36954
|
|
FREEZING PROCESS: loop number 14 T-loop= 752.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 752.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.68189 -1.56723 1.91402
|
|
force_rgl> df(natom) -4.13756 -2.37185 7.21331
|
|
3255.0000 -221.36843 -212.65219 8.71624 2.57681 -211.18393 781.97749
|
|
3260.0000 -220.39001 -211.01254 9.37746 2.56627 -211.39412 776.91182
|
|
3265.0000 -217.41156 -209.03017 8.38139 2.63538 -210.01644 786.94021
|
|
3270.0000 -220.07406 -210.84599 9.22808 2.60936 -210.53507 780.47071
|
|
3275.0000 -219.09532 -211.24393 7.85139 2.57442 -211.23163 766.29061
|
|
3280.0000 -220.30811 -212.00671 8.30140 2.59126 -210.89586 780.37622
|
|
3285.0000 -221.01231 -212.42377 8.58854 2.55507 -211.61732 761.71888
|
|
3290.0000 -221.34774 -211.98871 9.35902 2.49221 -212.87042 703.42593
|
|
3295.0000 -220.58756 -212.37592 8.21165 2.50765 -212.56257 721.89023
|
|
3300.0000 -219.43235 -211.08033 8.35202 2.57098 -211.30013 750.59825
|
|
3305.0000 -220.20061 -211.11838 9.08222 2.57621 -211.19591 757.17064
|
|
3310.0000 -220.05438 -211.97954 8.07484 2.52447 -212.22733 731.71755
|
|
3315.0000 -219.55137 -210.56584 8.98553 2.57833 -211.15379 757.57674
|
|
3320.0000 -220.54674 -211.94002 8.60672 2.57975 -211.12531 768.06072
|
|
3325.0000 -220.29626 -212.42228 7.87399 2.51008 -212.51427 703.44793
|
|
3330.0000 -220.82707 -212.44449 8.38258 2.51264 -212.46322 727.41267
|
|
3335.0000 -220.55999 -210.97001 9.58998 2.56278 -211.46367 772.67064
|
|
3340.0000 -220.10175 -211.42175 8.68000 2.57936 -211.13323 754.69379
|
|
3345.0000 -220.03416 -212.03664 7.99752 2.54776 -211.76308 719.27891
|
|
3350.0000 -221.49774 -212.25187 9.24587 2.52433 -212.23009 743.18713
|
|
3355.0000 -219.81789 -211.40112 8.41677 2.54451 -211.82777 749.65210
|
|
3360.0000 -221.19562 -211.75453 9.44109 2.54362 -211.84552 754.29695
|
|
3365.0000 -220.51048 -212.11020 8.40028 2.51183 -212.47928 721.58556
|
|
3370.0000 -221.50589 -213.37838 8.12751 2.51008 -212.51424 721.14304
|
|
3375.0000 -220.99077 -213.22825 7.76252 2.50618 -212.59202 727.05146
|
|
3380.0000 -221.47384 -213.19732 8.27652 2.50850 -212.54561 750.72627
|
|
3385.0000 -221.01514 -212.69105 8.32409 2.49567 -212.80152 727.10656
|
|
3390.0000 -219.84376 -212.02222 7.82153 2.52261 -212.26446 741.56803
|
|
3395.0000 -218.58146 -210.53806 8.04340 2.56810 -211.35763 760.68790
|
|
3400.0000 -221.10733 -213.40352 7.70381 2.57177 -211.28447 752.01687
|
|
3405.0000 -219.60847 -211.94577 7.66270 2.48094 -213.09511 704.27633
|
|
3410.0000 -220.93407 -212.76575 8.16832 2.53189 -212.07950 730.83934
|
|
3415.0000 -220.47384 -211.24791 9.22593 2.51643 -212.38759 728.63294
|
|
3420.0000 -219.47207 -210.29122 9.18085 2.61339 -210.45490 798.52586
|
|
3425.0000 -220.05038 -211.57000 8.48038 2.60755 -210.57128 779.24342
|
|
3430.0000 -220.87513 -212.03312 8.84200 2.60064 -210.70900 773.93858
|
|
3435.0000 -221.40077 -212.59812 8.80265 2.52467 -212.22344 725.05071
|
|
3440.0000 -221.08884 -212.24721 8.84164 2.49446 -212.82556 707.82761
|
|
3445.0000 -220.66999 -212.65153 8.01846 2.49608 -212.79330 720.56879
|
|
3450.0000 -221.28800 -212.21878 9.06922 2.52093 -212.29796 713.64729
|
|
3455.0000 -219.62986 -211.92351 7.70635 2.54077 -211.90244 738.35734
|
|
3460.0000 -219.78144 -210.30523 9.47621 2.56302 -211.45880 753.91778
|
|
3465.0000 -219.63115 -211.16828 8.46287 2.57031 -211.31353 753.13919
|
|
3470.0000 -221.14373 -212.63264 8.51109 2.56936 -211.33253 756.44851
|
|
3475.0000 -219.08524 -211.47068 7.61456 2.54158 -211.88623 747.61332
|
|
3480.0000 -220.07909 -211.28618 8.79291 2.53708 -211.97594 749.81967
|
|
3485.0000 -218.77491 -211.06357 7.71134 2.57351 -211.24974 746.12648
|
|
3490.0000 -220.86937 -212.43615 8.43322 2.53333 -212.05070 730.47247
|
|
3495.0000 -219.09052 -209.32884 9.76168 2.62437 -210.23585 801.77569
|
|
3500.0000 -220.56246 -211.50743 9.05503 2.59817 -210.75829 783.40917
|
|
FREEZING PROCESS: loop number 15 T-loop= 727.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 727.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.64198 -1.16081 2.54458
|
|
force_rgl> df(natom) -2.94674 -0.74956 0.54563
|
|
3505.0000 -220.24029 -211.87711 8.36318 2.53469 -212.02364 732.42289
|
|
3510.0000 -219.30306 -211.26564 8.03742 2.56969 -211.32590 743.32459
|
|
3515.0000 -220.44789 -211.79367 8.65423 2.55092 -211.70009 741.13615
|
|
3520.0000 -220.54614 -211.16254 9.38361 2.55063 -211.70578 762.94636
|
|
3525.0000 -220.71743 -212.19617 8.52126 2.51886 -212.33917 708.06408
|
|
3530.0000 -221.40692 -213.37976 8.02717 2.49434 -212.82803 728.10510
|
|
3535.0000 -221.62012 -213.11383 8.50629 2.48105 -213.09291 712.97134
|
|
3540.0000 -221.09928 -211.50029 9.59899 2.53089 -212.09930 748.56580
|
|
3545.0000 -221.16299 -213.06597 8.09702 2.52075 -212.30146 724.61010
|
|
3550.0000 -221.01677 -211.31819 9.69857 2.51524 -212.41140 743.68701
|
|
3555.0000 -221.87526 -212.66257 9.21269 2.54714 -211.77541 729.24655
|
|
3560.0000 -221.41522 -213.43789 7.97733 2.48753 -212.96362 714.99205
|
|
3565.0000 -222.12018 -215.29311 6.82708 2.45092 -213.69348 686.32270
|
|
3570.0000 -222.75501 -214.33184 8.42317 2.42315 -214.24709 664.03399
|
|
3575.0000 -221.36627 -212.92726 8.43900 2.43018 -214.10695 682.36050
|
|
3580.0000 -221.52551 -213.74193 7.78358 2.45483 -213.61548 686.03218
|
|
3585.0000 -221.73844 -212.49580 9.24265 2.47449 -213.22363 710.07588
|
|
3590.0000 -221.68596 -212.72777 8.95818 2.51298 -212.45630 724.31881
|
|
3595.0000 -219.45969 -211.20379 8.25589 2.51358 -212.44435 723.96678
|
|
3600.0000 -219.56185 -211.19770 8.36415 2.56706 -211.37834 744.10709
|
|
3605.0000 -220.90887 -211.59143 9.31744 2.51393 -212.43742 733.52927
|
|
3610.0000 -218.88978 -210.45333 8.43645 2.57739 -211.17241 752.74548
|
|
3615.0000 -220.35073 -211.44609 8.90464 2.58672 -210.98649 773.79559
|
|
3620.0000 -220.41715 -210.51055 9.90659 2.55686 -211.58171 770.77617
|
|
3625.0000 -220.67778 -212.36358 8.31420 2.57852 -211.14991 759.09265
|
|
3630.0000 -220.71941 -212.25666 8.46275 2.53192 -212.07887 736.42712
|
|
3635.0000 -220.72738 -212.71358 8.01380 2.46186 -213.47539 702.86340
|
|
3640.0000 -220.72577 -211.64459 9.08118 2.55098 -211.69884 761.75366
|
|
3645.0000 -221.15588 -213.31320 7.84268 2.49784 -212.75817 729.57928
|
|
3650.0000 -220.85604 -211.82497 9.03107 2.51098 -212.49627 736.38194
|
|
3655.0000 -221.53166 -213.88482 7.64684 2.52718 -212.17342 751.75329
|
|
3660.0000 -220.12192 -210.88250 9.23943 2.50402 -212.63491 725.18475
|
|
3665.0000 -221.03623 -210.71003 10.32620 2.56203 -211.47866 739.09356
|
|
3670.0000 -221.24495 -212.29056 8.95439 2.53765 -211.96469 747.20159
|
|
3675.0000 -218.94725 -210.60779 8.33945 2.55855 -211.54799 768.59357
|
|
3680.0000 -220.45616 -212.02493 8.43123 2.52994 -212.11828 731.72377
|
|
3685.0000 -221.64311 -213.34431 8.29880 2.49635 -212.78797 712.82990
|
|
3690.0000 -222.03857 -213.39578 8.64279 2.46323 -213.44811 704.10201
|
|
3695.0000 -222.74807 -214.43338 8.31469 2.43995 -213.91225 678.79884
|
|
3700.0000 -220.86996 -212.41855 8.45141 2.43718 -213.96736 683.56053
|
|
3705.0000 -220.33589 -211.97738 8.35851 2.53294 -212.05848 734.03372
|
|
3710.0000 -221.84312 -212.93236 8.91076 2.53984 -211.92090 738.56929
|
|
3715.0000 -221.62521 -213.90254 7.72267 2.49018 -212.91082 696.19382
|
|
3720.0000 -221.94743 -213.96754 7.97989 2.41911 -214.32761 669.54495
|
|
3725.0000 -222.45426 -214.68317 7.77110 2.41253 -214.45866 654.99423
|
|
3730.0000 -221.48956 -213.94909 7.54047 2.41157 -214.47787 658.00007
|
|
3735.0000 -221.73140 -212.55227 9.17913 2.47147 -213.28386 734.55360
|
|
3740.0000 -220.04356 -212.32528 7.71828 2.49537 -212.80747 727.43620
|
|
3745.0000 -219.38893 -211.27039 8.11854 2.54134 -211.89107 743.42154
|
|
3750.0000 -221.60655 -212.52646 9.08008 2.51672 -212.38183 740.76287
|
|
FREEZING PROCESS: loop number 16 T-loop= 702.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 702.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -9.51988 -2.40384 2.75325
|
|
force_rgl> df(natom) 0.48807 1.91555 0.85698
|
|
3755.0000 -221.28434 -213.35130 7.93304 2.45312 -213.64968 710.14663
|
|
3760.0000 -220.71355 -213.19185 7.52169 2.48554 -213.00337 701.51924
|
|
3765.0000 -222.33109 -213.62541 8.70567 2.47619 -213.18975 714.94540
|
|
3770.0000 -221.79402 -214.05027 7.74374 2.44342 -213.84303 678.30802
|
|
3775.0000 -222.12062 -214.32031 7.80031 2.45502 -213.61179 689.47320
|
|
3780.0000 -222.76433 -214.46908 8.29525 2.47348 -213.24386 726.52968
|
|
3785.0000 -220.79888 -212.31971 8.47917 2.42559 -214.19842 682.06718
|
|
3790.0000 -221.26297 -212.69458 8.56840 2.51982 -212.32004 724.11692
|
|
3795.0000 -220.08171 -211.62262 8.45909 2.55236 -211.67140 754.97626
|
|
3800.0000 -221.10766 -214.04088 7.06678 2.48413 -213.03155 704.43346
|
|
3805.0000 -221.05170 -212.99688 8.05483 2.44545 -213.80258 674.89801
|
|
3810.0000 -221.25643 -211.68183 9.57460 2.54631 -211.79203 746.50303
|
|
3815.0000 -220.88860 -213.51315 7.37546 2.48235 -213.06701 702.38764
|
|
3820.0000 -220.46844 -213.62755 6.84089 2.46703 -213.37245 697.71934
|
|
3825.0000 -219.28633 -210.63639 8.64994 2.51473 -212.42150 724.89227
|
|
3830.0000 -219.39623 -211.38896 8.00726 2.59030 -210.91504 753.90748
|
|
3835.0000 -220.79380 -213.25363 7.54017 2.51378 -212.44049 733.74512
|
|
3840.0000 -219.78961 -212.01988 7.76973 2.52423 -212.23223 722.83356
|
|
3845.0000 -222.11343 -212.83272 9.28071 2.52698 -212.17725 746.02897
|
|
3850.0000 -220.71257 -211.57089 9.14168 2.52003 -212.31580 736.95745
|
|
3855.0000 -220.77224 -212.22117 8.55107 2.58059 -211.10856 800.01960
|
|
3860.0000 -219.77836 -211.16508 8.61328 2.56033 -211.51246 748.46031
|
|
3865.0000 -219.62331 -211.22887 8.39444 2.55442 -211.63041 753.71192
|
|
3870.0000 -220.82663 -213.68790 7.13873 2.51005 -212.51478 719.75445
|
|
3875.0000 -222.12780 -214.80070 7.32711 2.45103 -213.69133 666.08120
|
|
3880.0000 -222.96253 -214.02596 8.93656 2.41014 -214.50633 675.72376
|
|
3885.0000 -222.29217 -213.59614 8.69604 2.45260 -213.65995 702.32088
|
|
3890.0000 -220.12964 -211.86820 8.26144 2.49564 -212.80200 710.23712
|
|
3895.0000 -221.05571 -213.52031 7.53540 2.51350 -212.44593 732.56068
|
|
3900.0000 -222.32610 -214.61738 7.70872 2.46583 -213.39620 697.66560
|
|
3905.0000 -222.48384 -214.22230 8.26154 2.43258 -214.05903 665.73719
|
|
3910.0000 -222.62974 -213.83508 8.79465 2.47322 -213.24905 715.10400
|
|
3915.0000 -220.44895 -212.89454 7.55441 2.45803 -213.55178 671.76233
|
|
3920.0000 -220.39704 -213.04967 7.34737 2.49629 -212.78906 695.15193
|
|
3925.0000 -221.97984 -212.31069 9.66915 2.46324 -213.44785 693.11269
|
|
3930.0000 -219.84739 -212.06077 7.78662 2.52003 -212.31593 729.08863
|
|
3935.0000 -219.78551 -211.80130 7.98422 2.53741 -211.96945 747.47258
|
|
3940.0000 -221.26976 -212.26408 9.00568 2.52317 -212.25323 732.97401
|
|
3945.0000 -222.45523 -214.18832 8.26690 2.47874 -213.13886 723.67231
|
|
3950.0000 -221.99177 -212.70880 9.28296 2.44396 -213.83229 702.29409
|
|
3955.0000 -222.14627 -213.51970 8.62657 2.45598 -213.59270 703.13411
|
|
3960.0000 -222.03360 -213.37485 8.65876 2.43643 -213.98224 667.52076
|
|
3965.0000 -220.05964 -213.80599 6.25365 2.42101 -214.28977 657.26406
|
|
3970.0000 -222.34939 -213.89642 8.45297 2.45461 -213.61987 672.43727
|
|
3975.0000 -222.16267 -212.69464 9.46803 2.47099 -213.29341 700.29001
|
|
3980.0000 -222.01370 -214.57914 7.43456 2.46872 -213.33858 698.73150
|
|
3985.0000 -221.24172 -214.09253 7.14919 2.41141 -214.48101 657.15544
|
|
3990.0000 -222.27685 -214.47307 7.80378 2.43851 -213.94086 666.11725
|
|
3995.0000 -220.10421 -212.09281 8.01141 2.43907 -213.92960 670.99894
|
|
4000.0000 -219.37073 -211.21050 8.16023 2.56810 -211.35763 759.47933
|
|
FREEZING PROCESS: loop number 17 T-loop= 677.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 677.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.83060 -0.78796 -0.63140
|
|
force_rgl> df(natom) 2.53711 -0.78295 2.04635
|
|
4005.0000 -221.28484 -212.50575 8.77909 2.51330 -212.45003 730.56358
|
|
4010.0000 -221.38045 -213.47551 7.90494 2.48249 -213.06422 702.27820
|
|
4015.0000 -220.49385 -214.51036 5.98349 2.42568 -214.19671 671.96457
|
|
4020.0000 -222.97623 -214.99830 7.97793 2.41160 -214.47735 660.60913
|
|
4025.0000 -220.86444 -213.88406 6.98039 2.42183 -214.27340 668.92305
|
|
4030.0000 -220.72991 -213.68311 7.04680 2.45996 -213.51337 694.81712
|
|
4035.0000 -221.34268 -213.62392 7.71876 2.45716 -213.56900 687.47691
|
|
4040.0000 -220.90211 -212.72425 8.17785 2.45682 -213.57585 704.90673
|
|
4045.0000 -221.40967 -213.54838 7.86129 2.50095 -212.69614 724.49771
|
|
4050.0000 -222.79313 -214.92659 7.86654 2.46874 -213.33823 707.70224
|
|
4055.0000 -221.33779 -214.36026 6.97753 2.38790 -214.94963 659.69962
|
|
4060.0000 -222.00617 -213.74088 8.26529 2.43387 -214.03330 700.57631
|
|
4065.0000 -219.85897 -213.46455 6.39442 2.44428 -213.82579 706.74587
|
|
4070.0000 -221.32338 -213.68714 7.63624 2.47466 -213.22030 728.59588
|
|
4075.0000 -223.03434 -214.83055 8.20379 2.42914 -214.12763 670.98111
|
|
4080.0000 -223.52388 -216.74377 6.78011 2.36978 -215.31096 679.75209
|
|
4085.0000 -222.69889 -215.20598 7.49291 2.35868 -215.53225 661.99580
|
|
4090.0000 -223.47308 -216.11601 7.35708 2.37382 -215.23042 652.53321
|
|
4095.0000 -222.43332 -215.42529 7.00803 2.34950 -215.71511 632.18699
|
|
4100.0000 -222.60670 -213.88663 8.72006 2.36611 -215.38402 653.66277
|
|
4105.0000 -221.54715 -212.73179 8.81536 2.43911 -213.92895 677.32844
|
|
4110.0000 -220.56101 -213.57674 6.98427 2.48657 -212.98277 715.81411
|
|
4115.0000 -221.96681 -215.33725 6.62956 2.40232 -214.66222 656.72305
|
|
4120.0000 -221.77661 -214.00474 7.77187 2.39889 -214.73064 660.80247
|
|
4125.0000 -221.41768 -214.90773 6.50995 2.40814 -214.54631 680.18230
|
|
4130.0000 -222.79133 -215.54533 7.24600 2.39030 -214.90185 648.43691
|
|
4135.0000 -221.19582 -214.37666 6.81916 2.39230 -214.86202 645.99218
|
|
4140.0000 -221.30824 -212.49689 8.81135 2.46782 -213.35662 699.93622
|
|
4145.0000 -221.06129 -214.20691 6.85438 2.44979 -213.71596 669.48334
|
|
4150.0000 -221.76333 -213.51537 8.24796 2.43318 -214.04707 678.82285
|
|
4155.0000 -221.74168 -213.54139 8.20030 2.46849 -213.34324 692.90983
|
|
4160.0000 -222.31547 -214.56591 7.74956 2.41543 -214.40086 658.66893
|
|
4165.0000 -222.53712 -215.43471 7.10241 2.38685 -214.97058 630.15129
|
|
4170.0000 -221.77536 -214.40830 7.36706 2.39965 -214.71542 646.85768
|
|
4175.0000 -221.11652 -213.57150 7.54502 2.43447 -214.02133 671.93030
|
|
4180.0000 -221.71645 -214.57368 7.14277 2.44577 -213.79610 698.99920
|
|
4185.0000 -220.88778 -212.73122 8.15656 2.47107 -213.29191 695.38061
|
|
4190.0000 -221.60878 -213.24068 8.36810 2.45825 -213.54732 708.77617
|
|
4195.0000 -222.44385 -214.57434 7.86951 2.46571 -213.39867 703.35345
|
|
4200.0000 -221.60286 -214.07536 7.52750 2.41978 -214.31422 652.87221
|
|
4205.0000 -222.20375 -215.82012 6.38363 2.36838 -215.33886 639.96425
|
|
4210.0000 -222.32314 -214.88244 7.44070 2.35653 -215.57505 637.11168
|
|
4215.0000 -223.11840 -215.88795 7.23044 2.36518 -215.40258 641.21336
|
|
4220.0000 -222.95489 -214.87794 8.07696 2.36282 -215.44958 665.26739
|
|
4225.0000 -222.33418 -214.98511 7.34907 2.38068 -215.09365 677.58802
|
|
4230.0000 -223.11944 -216.16970 6.94974 2.30392 -216.62386 628.93722
|
|
4235.0000 -222.23525 -214.88561 7.34964 2.38585 -214.99059 647.26409
|
|
4240.0000 -221.85669 -213.86971 7.98698 2.41681 -214.37348 690.73332
|
|
4245.0000 -222.73737 -214.67687 8.06050 2.41390 -214.43142 665.84328
|
|
4250.0000 -222.05369 -214.47841 7.57528 2.42738 -214.16264 667.26531
|
|
FREEZING PROCESS: loop number 18 T-loop= 652.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 652.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.96800 -1.14008 0.56655
|
|
force_rgl> df(natom) 1.25908 -6.19711 0.91080
|
|
4255.0000 -222.90985 -215.17770 7.73215 2.41590 -214.39166 650.45668
|
|
4260.0000 -223.25928 -215.76057 7.49871 2.38120 -215.08319 638.89690
|
|
4265.0000 -221.95699 -214.11427 7.84271 2.37396 -215.22769 637.44561
|
|
4270.0000 -222.36774 -214.89628 7.47146 2.35469 -215.61168 638.66715
|
|
4275.0000 -222.30946 -213.02330 9.28616 2.41689 -214.37185 665.97292
|
|
4280.0000 -221.66712 -214.07406 7.59306 2.47009 -213.31140 695.30074
|
|
4285.0000 -222.46494 -214.96600 7.49894 2.42184 -214.27312 666.31041
|
|
4290.0000 -221.85851 -214.29932 7.55919 2.37722 -215.16265 623.64806
|
|
4295.0000 -221.70162 -213.20437 8.49726 2.44167 -213.87779 661.41127
|
|
4300.0000 -220.41026 -212.85640 7.55385 2.47475 -213.21837 689.97970
|
|
4305.0000 -222.65571 -214.76539 7.89032 2.44500 -213.81149 699.99986
|
|
4310.0000 -224.13931 -216.61444 7.52487 2.33562 -215.99181 631.84377
|
|
4315.0000 -223.75293 -217.43162 6.32131 2.31397 -216.42350 607.35216
|
|
4320.0000 -223.46014 -216.12057 7.33957 2.28700 -216.96113 578.06824
|
|
4325.0000 -224.07175 -216.63439 7.43736 2.34465 -215.81185 645.83732
|
|
4330.0000 -222.91506 -215.04775 7.86731 2.35634 -215.57889 640.88468
|
|
4335.0000 -222.07263 -214.02691 8.04571 2.37954 -215.11631 648.93371
|
|
4340.0000 -223.51906 -215.21532 8.30375 2.40732 -214.56254 698.78038
|
|
4345.0000 -222.08801 -215.44418 6.64383 2.36837 -215.33896 649.27961
|
|
4350.0000 -222.40998 -215.82416 6.58583 2.34864 -215.73225 624.01853
|
|
4355.0000 -222.47851 -215.85002 6.62849 2.35889 -215.52791 635.77136
|
|
4360.0000 -221.94512 -215.16908 6.77604 2.39144 -214.87908 663.48074
|
|
4365.0000 -222.30784 -215.59865 6.70918 2.34460 -215.81287 641.45249
|
|
4370.0000 -222.84563 -215.56521 7.28042 2.31931 -216.31690 607.22443
|
|
4375.0000 -223.14211 -215.42516 7.71695 2.36627 -215.38095 636.16914
|
|
4380.0000 -222.77465 -215.92476 6.84989 2.34094 -215.88575 622.87385
|
|
4385.0000 -221.64880 -214.34400 7.30481 2.37768 -215.15354 627.91295
|
|
4390.0000 -222.77428 -215.65820 7.11607 2.38469 -215.01365 640.72012
|
|
4395.0000 -223.72503 -217.17574 6.54929 2.31208 -216.46103 587.61840
|
|
4400.0000 -222.39656 -214.79448 7.60207 2.35328 -215.63978 628.46170
|
|
4405.0000 -221.85890 -214.74141 7.11749 2.39913 -214.72590 659.46910
|
|
4410.0000 -222.74790 -216.08923 6.65867 2.39612 -214.78586 638.77141
|
|
4415.0000 -222.96401 -214.39282 8.57119 2.39081 -214.89170 653.62092
|
|
4420.0000 -222.62929 -215.88294 6.74635 2.36044 -215.49710 621.70908
|
|
4425.0000 -222.16747 -214.93948 7.22798 2.37875 -215.13202 644.89316
|
|
4430.0000 -221.63368 -214.12442 7.50927 2.41191 -214.47119 690.18140
|
|
4435.0000 -223.29854 -215.03305 8.26549 2.44576 -213.79630 709.27616
|
|
4440.0000 -222.70466 -214.82837 7.87628 2.35614 -215.58284 630.22101
|
|
4445.0000 -222.03080 -214.24791 7.78289 2.40532 -214.60247 655.39224
|
|
4450.0000 -220.14792 -213.06430 7.08362 2.42075 -214.29492 665.27497
|
|
4455.0000 -221.82775 -213.94249 7.88526 2.46559 -213.40108 714.68976
|
|
4460.0000 -222.39873 -214.07534 8.32338 2.44034 -213.90433 680.52442
|
|
4465.0000 -221.98098 -213.45722 8.52376 2.43751 -213.96088 681.91235
|
|
4470.0000 -223.16926 -216.01692 7.15234 2.40816 -214.54591 660.60423
|
|
4475.0000 -222.37650 -216.50888 5.86762 2.33742 -215.95606 610.06840
|
|
4480.0000 -222.20469 -215.28649 6.91820 2.32646 -216.17437 604.29780
|
|
4485.0000 -221.81599 -213.91643 7.89956 2.40632 -214.58259 663.17207
|
|
4490.0000 -222.02545 -214.99055 7.03490 2.40984 -214.51237 674.06575
|
|
4495.0000 -222.55274 -215.43192 7.12082 2.36576 -215.39108 617.15615
|
|
4500.0000 -221.55429 -214.11276 7.44153 2.38080 -215.09120 630.77883
|
|
FREEZING PROCESS: loop number 19 T-loop= 627.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 627.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.22520 -1.16300 -2.15496
|
|
force_rgl> df(natom) -0.52756 5.58004 1.60450
|
|
4505.0000 -222.79603 -214.76994 8.02609 2.42196 -214.27074 667.82651
|
|
4510.0000 -224.38358 -217.12485 7.25873 2.33984 -215.90781 612.99446
|
|
4515.0000 -222.63120 -215.14032 7.49088 2.35580 -215.58967 645.10926
|
|
4520.0000 -223.05174 -214.20274 8.84900 2.39871 -214.73426 650.94322
|
|
4525.0000 -223.01956 -216.24142 6.77814 2.37438 -215.21919 645.67175
|
|
4530.0000 -221.69012 -215.08449 6.60563 2.36368 -215.43255 616.27687
|
|
4535.0000 -223.25654 -216.46009 6.79645 2.38449 -215.01766 651.46195
|
|
4540.0000 -222.97099 -215.30032 7.67067 2.35678 -215.57007 638.05216
|
|
4545.0000 -222.51301 -216.26951 6.24351 2.37471 -215.21262 615.61779
|
|
4550.0000 -223.80920 -216.61436 7.19485 2.33180 -216.06795 603.94751
|
|
4555.0000 -223.48461 -216.26253 7.22207 2.30993 -216.50400 608.82735
|
|
4560.0000 -222.31658 -215.28043 7.03615 2.38713 -214.96513 665.02497
|
|
4565.0000 -223.01864 -215.57286 7.44577 2.36831 -215.34026 640.49925
|
|
4570.0000 -223.31308 -217.13118 6.18190 2.32456 -216.21238 614.50536
|
|
4575.0000 -222.75781 -215.75816 6.99965 2.33601 -215.98414 613.47087
|
|
4580.0000 -223.37092 -217.03954 6.33138 2.32553 -216.19309 630.35155
|
|
4585.0000 -223.42480 -216.06156 7.36323 2.29158 -216.86979 620.28190
|
|
4590.0000 -223.05203 -216.08095 6.97107 2.30424 -216.61740 611.50701
|
|
4595.0000 -222.90398 -215.42298 7.48100 2.35025 -215.70016 637.04039
|
|
4600.0000 -222.88349 -215.10329 7.78019 2.37334 -215.23994 656.08499
|
|
4605.0000 -223.65706 -216.61328 7.04378 2.34481 -215.80865 632.51380
|
|
4610.0000 -222.91751 -216.37069 6.54681 2.29377 -216.82611 584.71305
|
|
4615.0000 -224.05494 -217.40780 6.64713 2.27267 -217.24681 571.62913
|
|
4620.0000 -224.00025 -217.87325 6.12700 2.27060 -217.28802 586.86040
|
|
4625.0000 -223.97334 -218.08300 5.89034 2.24663 -217.76580 564.11393
|
|
4630.0000 -222.92788 -216.19300 6.73488 2.32413 -216.22100 609.02691
|
|
4635.0000 -222.68995 -214.84119 7.84876 2.36256 -215.45494 634.00749
|
|
4640.0000 -222.14920 -214.84747 7.30173 2.38355 -215.03635 627.87851
|
|
4645.0000 -223.04027 -215.17282 7.86745 2.36548 -215.39669 612.72910
|
|
4650.0000 -222.73403 -215.09012 7.64391 2.38912 -214.92539 636.62718
|
|
4655.0000 -223.27187 -215.17108 8.10079 2.38379 -215.03163 639.46458
|
|
4660.0000 -223.94508 -217.59234 6.35274 2.31608 -216.38130 603.21759
|
|
4665.0000 -225.03213 -217.46085 7.57128 2.25686 -217.56195 574.38319
|
|
4670.0000 -224.50422 -217.32638 7.17784 2.28533 -216.99439 590.40278
|
|
4675.0000 -224.79572 -217.32953 7.46619 2.30870 -216.52851 633.16536
|
|
4680.0000 -222.85085 -215.57355 7.27730 2.31429 -216.41703 611.34251
|
|
4685.0000 -223.19801 -216.25481 6.94320 2.30120 -216.67804 590.66334
|
|
4690.0000 -222.57968 -215.67010 6.90958 2.33456 -216.01303 616.15641
|
|
4695.0000 -222.20026 -215.47732 6.72294 2.37929 -215.12134 619.00897
|
|
4700.0000 -222.57652 -214.57639 8.00013 2.40509 -214.60698 672.58877
|
|
4705.0000 -222.92458 -215.87490 7.04968 2.36214 -215.46332 646.51817
|
|
4710.0000 -223.42316 -215.53048 7.89268 2.35883 -215.52915 626.44549
|
|
4715.0000 -225.69183 -217.83465 7.85718 2.28302 -217.04034 601.73842
|
|
4720.0000 -223.54481 -216.02661 7.51820 2.28986 -216.90410 611.92470
|
|
4725.0000 -222.60035 -215.25741 7.34295 2.33346 -216.03496 639.82999
|
|
4730.0000 -223.20505 -216.86690 6.33815 2.32344 -216.23469 610.21029
|
|
4735.0000 -224.03850 -217.05543 6.98308 2.28914 -216.91844 575.71674
|
|
4740.0000 -222.46247 -215.20628 7.25619 2.34548 -215.79539 628.45521
|
|
4745.0000 -222.08654 -214.94699 7.13954 2.39627 -214.78285 660.69107
|
|
4750.0000 -222.24044 -215.42307 6.81737 2.32602 -216.18321 617.65099
|
|
FREEZING PROCESS: loop number 20 T-loop= 602.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 602.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.64484 -2.00267 4.22547
|
|
force_rgl> df(natom) 1.83930 1.24178 0.61200
|
|
4755.0000 -222.07440 -214.87914 7.19526 2.39266 -214.85483 658.90614
|
|
4760.0000 -222.88823 -215.16463 7.72359 2.37722 -215.16257 642.32606
|
|
4765.0000 -222.70165 -215.68520 7.01645 2.34979 -215.70944 607.29666
|
|
4770.0000 -223.01933 -215.78019 7.23915 2.36412 -215.42371 635.19766
|
|
4775.0000 -224.34228 -217.40695 6.93533 2.31458 -216.41123 618.58020
|
|
4780.0000 -222.50204 -215.27520 7.22685 2.32138 -216.27579 607.69775
|
|
4785.0000 -222.78648 -215.31032 7.47616 2.37120 -215.28258 640.44733
|
|
4790.0000 -223.94476 -216.89417 7.05060 2.34805 -215.74411 612.89704
|
|
4795.0000 -224.06659 -216.50077 7.56581 2.31166 -216.46949 590.43762
|
|
4800.0000 -223.21134 -216.33954 6.87180 2.32950 -216.11391 620.55240
|
|
4805.0000 -224.03646 -217.89613 6.14033 2.28138 -217.07317 594.45024
|
|
4810.0000 -223.22901 -216.12082 7.10819 2.32378 -216.22787 624.57526
|
|
4815.0000 -223.42977 -216.23097 7.19880 2.33213 -216.06137 618.25963
|
|
4820.0000 -223.54105 -217.57342 5.96763 2.28194 -217.06196 597.03353
|
|
4825.0000 -224.65499 -217.57876 7.07624 2.25001 -217.69833 583.46834
|
|
4830.0000 -225.26546 -218.07655 7.18891 2.23616 -217.97445 588.26990
|
|
4835.0000 -224.62302 -217.59734 7.02568 2.23630 -217.97179 565.25404
|
|
4840.0000 -223.41382 -216.68866 6.72516 2.29529 -216.79585 602.51258
|
|
4845.0000 -223.28383 -216.40267 6.88116 2.30662 -216.56989 612.63408
|
|
4850.0000 -224.17229 -217.34468 6.82761 2.28466 -217.00773 597.54258
|
|
4855.0000 -224.53107 -217.44351 7.08756 2.26070 -217.48523 583.43619
|
|
4860.0000 -224.12406 -217.45217 6.67189 2.32425 -216.21856 633.56318
|
|
4865.0000 -225.44117 -218.27476 7.16641 2.24408 -217.81662 587.68759
|
|
4870.0000 -226.05280 -218.90847 7.14433 2.19472 -218.80062 550.53110
|
|
4875.0000 -224.77639 -217.31292 7.46347 2.22587 -218.17968 565.33355
|
|
4880.0000 -223.94556 -216.98052 6.96504 2.28100 -217.08063 603.94694
|
|
4885.0000 -223.53043 -217.11972 6.41070 2.26736 -217.35265 593.42924
|
|
4890.0000 -223.09391 -217.40293 5.69098 2.27656 -217.16920 599.69289
|
|
4895.0000 -224.73349 -217.67364 7.05985 2.26457 -217.40821 576.41005
|
|
4900.0000 -224.81916 -218.34929 6.46987 2.24474 -217.80348 557.85782
|
|
4905.0000 -223.75295 -216.82177 6.93118 2.25090 -217.68077 566.21226
|
|
4910.0000 -222.99100 -216.03929 6.95171 2.29222 -216.85701 629.79488
|
|
4915.0000 -224.48907 -216.50964 7.97943 2.32317 -216.24010 634.56951
|
|
4920.0000 -223.98053 -217.02978 6.95075 2.26966 -217.30668 585.08146
|
|
4925.0000 -224.54525 -217.12956 7.41569 2.30160 -216.67011 632.71669
|
|
4930.0000 -223.73415 -217.33247 6.40168 2.26555 -217.38873 591.48474
|
|
4935.0000 -225.16664 -218.67145 6.49519 2.24425 -217.81319 565.57469
|
|
4940.0000 -224.07812 -217.01204 7.06608 2.26465 -217.40661 626.60969
|
|
4945.0000 -223.66040 -216.84160 6.81880 2.29295 -216.84239 610.48000
|
|
4950.0000 -222.77271 -216.75214 6.02057 2.26614 -217.37683 567.62200
|
|
4955.0000 -223.85787 -217.48852 6.36935 2.28309 -217.03902 567.04933
|
|
4960.0000 -223.36599 -216.78147 6.58452 2.29609 -216.77978 583.79933
|
|
4965.0000 -223.57335 -216.21034 7.36302 2.32346 -216.23436 597.05313
|
|
4970.0000 -224.97368 -217.75152 7.22216 2.26498 -217.40010 577.03373
|
|
4975.0000 -223.16800 -215.12703 8.04097 2.33053 -216.09330 637.80417
|
|
4980.0000 -223.50678 -216.74271 6.76406 2.32902 -216.12335 619.77038
|
|
4985.0000 -223.08117 -216.34526 6.73591 2.32434 -216.21665 613.61392
|
|
4990.0000 -223.27479 -216.22677 7.04802 2.32989 -216.10608 625.23770
|
|
4995.0000 -222.91948 -215.46751 7.45197 2.34157 -215.87333 641.01276
|
|
5000.0000 -223.30597 -215.56636 7.73961 2.36852 -215.33614 638.28452
|
|
FREEZING PROCESS: loop number 21 T-loop= 577.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 577.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.30150 -2.18550 3.28048
|
|
force_rgl> df(natom) -2.44362 -2.97233 -5.09792
|
|
5005.0000 -224.13939 -217.11747 7.02192 2.32469 -216.20977 629.39733
|
|
5010.0000 -224.58905 -218.01319 6.57585 2.27254 -217.24937 587.40266
|
|
5015.0000 -222.73264 -215.87912 6.85352 2.28703 -216.96042 599.39556
|
|
5020.0000 -224.64246 -218.46729 6.17516 2.26404 -217.41879 575.83926
|
|
5025.0000 -223.53009 -217.12735 6.40273 2.25346 -217.62956 567.60600
|
|
5030.0000 -223.05771 -216.15064 6.90707 2.30976 -216.50734 604.24408
|
|
5035.0000 -223.08368 -216.79646 6.28722 2.31189 -216.46486 620.05322
|
|
5040.0000 -224.53733 -217.31043 7.22691 2.28308 -217.03914 603.57456
|
|
5045.0000 -224.83097 -218.05310 6.77786 2.24652 -217.76802 581.09119
|
|
5050.0000 -224.97373 -218.14896 6.82477 2.23716 -217.95464 581.29757
|
|
5055.0000 -225.27387 -218.00366 7.27022 2.22486 -218.19977 578.70663
|
|
5060.0000 -222.53287 -215.23857 7.29430 2.29007 -216.89982 642.86457
|
|
5065.0000 -224.42603 -216.76961 7.65642 2.35937 -215.51847 664.82247
|
|
5070.0000 -225.21129 -218.50833 6.70295 2.22325 -218.23182 570.95235
|
|
5075.0000 -225.49269 -218.81536 6.67733 2.21837 -218.32917 576.04443
|
|
5080.0000 -224.88378 -218.48996 6.39381 2.18743 -218.94579 556.39511
|
|
5085.0000 -224.04066 -218.24920 5.79146 2.21338 -218.42863 546.28616
|
|
5090.0000 -223.78684 -217.46039 6.32645 2.27333 -217.23349 585.58403
|
|
5095.0000 -225.88831 -218.95600 6.93231 2.22197 -218.25730 569.44430
|
|
5100.0000 -226.53856 -220.58021 5.95834 2.12933 -220.10406 517.14492
|
|
5105.0000 -226.12649 -220.13476 5.99174 2.15367 -219.61882 547.40972
|
|
5110.0000 -226.20647 -218.77193 7.43454 2.16347 -219.42349 564.71664
|
|
5115.0000 -226.40097 -220.22721 6.17376 2.15327 -219.62676 564.81650
|
|
5120.0000 -225.27904 -218.69428 6.58475 2.14975 -219.69694 546.07432
|
|
5125.0000 -226.25152 -219.09586 7.15566 2.19031 -218.88851 559.70088
|
|
5130.0000 -225.89093 -219.94124 5.94969 2.14566 -219.77847 529.85187
|
|
5135.0000 -225.29597 -217.86701 7.42896 2.19137 -218.86739 564.69692
|
|
5140.0000 -225.26385 -218.30409 6.95976 2.20504 -218.59478 585.57825
|
|
5145.0000 -223.78458 -216.88195 6.90262 2.23456 -218.00645 566.57060
|
|
5150.0000 -223.58946 -217.79507 5.79439 2.24999 -217.69891 567.39819
|
|
5155.0000 -224.34898 -218.55857 5.79041 2.23836 -217.93064 569.86021
|
|
5160.0000 -224.78798 -219.46039 5.32759 2.17892 -219.11554 520.17755
|
|
5165.0000 -224.28802 -217.89590 6.39212 2.20900 -218.51588 543.21876
|
|
5170.0000 -226.03517 -218.79958 7.23559 2.25435 -217.61199 592.16196
|
|
5175.0000 -225.25647 -218.79252 6.46395 2.19003 -218.89404 564.92734
|
|
5180.0000 -225.16067 -219.03747 6.12319 2.16978 -219.29770 560.86790
|
|
5185.0000 -226.15355 -219.58558 6.56797 2.17650 -219.16370 555.88741
|
|
5190.0000 -225.56614 -218.87449 6.69165 2.17690 -219.15571 559.13975
|
|
5195.0000 -224.43134 -218.54808 5.88325 2.20696 -218.55654 569.64754
|
|
5200.0000 -225.56622 -218.65201 6.91421 2.22601 -218.17688 585.90090
|
|
5205.0000 -225.81547 -219.18304 6.63243 2.15122 -219.66761 522.66221
|
|
5210.0000 -224.27294 -217.38590 6.88704 2.19382 -218.81858 557.38941
|
|
5215.0000 -224.71492 -217.65894 7.05598 2.23621 -217.97358 579.64121
|
|
5220.0000 -224.70383 -217.57381 7.13002 2.24202 -217.85771 578.95500
|
|
5225.0000 -224.20416 -218.36825 5.83590 2.24997 -217.69925 604.48581
|
|
5230.0000 -225.56977 -220.17218 5.39759 2.19753 -218.74457 553.90377
|
|
5235.0000 -226.39656 -220.89647 5.50008 2.11726 -220.34465 513.83812
|
|
5240.0000 -227.37493 -221.00042 6.37451 2.07409 -221.20527 478.53356
|
|
5245.0000 -226.42720 -220.58015 5.84704 2.13333 -220.02432 522.44097
|
|
5250.0000 -226.28662 -220.16270 6.12393 2.11546 -220.38053 505.21355
|
|
FREEZING PROCESS: loop number 22 T-loop= 552.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 552.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.27749 0.51402 2.91934
|
|
force_rgl> df(natom) -3.03349 0.97086 -0.51402
|
|
5255.0000 -225.70753 -219.60899 6.09853 2.12862 -220.11812 511.06317
|
|
5260.0000 -224.84808 -218.16157 6.68651 2.17769 -219.14001 552.13712
|
|
5265.0000 -224.47528 -218.06828 6.40700 2.21282 -218.43983 563.83508
|
|
5270.0000 -224.84574 -218.24656 6.59918 2.23582 -217.98133 553.65697
|
|
5275.0000 -224.71305 -218.59885 6.11420 2.23735 -217.95072 560.55348
|
|
5280.0000 -225.18211 -218.76292 6.41919 2.17485 -219.19667 521.30076
|
|
5285.0000 -225.67509 -218.92581 6.74928 2.18877 -218.91919 542.37881
|
|
5290.0000 -225.83868 -219.78985 6.04883 2.18518 -218.99081 555.34841
|
|
5295.0000 -226.07047 -219.59288 6.47759 2.13125 -220.06576 503.33937
|
|
5300.0000 -225.23098 -218.51582 6.71516 2.18138 -219.06655 535.87128
|
|
5305.0000 -224.50287 -218.79572 5.70715 2.18910 -218.91258 538.05386
|
|
5310.0000 -225.72479 -219.49354 6.23125 2.17750 -219.14385 527.16931
|
|
5315.0000 -224.85512 -219.30981 5.54531 2.17531 -219.18756 518.46744
|
|
5320.0000 -225.10673 -218.17027 6.93646 2.16876 -219.31809 517.86080
|
|
5325.0000 -224.60945 -218.34314 6.26632 2.19686 -218.75788 516.26739
|
|
5330.0000 -225.17299 -219.59876 5.57423 2.19054 -218.88395 522.84202
|
|
5335.0000 -225.78659 -219.64312 6.14347 2.16627 -219.36768 505.09177
|
|
5340.0000 -224.77051 -218.40284 6.36767 2.20535 -218.58865 540.93605
|
|
5345.0000 -224.76634 -218.51047 6.25586 2.18011 -219.09181 522.56096
|
|
5350.0000 -224.44325 -218.88914 5.55411 2.19695 -218.75608 554.21317
|
|
5355.0000 -224.78652 -218.29046 6.49606 2.21611 -218.37409 548.53281
|
|
5360.0000 -224.69765 -217.71733 6.98032 2.21340 -218.42820 564.65234
|
|
5365.0000 -224.71525 -217.78296 6.93229 2.24691 -217.76018 581.04477
|
|
5370.0000 -225.12242 -218.53448 6.58795 2.21366 -218.42298 572.21474
|
|
5375.0000 -225.18004 -218.56061 6.61943 2.18529 -218.98847 545.36425
|
|
5380.0000 -224.38153 -217.99993 6.38160 2.21483 -218.39974 560.89277
|
|
5385.0000 -224.05716 -217.53262 6.52454 2.23682 -217.96144 596.91437
|
|
5390.0000 -225.99296 -219.52322 6.46974 2.23161 -218.06514 567.32077
|
|
5395.0000 -225.54610 -218.11318 7.43291 2.18290 -219.03627 525.28297
|
|
5400.0000 -225.47778 -218.56882 6.90896 2.21089 -218.47828 545.65903
|
|
5405.0000 -225.90060 -218.40315 7.49745 2.21081 -218.47981 581.66508
|
|
5410.0000 -224.48263 -218.60616 5.87647 2.20578 -218.58008 567.51614
|
|
5415.0000 -224.02337 -217.63337 6.39000 2.21469 -218.40247 555.81291
|
|
5420.0000 -223.83415 -217.26019 6.57396 2.22800 -218.13709 557.57056
|
|
5425.0000 -223.25178 -217.06373 6.18805 2.26257 -217.44796 561.16149
|
|
5430.0000 -225.24172 -218.76032 6.48140 2.24240 -217.85016 553.64175
|
|
5435.0000 -224.09636 -216.99643 7.09994 2.22275 -218.24175 558.91744
|
|
5440.0000 -223.84986 -217.54797 6.30189 2.22805 -218.13617 551.74484
|
|
5445.0000 -225.63785 -218.77830 6.85955 2.24704 -217.75764 588.97625
|
|
5450.0000 -225.37789 -218.49548 6.88241 2.19115 -218.87177 528.71631
|
|
5455.0000 -227.00759 -220.64635 6.36125 2.14383 -219.81495 522.94639
|
|
5460.0000 -226.08392 -219.95312 6.13080 2.13355 -220.01989 527.80905
|
|
5465.0000 -223.56907 -217.89114 5.67793 2.17200 -219.25354 549.03100
|
|
5470.0000 -223.38464 -216.56806 6.81658 2.30789 -216.54456 616.53396
|
|
5475.0000 -224.09418 -218.00403 6.09015 2.26176 -217.46413 574.92708
|
|
5480.0000 -224.69891 -218.06216 6.63676 2.21778 -218.34082 544.04282
|
|
5485.0000 -224.58702 -218.40504 6.18198 2.20975 -218.50090 527.53900
|
|
5490.0000 -226.05681 -218.93737 7.11943 2.22136 -218.26943 542.87152
|
|
5495.0000 -226.21535 -219.29260 6.92275 2.16194 -219.45410 541.50169
|
|
5500.0000 -225.79462 -219.44407 6.35055 2.17617 -219.17042 570.73809
|
|
FREEZING PROCESS: loop number 23 T-loop= 527.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 527.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.73210 1.53752 0.94355
|
|
force_rgl> df(natom) -1.97228 -1.81765 -3.80463
|
|
5505.0000 -227.25922 -220.80314 6.45608 2.08553 -220.97724 516.37483
|
|
5510.0000 -227.25297 -221.00596 6.24701 2.12206 -220.24905 538.90888
|
|
5515.0000 -226.21258 -220.25137 5.96121 2.08932 -220.90160 504.78703
|
|
5520.0000 -225.40993 -219.10442 6.30551 2.17006 -219.29212 540.43242
|
|
5525.0000 -225.33473 -218.49082 6.84391 2.20558 -218.58405 575.42748
|
|
5530.0000 -225.80389 -219.03220 6.77169 2.15831 -219.52640 531.04886
|
|
5535.0000 -224.92674 -219.13002 5.79671 2.19856 -218.72398 568.58171
|
|
5540.0000 -225.89283 -219.67225 6.22059 2.17495 -219.19470 541.80895
|
|
5545.0000 -226.25416 -219.62186 6.63229 2.14423 -219.80696 519.65724
|
|
5550.0000 -225.77792 -219.34584 6.43209 2.17538 -219.18607 550.39361
|
|
5555.0000 -224.28204 -218.62820 5.65384 2.20035 -218.68835 554.42673
|
|
5560.0000 -225.60397 -220.15212 5.45184 2.16961 -219.30113 529.61223
|
|
5565.0000 -225.22157 -219.16795 6.05362 2.16425 -219.40804 522.57525
|
|
5570.0000 -225.27118 -219.34907 5.92211 2.18307 -219.03281 526.71460
|
|
5575.0000 -225.73484 -219.29303 6.44181 2.17041 -219.28515 508.23398
|
|
5580.0000 -224.89146 -219.50668 5.38477 2.17504 -219.19290 523.19573
|
|
5585.0000 -225.67321 -219.44308 6.23013 2.16094 -219.47387 523.46534
|
|
5590.0000 -225.76045 -219.72903 6.03142 2.15295 -219.63329 497.85630
|
|
5595.0000 -226.22259 -220.47036 5.75223 2.11072 -220.47499 473.29521
|
|
5600.0000 -226.50909 -219.77906 6.73003 2.17057 -219.28201 526.92417
|
|
5605.0000 -226.81005 -220.25325 6.55681 2.11374 -220.41486 513.11306
|
|
5610.0000 -227.36503 -221.28267 6.08235 2.09659 -220.75675 491.01478
|
|
5615.0000 -226.89192 -220.72253 6.16939 2.10290 -220.63093 480.89192
|
|
5620.0000 -226.04101 -220.43842 5.60259 2.09417 -220.80499 503.93932
|
|
5625.0000 -226.16809 -220.37926 5.78884 2.11818 -220.32624 510.17925
|
|
5630.0000 -226.20302 -219.67775 6.52527 2.15634 -219.56562 523.37486
|
|
5635.0000 -227.16231 -221.22991 5.93240 2.09487 -220.79090 485.55576
|
|
5640.0000 -226.03391 -219.26092 6.77299 2.13624 -219.96633 514.72559
|
|
5645.0000 -225.33710 -219.33040 6.00671 2.13388 -220.01339 496.54492
|
|
5650.0000 -224.86363 -219.12683 5.73680 2.19126 -218.86962 532.01764
|
|
5655.0000 -223.43567 -217.08336 6.35231 2.24731 -217.75233 555.57649
|
|
5660.0000 -224.14786 -217.50016 6.64771 2.25068 -217.68510 549.10510
|
|
5665.0000 -222.60230 -215.87350 6.72880 2.31804 -216.34229 591.14643
|
|
5670.0000 -224.29906 -218.77343 5.52563 2.27093 -217.28148 571.96443
|
|
5675.0000 -224.45135 -218.38412 6.06723 2.18047 -219.08470 521.12747
|
|
5680.0000 -222.36849 -217.55592 4.81258 2.25805 -217.53819 548.69131
|
|
5685.0000 -224.71134 -218.58682 6.12452 2.21999 -218.29686 541.81800
|
|
5690.0000 -224.06011 -218.64678 5.41333 2.22801 -218.13694 552.72090
|
|
5695.0000 -224.73058 -217.72798 7.00260 2.22096 -218.27741 558.25739
|
|
5700.0000 -225.14676 -219.06909 6.07767 2.20090 -218.67737 565.46963
|
|
5705.0000 -226.00237 -218.82562 7.17675 2.16791 -219.33492 548.56883
|
|
5710.0000 -226.28557 -219.94082 6.34475 2.15904 -219.51181 535.50341
|
|
5715.0000 -225.86051 -219.77132 6.08920 2.11922 -220.30549 526.72283
|
|
5720.0000 -225.87669 -219.63771 6.23898 2.16370 -219.41884 572.92117
|
|
5725.0000 -227.31265 -221.33455 5.97809 2.14426 -219.80650 551.51764
|
|
5730.0000 -227.14011 -221.64635 5.49376 2.05672 -221.55150 514.22725
|
|
5735.0000 -226.43545 -221.44554 4.98991 2.04480 -221.78914 492.13284
|
|
5740.0000 -226.88005 -221.22017 5.65988 2.07248 -221.23720 514.48846
|
|
5745.0000 -226.78293 -220.64948 6.13345 2.09235 -220.84119 531.96711
|
|
5750.0000 -226.78158 -221.00899 5.77259 2.08885 -220.91089 527.18931
|
|
FREEZING PROCESS: loop number 24 T-loop= 502.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 502.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79139 -0.87718 -2.44997
|
|
force_rgl> df(natom) 1.91827 0.75500 -0.77924
|
|
5755.0000 -227.35675 -221.09474 6.26201 2.10391 -220.61086 542.67458
|
|
5760.0000 -227.07527 -220.37994 6.69532 2.11452 -220.39917 543.93240
|
|
5765.0000 -227.91704 -222.26747 5.64957 2.08105 -221.06638 523.93716
|
|
5770.0000 -228.78825 -222.80509 5.98316 2.01497 -222.38363 472.51137
|
|
5775.0000 -227.46441 -221.36741 6.09700 2.04167 -221.85141 497.90499
|
|
5780.0000 -227.12110 -221.47253 5.64857 2.06037 -221.47879 505.19451
|
|
5785.0000 -227.60706 -222.08530 5.52176 2.04859 -221.71349 487.07253
|
|
5790.0000 -227.38694 -221.74229 5.64465 2.04293 -221.82628 491.70149
|
|
5795.0000 -228.13252 -222.95373 5.17879 2.02439 -222.19597 484.18131
|
|
5800.0000 -228.37293 -222.70514 5.66779 2.00585 -222.56549 475.54630
|
|
5805.0000 -227.51116 -221.50325 6.00791 2.03444 -221.99552 496.76221
|
|
5810.0000 -227.05998 -221.30702 5.75296 2.06081 -221.46984 511.68606
|
|
5815.0000 -227.34465 -221.76712 5.57752 2.06496 -221.38724 507.70502
|
|
5820.0000 -226.94938 -221.18808 5.76130 2.07665 -221.15415 514.49051
|
|
5825.0000 -227.98470 -221.41027 6.57444 2.05651 -221.55565 495.66560
|
|
5830.0000 -227.15400 -221.45775 5.69625 2.07522 -221.18270 512.99993
|
|
5835.0000 -227.55016 -221.98575 5.56441 2.05346 -221.61651 501.14424
|
|
5840.0000 -227.44382 -221.73092 5.71289 2.02979 -222.08829 497.04192
|
|
5845.0000 -227.46659 -221.68211 5.78448 2.05483 -221.58904 503.45586
|
|
5850.0000 -227.93644 -221.92148 6.01496 2.07449 -221.19720 509.64810
|
|
5855.0000 -226.06883 -220.54964 5.51919 2.06202 -221.44579 508.01502
|
|
5860.0000 -226.45667 -220.72251 5.73417 2.08827 -220.92252 521.98826
|
|
5865.0000 -226.30625 -220.24806 6.05819 2.08535 -220.98068 505.56867
|
|
5870.0000 -227.16876 -221.39479 5.77396 2.07916 -221.10421 476.75064
|
|
5875.0000 -226.46857 -220.44595 6.02262 2.05688 -221.54829 487.04664
|
|
5880.0000 -227.24080 -221.50875 5.73205 2.10147 -220.65941 519.97098
|
|
5885.0000 -225.84779 -220.36307 5.48472 2.09275 -220.83316 508.91124
|
|
5890.0000 -226.87107 -221.00383 5.86724 2.11595 -220.37078 514.27695
|
|
5895.0000 -228.06444 -221.64469 6.41975 2.10040 -220.68069 529.17473
|
|
5900.0000 -226.58793 -220.98041 5.60752 2.09997 -220.68929 515.62201
|
|
5905.0000 -227.67025 -222.20939 5.46086 2.07777 -221.13176 506.38256
|
|
5910.0000 -226.52702 -220.50186 6.02516 2.06410 -221.40437 494.85564
|
|
5915.0000 -227.29376 -222.04319 5.25058 2.06317 -221.42293 499.54401
|
|
5920.0000 -226.68754 -220.91123 5.77631 2.04918 -221.70180 490.87807
|
|
5925.0000 -227.13062 -221.34079 5.78983 2.09149 -220.85831 521.49760
|
|
5930.0000 -226.64601 -221.17571 5.47030 2.05405 -221.60462 489.47328
|
|
5935.0000 -227.24063 -221.80373 5.43690 2.06842 -221.31823 503.37375
|
|
5940.0000 -227.77993 -221.59921 6.18072 2.04251 -221.83473 483.82229
|
|
5945.0000 -226.94452 -221.52364 5.42088 2.05346 -221.61649 489.93730
|
|
5950.0000 -226.42732 -221.64994 4.77738 2.06682 -221.35009 496.29587
|
|
5955.0000 -227.82743 -222.00021 5.82723 2.04321 -221.82081 480.02556
|
|
5960.0000 -226.91802 -221.07578 5.84224 2.05351 -221.61541 490.47825
|
|
5965.0000 -227.39999 -221.67558 5.72442 2.06744 -221.33784 503.49402
|
|
5970.0000 -227.82390 -222.24803 5.57587 2.01131 -222.45674 461.32003
|
|
5975.0000 -227.74597 -222.30866 5.43731 2.02740 -222.13582 472.14016
|
|
5980.0000 -228.03569 -222.27643 5.75926 2.03731 -221.93837 483.75331
|
|
5985.0000 -226.93872 -221.38492 5.55381 2.06286 -221.42913 504.99022
|
|
5990.0000 -226.19255 -220.57505 5.61749 2.08758 -220.93623 522.94102
|
|
5995.0000 -225.88580 -220.00068 5.88511 2.12420 -220.20639 511.24337
|
|
6000.0000 -225.77684 -219.74834 6.02850 2.10876 -220.51404 498.91383
|
|
FREEZING PROCESS: loop number 25 T-loop= 477.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 477.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.10821 -1.73165 -2.12527
|
|
force_rgl> df(natom) -2.30445 -0.73779 -1.25130
|
|
6005.0000 -226.52069 -220.86347 5.65722 2.11437 -220.40226 483.12296
|
|
6010.0000 -226.96870 -221.33942 5.62929 2.05906 -221.50486 445.93788
|
|
6015.0000 -227.54853 -221.10694 6.44159 2.04718 -221.74166 458.27773
|
|
6020.0000 -226.34809 -220.70818 5.63991 2.10429 -220.60309 504.78401
|
|
6025.0000 -227.63886 -221.87672 5.76213 2.08582 -220.97143 490.76322
|
|
6030.0000 -226.99357 -221.82981 5.16377 2.02978 -222.08839 444.65449
|
|
6035.0000 -226.89074 -221.42034 5.47041 2.05577 -221.57034 456.97975
|
|
6040.0000 -227.14072 -221.30174 5.83898 2.05398 -221.60608 461.13571
|
|
6045.0000 -228.06389 -221.45712 6.60677 2.07675 -221.15210 500.96058
|
|
6050.0000 -227.64869 -221.86884 5.77985 2.04701 -221.74509 494.08058
|
|
6055.0000 -227.71645 -222.29634 5.42011 2.06481 -221.39017 509.79029
|
|
6060.0000 -226.39514 -220.71399 5.68115 2.06791 -221.32841 503.48303
|
|
6065.0000 -227.55975 -222.40843 5.15132 2.01795 -222.32423 468.70883
|
|
6070.0000 -226.61613 -221.41585 5.20029 2.02410 -222.20162 472.32303
|
|
6075.0000 -227.69431 -221.20490 6.48941 2.07189 -221.24908 509.87959
|
|
6080.0000 -226.99159 -221.10756 5.88403 2.06699 -221.34667 496.40436
|
|
6085.0000 -227.47169 -222.18474 5.28695 2.06138 -221.45852 479.57001
|
|
6090.0000 -227.82789 -222.31269 5.51520 2.01040 -222.47478 464.80291
|
|
6095.0000 -228.51361 -223.02172 5.49189 1.97689 -223.14285 450.89497
|
|
6100.0000 -228.62397 -222.03244 6.59153 2.01857 -222.31197 480.89480
|
|
6105.0000 -228.40975 -223.73615 4.67360 1.97959 -223.08887 452.48945
|
|
6110.0000 -228.42198 -222.78066 5.64132 1.97214 -223.23752 450.10741
|
|
6115.0000 -228.01987 -222.69330 5.32656 2.00221 -222.63806 469.01524
|
|
6120.0000 -227.00782 -221.68499 5.32282 2.02359 -222.21185 481.79159
|
|
6125.0000 -227.18054 -222.14987 5.03066 2.01525 -222.37814 480.06188
|
|
6130.0000 -227.94745 -222.97657 4.97088 2.02323 -222.21907 481.59805
|
|
6135.0000 -228.17594 -223.01108 5.16485 1.97321 -223.21608 447.71113
|
|
6140.0000 -227.95352 -222.75727 5.19625 1.98894 -222.90257 459.91761
|
|
6145.0000 -227.64505 -221.67701 5.96804 2.02401 -222.20353 484.30089
|
|
6150.0000 -226.98679 -221.50222 5.48456 2.06200 -221.44612 513.70307
|
|
6155.0000 -226.50455 -221.64402 4.86052 2.05188 -221.64790 497.15979
|
|
6160.0000 -227.46105 -221.91417 5.54688 2.02816 -222.12076 485.05234
|
|
6165.0000 -227.35311 -222.14198 5.21113 2.01850 -222.31328 481.62561
|
|
6170.0000 -227.78112 -222.16068 5.62044 2.02872 -222.10968 483.25449
|
|
6175.0000 -227.99439 -222.87443 5.11996 2.03698 -221.94502 491.61447
|
|
6180.0000 -228.35157 -223.15927 5.19231 1.98575 -222.96625 454.65940
|
|
6185.0000 -227.91038 -221.54027 6.37010 2.01781 -222.32716 485.46107
|
|
6190.0000 -227.65279 -221.46861 6.18418 2.04085 -221.86777 502.73032
|
|
6195.0000 -226.78391 -220.74092 6.04299 2.08999 -220.88831 527.01551
|
|
6200.0000 -228.17312 -222.41686 5.75626 2.02210 -222.24150 486.04944
|
|
6205.0000 -228.91966 -222.95216 5.96750 2.01298 -222.42344 480.92755
|
|
6210.0000 -228.36073 -222.84576 5.51497 1.98585 -222.96418 457.52113
|
|
6215.0000 -227.67447 -222.19928 5.47520 2.01841 -222.31515 484.14520
|
|
6220.0000 -228.75067 -223.13582 5.61485 1.97867 -223.10727 451.40650
|
|
6225.0000 -227.95857 -222.00366 5.95490 2.03081 -222.06792 491.91630
|
|
6230.0000 -227.10785 -221.01621 6.09163 2.06445 -221.39729 512.95013
|
|
6235.0000 -226.59375 -221.29130 5.30245 2.08132 -221.06105 528.58604
|
|
6240.0000 -226.66342 -220.79696 5.86646 2.05319 -221.62181 504.86710
|
|
6245.0000 -227.98162 -222.43184 5.54977 2.05109 -221.66361 510.81033
|
|
6250.0000 -228.89552 -223.96301 4.93251 1.99683 -222.74533 464.66075
|
|
FREEZING PROCESS: loop number 26 T-loop= 452.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 452.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.10357 -0.04174 1.00326
|
|
force_rgl> df(natom) 0.97184 -0.82794 0.16307
|
|
6255.0000 -228.55650 -224.17927 4.37723 1.94238 -223.83064 427.12727
|
|
6260.0000 -229.32055 -224.15480 5.16575 1.93082 -224.06112 420.14308
|
|
6265.0000 -228.97157 -224.24674 4.72484 1.91919 -224.29306 409.91081
|
|
6270.0000 -229.13020 -223.76956 5.36064 1.93201 -224.03734 418.99919
|
|
6275.0000 -227.88432 -222.64478 5.23954 1.97576 -223.16529 456.53281
|
|
6280.0000 -229.28047 -224.28845 4.99203 1.96503 -223.37918 445.10016
|
|
6285.0000 -228.84334 -224.17011 4.67323 1.92651 -224.14702 414.14393
|
|
6290.0000 -228.98453 -223.82223 5.16230 1.96663 -223.34721 440.40117
|
|
6295.0000 -228.16465 -223.25351 4.91114 1.94656 -223.74730 431.33320
|
|
6300.0000 -228.84738 -223.90137 4.94600 1.94837 -223.71133 434.06051
|
|
6305.0000 -229.38376 -224.69572 4.68804 1.92732 -224.13093 412.70281
|
|
6310.0000 -228.28647 -223.17854 5.10793 1.92066 -224.26369 406.79934
|
|
6315.0000 -227.35675 -221.84149 5.51526 1.97691 -223.14243 454.03255
|
|
6320.0000 -228.55450 -223.23781 5.31669 2.01416 -222.39992 474.27206
|
|
6325.0000 -228.81153 -224.01854 4.79299 1.94861 -223.70650 428.67018
|
|
6330.0000 -228.09378 -223.48057 4.61321 1.93312 -224.01531 417.89867
|
|
6335.0000 -228.86623 -223.61641 5.24981 1.93632 -223.95144 420.25906
|
|
6340.0000 -227.89882 -222.65531 5.24351 1.97006 -223.27894 445.57648
|
|
6345.0000 -228.58564 -223.39017 5.19547 2.00273 -222.62761 466.02980
|
|
6350.0000 -228.16734 -223.55165 4.61569 1.98109 -223.05907 453.66964
|
|
6355.0000 -228.48241 -223.75833 4.72408 1.95803 -223.51864 439.35842
|
|
6360.0000 -229.20078 -223.41908 5.78169 1.96327 -223.41431 443.90976
|
|
6365.0000 -229.04043 -223.55511 5.48532 1.94908 -223.69711 432.77106
|
|
6370.0000 -227.98148 -222.90977 5.07172 1.95750 -223.52921 435.79243
|
|
6375.0000 -227.63563 -222.84114 4.79449 1.96903 -223.29939 445.94111
|
|
6380.0000 -227.93361 -222.84575 5.08785 1.99739 -222.73420 464.65751
|
|
6385.0000 -228.22114 -223.52968 4.69145 1.96725 -223.33489 449.50560
|
|
6390.0000 -228.22805 -223.02332 5.20473 1.97519 -223.17658 452.72072
|
|
6395.0000 -227.79137 -222.67559 5.11578 1.98244 -223.03214 442.93924
|
|
6400.0000 -227.87762 -223.01128 4.86634 1.98703 -222.94057 456.42748
|
|
6405.0000 -227.94358 -223.11686 4.82672 1.97971 -223.08659 452.17429
|
|
6410.0000 -228.88688 -224.17518 4.71170 1.96386 -223.40261 442.32699
|
|
6415.0000 -228.57809 -223.72043 4.85765 1.94397 -223.79894 424.06035
|
|
6420.0000 -228.28095 -223.24394 5.03701 1.97076 -223.26496 445.52629
|
|
6425.0000 -228.14181 -223.30448 4.83733 1.97239 -223.23246 445.96921
|
|
6430.0000 -227.96407 -222.94127 5.02280 1.97966 -223.08754 445.33314
|
|
6435.0000 -229.25456 -223.74448 5.51008 1.98985 -222.88434 459.74526
|
|
6440.0000 -228.86107 -222.94265 5.91842 1.97755 -223.12970 457.06449
|
|
6445.0000 -227.74601 -222.35246 5.39355 2.01017 -222.47938 480.43796
|
|
6450.0000 -228.21838 -222.52410 5.69428 2.01781 -222.32699 473.76457
|
|
6455.0000 -228.68460 -223.50366 5.18094 1.97360 -223.20842 448.60404
|
|
6460.0000 -228.56058 -222.79170 5.76888 1.97209 -223.23848 449.13123
|
|
6465.0000 -227.92843 -223.43112 4.49731 1.98062 -223.06834 453.40097
|
|
6470.0000 -228.85412 -223.92896 4.92516 1.95678 -223.54365 436.14310
|
|
6475.0000 -228.71322 -223.75081 4.96242 1.94919 -223.69489 432.13974
|
|
6480.0000 -227.13159 -222.31595 4.81565 1.96618 -223.35632 441.47804
|
|
6485.0000 -227.93002 -222.46790 5.46213 1.99868 -222.70832 470.37056
|
|
6490.0000 -226.92338 -221.20234 5.72103 2.02749 -222.13415 488.83293
|
|
6495.0000 -227.78435 -222.24403 5.54032 2.04983 -221.68886 501.03666
|
|
6500.0000 -227.90388 -222.92448 4.97940 1.97042 -223.27173 444.35768
|
|
FREEZING PROCESS: loop number 27 T-loop= 427.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 427.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.04626 0.91977 0.93929
|
|
force_rgl> df(natom) -1.63143 -1.39728 1.37702
|
|
6505.0000 -229.40268 -224.01271 5.38997 1.94861 -223.70650 432.27991
|
|
6510.0000 -228.93668 -223.96856 4.96812 1.94169 -223.84437 421.51398
|
|
6515.0000 -228.79672 -223.10931 5.68741 1.97224 -223.23540 449.15821
|
|
6520.0000 -228.42175 -222.68123 5.74052 1.98301 -223.02086 449.44564
|
|
6525.0000 -228.77893 -223.86303 4.91590 1.95846 -223.51021 439.17505
|
|
6530.0000 -228.42081 -223.95923 4.46158 1.95633 -223.55263 432.40593
|
|
6535.0000 -228.15884 -223.53882 4.62002 1.95258 -223.62734 431.68976
|
|
6540.0000 -228.10659 -223.81590 4.29070 1.96081 -223.46322 435.47889
|
|
6545.0000 -228.39396 -223.80740 4.58655 1.95547 -223.56984 431.92201
|
|
6550.0000 -228.82387 -223.05972 5.76415 1.95875 -223.50433 432.67745
|
|
6555.0000 -228.84020 -224.24894 4.59126 1.95891 -223.50118 438.68282
|
|
6560.0000 -228.57295 -224.06050 4.51245 1.93255 -224.02655 415.28052
|
|
6565.0000 -228.99282 -224.15301 4.83981 1.95321 -223.61481 431.45223
|
|
6570.0000 -228.40435 -223.31319 5.09117 1.94178 -223.84273 423.12034
|
|
6575.0000 -228.70076 -223.22613 5.47463 1.97248 -223.23071 447.10827
|
|
6580.0000 -227.64656 -222.65313 4.99343 1.98603 -222.96049 451.12543
|
|
6585.0000 -229.18741 -224.63059 4.55683 1.95206 -223.63765 432.33684
|
|
6590.0000 -227.87367 -222.84825 5.02542 1.93236 -224.03046 418.57439
|
|
6595.0000 -228.52302 -224.16211 4.36091 1.96077 -223.46414 440.80926
|
|
6600.0000 -229.56127 -224.88325 4.67802 1.90223 -224.63109 392.48123
|
|
6605.0000 -228.44943 -223.60654 4.84289 1.92427 -224.19162 407.43209
|
|
6610.0000 -229.09597 -224.36811 4.72785 1.94029 -223.87229 416.91046
|
|
6615.0000 -228.08866 -223.37817 4.71049 1.94099 -223.85843 422.96657
|
|
6620.0000 -228.87220 -223.33272 5.53948 1.95782 -223.52291 437.68313
|
|
6625.0000 -228.80002 -223.92649 4.87352 1.97575 -223.16559 439.09506
|
|
6630.0000 -229.13945 -224.13337 5.00608 1.92271 -224.22281 407.71861
|
|
6635.0000 -229.77952 -224.56398 5.21554 1.92233 -224.23030 408.91803
|
|
6640.0000 -228.70320 -223.75426 4.94895 1.93921 -223.89381 416.12608
|
|
6645.0000 -228.33738 -223.70292 4.63446 1.96022 -223.47507 432.52338
|
|
6650.0000 -229.02707 -223.20443 5.82264 1.97322 -223.21594 449.30605
|
|
6655.0000 -227.97928 -223.80166 4.17762 1.95133 -223.65236 424.05993
|
|
6660.0000 -228.64013 -223.55518 5.08495 1.93295 -224.01862 421.42171
|
|
6665.0000 -228.85207 -224.05698 4.79509 1.94066 -223.86490 421.96553
|
|
6670.0000 -228.15527 -223.26642 4.88885 1.95190 -223.64096 429.96885
|
|
6675.0000 -228.67379 -222.83904 5.83474 2.00873 -222.50814 465.65694
|
|
6680.0000 -228.14518 -222.66810 5.47708 1.97860 -223.10867 451.77781
|
|
6685.0000 -228.66224 -223.83185 4.83040 1.95914 -223.49662 439.74105
|
|
6690.0000 -228.85748 -224.08682 4.77065 1.96725 -223.33487 444.13731
|
|
6695.0000 -228.26660 -223.79835 4.46824 1.92240 -224.22895 411.53253
|
|
6700.0000 -228.94245 -223.97655 4.96590 1.95488 -223.58152 437.32413
|
|
6705.0000 -228.40944 -223.82417 4.58527 1.95026 -223.67360 430.95208
|
|
6710.0000 -228.68171 -224.56943 4.11228 1.93983 -223.88145 421.84020
|
|
6715.0000 -228.71274 -223.50610 5.20663 1.92223 -224.23234 409.69196
|
|
6720.0000 -229.06988 -223.84447 5.22541 1.93243 -224.02899 417.58159
|
|
6725.0000 -228.60395 -223.11326 5.49069 1.95140 -223.65085 432.42002
|
|
6730.0000 -228.91173 -223.68622 5.22552 1.97133 -223.25360 447.60638
|
|
6735.0000 -228.84953 -223.60916 5.24037 1.94941 -223.69062 432.59521
|
|
6740.0000 -228.78232 -223.77673 5.00559 1.94477 -223.78309 429.64577
|
|
6745.0000 -228.40420 -223.17624 5.22795 1.94867 -223.70530 432.34887
|
|
6750.0000 -228.90304 -224.20664 4.69640 1.96874 -223.30522 446.79150
|
|
FREEZING PROCESS: loop number 28 T-loop= 402.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 402.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.20023 -1.92115 0.54493
|
|
force_rgl> df(natom) -2.80956 2.39617 -1.27236
|
|
6755.0000 -228.37507 -223.16688 5.20820 1.91650 -224.34653 404.39464
|
|
6760.0000 -229.52957 -223.90679 5.62277 1.95046 -223.66955 435.17779
|
|
6765.0000 -228.96666 -224.25468 4.71198 1.92489 -224.17941 415.35315
|
|
6770.0000 -229.15735 -224.30537 4.85199 1.92694 -224.13847 415.31581
|
|
6775.0000 -229.21618 -223.69936 5.51682 1.94335 -223.81132 429.04864
|
|
6780.0000 -228.62054 -223.98681 4.63373 1.94221 -223.83408 421.85266
|
|
6785.0000 -228.72517 -224.32849 4.39669 1.92945 -224.08854 418.86186
|
|
6790.0000 -228.88445 -223.98606 4.89838 1.94523 -223.77393 426.44002
|
|
6795.0000 -228.97516 -224.43740 4.53776 1.91483 -224.37996 400.60535
|
|
6800.0000 -228.75715 -223.59972 5.15743 1.92506 -224.17595 412.46177
|
|
6805.0000 -229.29473 -224.31644 4.97830 1.94615 -223.75557 428.04265
|
|
6810.0000 -228.73918 -223.99561 4.74357 1.93519 -223.97408 418.24690
|
|
6815.0000 -229.35869 -224.71969 4.63901 1.93542 -223.96942 418.41546
|
|
6820.0000 -229.03233 -224.76486 4.26748 1.91119 -224.45238 402.81950
|
|
6825.0000 -228.50477 -223.81469 4.69008 1.93031 -224.07126 416.63005
|
|
6830.0000 -229.35111 -224.84986 4.50125 1.91769 -224.32284 404.72850
|
|
6835.0000 -228.93182 -224.89715 4.03467 1.90250 -224.62564 391.19048
|
|
6840.0000 -228.23600 -223.58996 4.64604 1.93801 -223.91788 417.56909
|
|
6845.0000 -228.70520 -223.75572 4.94948 1.95503 -223.57847 434.83148
|
|
6850.0000 -229.77594 -224.87419 4.90175 1.90691 -224.53771 394.96109
|
|
6855.0000 -229.20360 -224.45453 4.74907 1.92508 -224.17549 411.66911
|
|
6860.0000 -229.04631 -224.34952 4.69679 1.92173 -224.24238 405.45059
|
|
6865.0000 -229.06418 -224.29009 4.77409 1.90391 -224.59747 392.93473
|
|
6870.0000 -229.62521 -225.28885 4.33637 1.90883 -224.49941 398.31879
|
|
6875.0000 -228.89102 -224.23798 4.65304 1.90882 -224.49969 397.92837
|
|
6880.0000 -229.31919 -224.41684 4.90235 1.90888 -224.49844 397.32233
|
|
6885.0000 -228.70969 -224.29925 4.41045 1.91368 -224.40284 403.15500
|
|
6890.0000 -229.26238 -224.96067 4.30171 1.91169 -224.44240 403.87372
|
|
6895.0000 -228.56419 -224.33630 4.22790 1.90582 -224.55952 398.39617
|
|
6900.0000 -229.59940 -224.13548 5.46392 1.94193 -223.83976 421.52735
|
|
6905.0000 -229.77260 -225.48057 4.29204 1.89786 -224.71814 388.44773
|
|
6910.0000 -229.61898 -225.16197 4.45701 1.89709 -224.73360 395.89006
|
|
6915.0000 -229.98786 -224.79877 5.18909 1.88619 -224.95075 386.93909
|
|
6920.0000 -228.22770 -223.84730 4.38041 1.90173 -224.64094 395.32022
|
|
6925.0000 -228.80760 -223.68136 5.12624 1.94802 -223.71836 430.08201
|
|
6930.0000 -227.69132 -222.62317 5.06815 1.97351 -223.21014 446.81680
|
|
6935.0000 -228.38858 -224.05082 4.33776 1.96630 -223.35387 440.56031
|
|
6940.0000 -229.16462 -224.44467 4.71995 1.92581 -224.16109 409.79065
|
|
6945.0000 -229.14224 -224.92196 4.22029 1.90739 -224.52825 396.07632
|
|
6950.0000 -228.86334 -224.58514 4.27820 1.90195 -224.63663 395.19764
|
|
6955.0000 -229.14403 -224.21655 4.92748 1.92103 -224.25634 405.28870
|
|
6960.0000 -228.68385 -223.98233 4.70152 1.93192 -224.03922 415.38648
|
|
6965.0000 -229.17302 -224.56715 4.60588 1.90060 -224.66363 392.98939
|
|
6970.0000 -228.26646 -223.49191 4.77454 1.93879 -223.90227 419.77945
|
|
6975.0000 -228.94473 -223.68693 5.25780 1.97331 -223.21419 430.80165
|
|
6980.0000 -228.65123 -223.24424 5.40699 1.95182 -223.64248 426.93959
|
|
6985.0000 -228.31206 -223.01127 5.30079 1.98687 -222.94380 458.90545
|
|
6990.0000 -229.15527 -224.28387 4.87141 1.94802 -223.71826 433.94077
|
|
6995.0000 -228.52447 -224.47217 4.05230 1.91193 -224.43763 400.19745
|
|
7000.0000 -229.30282 -224.77990 4.52292 1.86806 -225.31228 366.61924
|
|
FREEZING PROCESS: loop number 29 T-loop= 377.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 377.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45579 -0.37162 0.66430
|
|
force_rgl> df(natom) -0.86540 1.33219 -1.35331
|
|
7005.0000 -228.75880 -223.91219 4.84661 1.93004 -224.07671 410.65287
|
|
7010.0000 -229.84836 -224.94800 4.90036 1.90302 -224.61536 394.11371
|
|
7015.0000 -229.51007 -225.39235 4.11772 1.89034 -224.86807 383.12168
|
|
7020.0000 -230.12324 -225.78135 4.34189 1.87495 -225.17482 373.95158
|
|
7025.0000 -230.38260 -226.41641 3.96620 1.83517 -225.96784 340.01359
|
|
7030.0000 -230.13684 -225.41671 4.72013 1.85408 -225.59082 356.58779
|
|
7035.0000 -229.75157 -225.81239 3.93919 1.83449 -225.98140 342.77301
|
|
7040.0000 -229.36607 -225.50919 3.85688 1.84747 -225.72259 349.19081
|
|
7045.0000 -228.96309 -224.66886 4.29423 1.84382 -225.79536 350.09116
|
|
7050.0000 -228.93547 -224.63112 4.30435 1.88692 -224.93616 380.24868
|
|
7055.0000 -229.02653 -224.64081 4.38572 1.91129 -224.45039 403.37254
|
|
7060.0000 -229.67359 -225.32742 4.34617 1.88288 -225.01677 378.50133
|
|
7065.0000 -229.65899 -225.51558 4.14341 1.86104 -225.45217 362.43894
|
|
7070.0000 -229.63097 -224.94468 4.68629 1.87880 -225.09806 372.78130
|
|
7075.0000 -228.85056 -224.43399 4.41657 1.88682 -224.93830 378.75739
|
|
7080.0000 -228.99080 -224.68172 4.30908 1.87680 -225.13806 376.55298
|
|
7085.0000 -229.11322 -224.65344 4.45978 1.90861 -224.50394 397.14328
|
|
7090.0000 -229.82984 -225.27325 4.55659 1.88681 -224.93848 380.75492
|
|
7095.0000 -228.99694 -224.05497 4.94197 1.88812 -224.91232 382.00238
|
|
7100.0000 -229.30775 -225.06169 4.24606 1.90370 -224.60175 390.97450
|
|
7105.0000 -229.95234 -225.51439 4.43795 1.86592 -225.35480 364.27070
|
|
7110.0000 -229.77084 -225.68459 4.08625 1.85994 -225.47397 365.18233
|
|
7115.0000 -229.29560 -224.98307 4.31253 1.85548 -225.56296 357.82769
|
|
7120.0000 -229.11924 -224.47617 4.64307 1.90303 -224.61503 394.85277
|
|
7125.0000 -229.55393 -225.42965 4.12428 1.90245 -224.62663 395.23347
|
|
7130.0000 -228.82241 -224.56045 4.26196 1.86694 -225.33451 363.35422
|
|
7135.0000 -229.20750 -224.84741 4.36009 1.88727 -224.92919 378.88625
|
|
7140.0000 -229.38284 -225.48826 3.89458 1.88248 -225.02480 376.46245
|
|
7145.0000 -229.23914 -225.36745 3.87169 1.85761 -225.52041 355.35867
|
|
7150.0000 -229.47000 -224.88532 4.58468 1.86845 -225.30441 367.38474
|
|
7155.0000 -229.30309 -224.85807 4.44502 1.88900 -224.89478 381.04613
|
|
7160.0000 -229.94705 -225.51741 4.42964 1.85760 -225.52063 361.04827
|
|
7165.0000 -229.37350 -225.21267 4.16083 1.83429 -225.98544 341.86076
|
|
7170.0000 -229.84779 -225.68104 4.16675 1.85096 -225.65301 353.92683
|
|
7175.0000 -229.80868 -225.40906 4.39962 1.84423 -225.78731 345.62767
|
|
7180.0000 -229.77847 -225.22465 4.55382 1.88252 -225.02388 383.50394
|
|
7185.0000 -229.63789 -225.89027 3.74762 1.87555 -225.16292 375.40597
|
|
7190.0000 -230.05308 -226.03444 4.01864 1.83608 -225.94973 345.09792
|
|
7195.0000 -228.78522 -225.11295 3.67228 1.83832 -225.90510 342.97374
|
|
7200.0000 -229.56818 -225.90473 3.66345 1.85433 -225.58593 357.65114
|
|
7205.0000 -230.18886 -226.01240 4.17646 1.85367 -225.59907 356.36432
|
|
7210.0000 -229.79642 -225.23893 4.55749 1.85205 -225.63140 355.52760
|
|
7215.0000 -229.50402 -225.38321 4.12081 1.87773 -225.11948 373.88690
|
|
7220.0000 -229.25372 -225.08722 4.16651 1.87632 -225.14747 373.54042
|
|
7225.0000 -229.66003 -225.20935 4.45068 1.88304 -225.01356 378.14838
|
|
7230.0000 -228.86526 -224.23757 4.62768 1.88754 -224.92388 383.66287
|
|
7235.0000 -228.83700 -224.20781 4.62919 1.93773 -223.92338 418.75256
|
|
7240.0000 -228.99900 -224.10864 4.89036 1.95273 -223.62439 432.86103
|
|
7245.0000 -229.39451 -224.40918 4.98533 1.92771 -224.12306 410.11394
|
|
7250.0000 -228.91060 -224.99772 3.91289 1.89835 -224.70842 391.63817
|
|
FREEZING PROCESS: loop number 30 T-loop= 352.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 352.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07438 1.40916 0.75498
|
|
force_rgl> df(natom) -0.43503 -0.52376 1.03072
|
|
7255.0000 -229.87918 -226.15934 3.71984 1.84505 -225.77087 347.27117
|
|
7260.0000 -229.80913 -225.60385 4.20528 1.84023 -225.86696 345.36430
|
|
7265.0000 -230.38691 -226.45964 3.92727 1.83025 -226.06598 336.16390
|
|
7270.0000 -229.78345 -225.60020 4.18324 1.83445 -225.98217 341.44439
|
|
7275.0000 -229.85583 -226.34016 3.51567 1.83746 -225.92210 344.51389
|
|
7280.0000 -230.36461 -226.51605 3.84856 1.81320 -226.40577 323.91546
|
|
7285.0000 -230.26338 -226.24711 4.01627 1.82202 -226.22997 329.80567
|
|
7290.0000 -229.45642 -225.47823 3.97819 1.84124 -225.84688 346.13573
|
|
7295.0000 -229.40418 -225.15613 4.24805 1.86425 -225.38813 365.44764
|
|
7300.0000 -229.59604 -226.07593 3.52011 1.84599 -225.75223 350.35878
|
|
7305.0000 -229.80773 -225.75734 4.05039 1.84239 -225.82392 347.72850
|
|
7310.0000 -230.28976 -226.30320 3.98656 1.82902 -226.09034 333.83036
|
|
7315.0000 -229.54010 -225.15685 4.38325 1.85946 -225.48368 359.57341
|
|
7320.0000 -228.76137 -224.42162 4.33975 1.89945 -224.68655 389.18325
|
|
7325.0000 -229.74681 -225.45690 4.28991 1.88776 -224.91948 383.31868
|
|
7330.0000 -230.24060 -226.65014 3.59046 1.84208 -225.83000 344.95928
|
|
7335.0000 -230.57387 -226.65620 3.91768 1.81164 -226.43683 322.20949
|
|
7340.0000 -230.34847 -226.22678 4.12170 1.80618 -226.54577 315.60588
|
|
7345.0000 -229.65319 -225.28568 4.36750 1.86246 -225.42389 359.90377
|
|
7350.0000 -228.37852 -224.69764 3.68087 1.87411 -225.19162 370.73151
|
|
7355.0000 -229.41517 -225.28774 4.12743 1.87105 -225.25266 369.12399
|
|
7360.0000 -229.54514 -225.27365 4.27149 1.87339 -225.20588 374.62275
|
|
7365.0000 -229.98418 -226.28990 3.69429 1.85093 -225.65364 351.74890
|
|
7370.0000 -229.99113 -226.30486 3.68628 1.82621 -226.14650 334.53712
|
|
7375.0000 -229.73285 -226.11643 3.61642 1.83040 -226.06292 335.08586
|
|
7380.0000 -229.33502 -225.25433 4.08069 1.83680 -225.93540 343.95050
|
|
7385.0000 -229.44783 -225.23220 4.21563 1.87302 -225.21328 370.64170
|
|
7390.0000 -229.81174 -225.90889 3.90285 1.82867 -226.09737 334.70921
|
|
7395.0000 -230.09887 -226.05437 4.04450 1.84097 -225.85218 347.57820
|
|
7400.0000 -229.68435 -225.40002 4.28433 1.85031 -225.66606 352.34979
|
|
7405.0000 -229.67184 -226.01783 3.65401 1.84374 -225.79691 344.76091
|
|
7410.0000 -229.45282 -225.68153 3.77129 1.84494 -225.77307 344.87531
|
|
7415.0000 -229.71386 -225.76763 3.94623 1.84101 -225.85131 343.77846
|
|
7420.0000 -229.65146 -225.59046 4.06100 1.86635 -225.34620 363.53668
|
|
7425.0000 -229.04810 -225.18044 3.86767 1.83960 -225.87946 345.85549
|
|
7430.0000 -229.63145 -225.96808 3.66337 1.84743 -225.72344 353.40019
|
|
7435.0000 -229.95129 -225.92218 4.02911 1.85320 -225.60844 354.01855
|
|
7440.0000 -229.09885 -225.65280 3.44605 1.85300 -225.61240 350.46470
|
|
7445.0000 -230.17287 -226.05274 4.12012 1.84068 -225.85795 345.06078
|
|
7450.0000 -229.95810 -226.06001 3.89809 1.81688 -226.33244 326.47353
|
|
7455.0000 -230.39271 -226.64845 3.74426 1.80738 -226.52185 319.94632
|
|
7460.0000 -230.23395 -225.90926 4.32469 1.81018 -226.46593 321.79095
|
|
7465.0000 -229.99075 -225.28397 4.70679 1.86046 -225.46360 361.33396
|
|
7470.0000 -229.14871 -224.22911 4.91959 1.89331 -224.80888 385.34659
|
|
7475.0000 -229.37142 -225.41026 3.96116 1.87916 -225.09097 375.95135
|
|
7480.0000 -230.08150 -226.47020 3.61130 1.83595 -225.95218 343.12723
|
|
7485.0000 -230.05281 -226.46940 3.58342 1.81787 -226.31262 326.30865
|
|
7490.0000 -230.04623 -225.73042 4.31581 1.84397 -225.79248 349.78202
|
|
7495.0000 -229.10831 -225.96092 3.14739 1.83074 -226.05609 338.54406
|
|
7500.0000 -229.94814 -226.07917 3.86897 1.84922 -225.68772 346.38886
|
|
FREEZING PROCESS: loop number 31 T-loop= 327.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 327.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.03819 0.46461 1.30155
|
|
force_rgl> df(natom) 0.87290 -0.38379 -2.28356
|
|
7505.0000 -230.01179 -225.92635 4.08544 1.84280 -225.81565 347.28007
|
|
7510.0000 -230.02152 -226.34240 3.67912 1.83212 -226.02869 338.82188
|
|
7515.0000 -230.04262 -226.75090 3.29172 1.80455 -226.57821 318.44408
|
|
7520.0000 -230.03044 -226.32396 3.70648 1.81782 -226.31365 324.63933
|
|
7525.0000 -229.65747 -225.60509 4.05237 1.83805 -225.91034 342.52201
|
|
7530.0000 -229.88400 -225.69945 4.18455 1.84724 -225.72713 348.85198
|
|
7535.0000 -229.37850 -225.91700 3.46150 1.83108 -226.04934 339.02833
|
|
7540.0000 -230.56584 -227.03357 3.53226 1.83424 -225.98633 340.03261
|
|
7545.0000 -229.79518 -226.47630 3.31888 1.78479 -226.97213 299.05595
|
|
7550.0000 -229.98521 -226.75245 3.23276 1.81171 -226.43549 314.90065
|
|
7555.0000 -230.51230 -226.64656 3.86574 1.79434 -226.78172 298.16384
|
|
7560.0000 -230.07127 -226.72938 3.34189 1.81303 -226.40918 323.24266
|
|
7565.0000 -230.45372 -226.93392 3.51980 1.78005 -227.06662 297.40984
|
|
7570.0000 -229.87191 -226.13579 3.73612 1.80891 -226.49126 321.69630
|
|
7575.0000 -230.35720 -226.43897 3.91822 1.82216 -226.22716 331.09965
|
|
7580.0000 -230.65994 -226.87543 3.78450 1.80032 -226.66245 313.23233
|
|
7585.0000 -230.30876 -226.53961 3.76916 1.77566 -227.15415 292.16351
|
|
7590.0000 -230.28288 -226.81088 3.47201 1.80530 -226.56324 318.58868
|
|
7595.0000 -230.18662 -226.83162 3.35500 1.79065 -226.85525 306.32568
|
|
7600.0000 -230.06717 -226.38178 3.68539 1.81552 -226.35944 323.51255
|
|
7605.0000 -229.72562 -226.58055 3.14508 1.81029 -226.46375 321.73346
|
|
7610.0000 -230.66020 -226.90245 3.75774 1.80089 -226.65120 313.85306
|
|
7615.0000 -230.00963 -227.00499 3.00464 1.78538 -226.96037 301.24330
|
|
7620.0000 -229.80893 -226.41526 3.39368 1.78149 -227.03793 299.59083
|
|
7625.0000 -230.24454 -226.09113 4.15341 1.83585 -225.95423 340.59471
|
|
7630.0000 -229.87805 -226.37177 3.50628 1.82308 -226.20888 333.34602
|
|
7635.0000 -230.11822 -226.59774 3.52048 1.82514 -226.16783 334.45744
|
|
7640.0000 -230.19618 -226.09103 4.10516 1.80610 -226.54729 319.82254
|
|
7645.0000 -229.74143 -225.87398 3.86745 1.82719 -226.12694 334.34763
|
|
7650.0000 -230.19349 -226.32753 3.86596 1.83214 -226.02826 339.16650
|
|
7655.0000 -230.70329 -226.99194 3.71136 1.79384 -226.79159 307.41995
|
|
7660.0000 -230.02586 -226.60238 3.42348 1.80780 -226.51338 318.51812
|
|
7665.0000 -230.02705 -226.34279 3.68427 1.82104 -226.24939 328.36040
|
|
7670.0000 -230.06194 -226.13371 3.92824 1.80894 -226.49066 322.06313
|
|
7675.0000 -230.01472 -226.15513 3.85959 1.83005 -226.06990 335.68071
|
|
7680.0000 -230.26826 -226.54112 3.72715 1.81108 -226.44800 320.79124
|
|
7685.0000 -230.35365 -226.75109 3.60256 1.80103 -226.64831 312.88246
|
|
7690.0000 -230.58365 -226.85378 3.72987 1.80666 -226.53612 316.62511
|
|
7695.0000 -229.50157 -225.62030 3.88127 1.81350 -226.39971 325.72560
|
|
7700.0000 -230.44531 -226.73233 3.71298 1.81318 -226.40609 326.17197
|
|
7705.0000 -229.68337 -225.82537 3.85800 1.81447 -226.38043 322.16642
|
|
7710.0000 -229.89108 -226.15995 3.73113 1.84096 -225.85230 344.49288
|
|
7715.0000 -230.31388 -226.55483 3.75905 1.82418 -226.18696 331.98235
|
|
7720.0000 -229.72496 -226.09103 3.63393 1.82236 -226.22318 330.80788
|
|
7725.0000 -230.28806 -226.47212 3.81594 1.81394 -226.39099 323.71603
|
|
7730.0000 -230.79628 -226.94748 3.84880 1.80714 -226.52650 320.63039
|
|
7735.0000 -230.24120 -226.60364 3.63757 1.79839 -226.70096 312.74860
|
|
7740.0000 -230.10335 -226.83671 3.26664 1.79426 -226.78329 306.03290
|
|
7745.0000 -229.99599 -226.28104 3.71495 1.81467 -226.37638 326.48788
|
|
7750.0000 -230.25109 -226.49933 3.75176 1.81073 -226.45498 321.44802
|
|
FREEZING PROCESS: loop number 32 T-loop= 302.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 302.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.12854 -0.50823 -0.44080
|
|
force_rgl> df(natom) -3.22744 -1.66916 0.96278
|
|
7755.0000 -230.24880 -227.08706 3.16174 1.77855 -227.09647 296.92980
|
|
7760.0000 -230.24707 -226.84505 3.40202 1.79691 -226.73040 310.46346
|
|
7765.0000 -230.47941 -227.15310 3.32632 1.77817 -227.10398 293.91193
|
|
7770.0000 -230.45904 -227.03745 3.42158 1.77285 -227.21010 289.69514
|
|
7775.0000 -230.19708 -226.95672 3.24036 1.79797 -226.70932 310.25055
|
|
7780.0000 -230.88416 -227.53495 3.34921 1.76043 -227.45772 279.26840
|
|
7785.0000 -230.29951 -226.26804 4.03148 1.79913 -226.68621 310.88409
|
|
7790.0000 -230.51894 -226.78916 3.72978 1.83550 -225.96117 342.45770
|
|
7795.0000 -230.07700 -226.84790 3.22910 1.78237 -227.02032 298.61426
|
|
7800.0000 -230.46977 -226.87939 3.59038 1.77989 -227.06970 295.13221
|
|
7805.0000 -230.13948 -226.84472 3.29475 1.79682 -226.73228 312.98505
|
|
7810.0000 -230.54202 -226.83904 3.70298 1.79836 -226.70159 311.29857
|
|
7815.0000 -230.70282 -226.55340 4.14942 1.79906 -226.68768 312.89612
|
|
7820.0000 -231.04555 -227.02149 4.02406 1.80752 -226.51894 318.87960
|
|
7825.0000 -230.50560 -226.75199 3.75361 1.78847 -226.89869 307.64746
|
|
7830.0000 -230.51682 -227.42398 3.09283 1.79381 -226.79227 307.24499
|
|
7835.0000 -230.40825 -227.31669 3.09156 1.77975 -227.07263 296.08256
|
|
7840.0000 -230.60704 -227.15011 3.45693 1.77519 -227.16336 291.61458
|
|
7845.0000 -230.41928 -226.65915 3.76012 1.77056 -227.25567 288.79290
|
|
7850.0000 -230.85567 -227.66327 3.19240 1.77832 -227.10102 295.03555
|
|
7855.0000 -230.96005 -227.54556 3.41449 1.76845 -227.29789 290.29626
|
|
7860.0000 -230.05793 -226.79811 3.25982 1.78590 -226.94994 300.66740
|
|
7865.0000 -230.60387 -226.80470 3.79917 1.78731 -226.92185 300.35983
|
|
7870.0000 -230.76253 -226.88063 3.88190 1.78545 -226.95892 301.51726
|
|
7875.0000 -230.52660 -227.26162 3.26498 1.79598 -226.74897 310.40801
|
|
7880.0000 -230.58761 -227.02266 3.56495 1.77809 -227.10570 294.91171
|
|
7885.0000 -230.67408 -227.74427 2.92981 1.76597 -227.34730 286.19884
|
|
7890.0000 -230.72764 -227.51296 3.21468 1.75393 -227.58725 276.26127
|
|
7895.0000 -231.02971 -227.83586 3.19385 1.76148 -227.43672 282.46958
|
|
7900.0000 -230.78280 -227.79527 2.98753 1.75271 -227.61156 274.59990
|
|
7905.0000 -230.47010 -227.31806 3.15203 1.75336 -227.59868 276.11169
|
|
7910.0000 -230.46370 -226.59789 3.86581 1.79404 -226.78768 309.79466
|
|
7915.0000 -230.27524 -226.60354 3.67170 1.79486 -226.77144 308.26382
|
|
7920.0000 -230.88676 -226.98978 3.89698 1.79887 -226.69139 311.77746
|
|
7925.0000 -230.17888 -226.77683 3.40205 1.78746 -226.91892 301.42578
|
|
7930.0000 -230.35055 -226.68332 3.66724 1.79032 -226.86178 306.14353
|
|
7935.0000 -230.60757 -227.28713 3.32044 1.77828 -227.10191 293.17197
|
|
7940.0000 -230.40607 -226.94719 3.45888 1.77858 -227.09586 294.81837
|
|
7945.0000 -230.33597 -227.07350 3.26247 1.77927 -227.08210 296.28704
|
|
7950.0000 -231.00642 -228.04073 2.96569 1.75906 -227.48501 283.08248
|
|
7955.0000 -230.83219 -227.53281 3.29938 1.74723 -227.72088 270.62614
|
|
7960.0000 -230.72916 -227.34022 3.38894 1.77759 -227.11559 295.99441
|
|
7965.0000 -230.52227 -226.83196 3.69031 1.77678 -227.13183 299.75684
|
|
7970.0000 -229.88606 -226.42674 3.45933 1.80536 -226.56211 317.23911
|
|
7975.0000 -230.37507 -226.61848 3.75659 1.81072 -226.45529 320.98255
|
|
7980.0000 -230.34748 -226.85795 3.48953 1.79051 -226.85799 305.77906
|
|
7985.0000 -230.89577 -227.26832 3.62744 1.77989 -227.06971 295.85612
|
|
7990.0000 -230.70952 -227.87413 2.83539 1.75680 -227.53006 278.26900
|
|
7995.0000 -230.52900 -227.25385 3.27515 1.75279 -227.61003 276.36829
|
|
8000.0000 -230.22246 -227.27154 2.95092 1.77170 -227.23311 291.39659
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 15 [min], 7.7340985 [s].
|
|
main_MD> Deallocating global variables
|