1869 lines
184 KiB
Plaintext
1869 lines
184 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_49.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 = 49 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: 1650
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main_MD> Size of nv and nvoiz: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> -1.4085214478458475E-002 -1.7188677337863258E-003 -2.9462380055169268E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29985510704039520 0.30856574960280514 0.29721492632793717 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6314128458628044E-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) -2.37283 -3.11312 -1.56937
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force_rgl> df(natom) -0.34903 0.96405 -2.20831
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preparo> THERMALIZATION PROCESS AT 1135.8483973501216
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.15307988123760 4.5796566420901534 -112.73273652332776 5.9029692031686918E-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 33
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FREEZING PROCESS: loop number 1 T-loop= 1119.0000000000000
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main_MD> interactions number 1 at Temperature= 1119.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.34811 1.38756 0.22150
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force_rgl> df(natom) 0.19447 0.23082 -2.71139
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5.0000 -113.63854 -106.91378 6.72476 2.87729 -106.02160 1191.74959
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10.0000 -112.58906 -106.20563 6.38343 2.88404 -105.93120 1169.58343
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15.0000 -113.21911 -105.18068 8.03843 2.93825 -105.20525 1181.77631
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20.0000 -114.42719 -107.29783 7.12935 2.85376 -106.33669 1174.05432
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25.0000 -113.05079 -105.39041 7.66039 2.84905 -106.39969 1170.56535
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30.0000 -114.85730 -106.58192 8.27538 2.85434 -106.32896 1165.20894
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35.0000 -114.58438 -107.53300 7.05138 2.83023 -106.65180 1162.40137
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40.0000 -114.23533 -108.69011 5.54522 2.68949 -108.53639 1001.87855
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45.0000 -114.06573 -105.44303 8.62270 2.71871 -108.14512 1057.26238
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50.0000 -114.34765 -105.29941 9.04824 2.93329 -105.27175 1253.30782
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55.0000 -114.26815 -105.87054 8.39761 2.91000 -105.58355 1215.46540
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60.0000 -113.04903 -106.75093 6.29809 2.85324 -106.34363 1203.42585
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65.0000 -114.86617 -106.88994 7.97623 2.82198 -106.76222 1155.35655
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70.0000 -115.04999 -108.47235 6.57764 2.77010 -107.45687 1102.43876
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75.0000 -115.32967 -108.00564 7.32403 2.76517 -107.52297 1135.24730
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80.0000 -115.49392 -108.59974 6.89418 2.69948 -108.40253 1026.74884
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85.0000 -116.34100 -109.20664 7.13436 2.67488 -108.73197 1037.27958
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90.0000 -115.04736 -108.17009 6.87726 2.68562 -108.58820 1030.99893
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95.0000 -113.02844 -106.74271 6.28573 2.72988 -107.99549 1095.86334
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100.0000 -114.23533 -105.80750 8.42783 2.85808 -106.27877 1228.46440
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105.0000 -113.20423 -107.03473 6.16949 2.76250 -107.55869 1048.04895
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110.0000 -113.62852 -108.84575 4.78276 2.74568 -107.78388 1092.55468
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115.0000 -114.98372 -107.12878 7.85493 2.75056 -107.71854 1066.97675
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120.0000 -113.82399 -106.93167 6.89232 2.76367 -107.54302 1107.01404
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125.0000 -113.25770 -106.40862 6.84907 2.84460 -106.45935 1144.56769
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130.0000 -113.84746 -107.00508 6.84238 2.83651 -106.56766 1169.92002
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135.0000 -113.88624 -107.16058 6.72566 2.83408 -106.60017 1137.41493
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140.0000 -115.35438 -108.75361 6.60077 2.78556 -107.24988 1113.24950
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145.0000 -115.04987 -108.39207 6.65781 2.69552 -108.45565 1037.59187
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150.0000 -115.54662 -108.86431 6.68231 2.70672 -108.30560 1037.28133
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155.0000 -112.28697 -104.61684 7.67013 2.76986 -107.46012 1065.91706
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160.0000 -113.01250 -105.04246 7.97003 2.96476 -104.85028 1247.80336
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165.0000 -113.27624 -105.45816 7.81808 2.94119 -105.16592 1193.11298
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170.0000 -114.54033 -106.82998 7.71035 2.80619 -106.97360 1093.52026
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175.0000 -113.12203 -106.52629 6.59575 2.85322 -106.34386 1153.47714
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180.0000 -114.53153 -107.00138 7.53016 2.87885 -106.00073 1165.03388
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185.0000 -114.77023 -107.89311 6.87712 2.85043 -106.38126 1198.39027
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190.0000 -115.44774 -107.96371 7.48403 2.82444 -106.72930 1113.95050
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195.0000 -114.23414 -106.87534 7.35879 2.74458 -107.79865 1073.38079
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200.0000 -115.26103 -109.46319 5.79784 2.68708 -108.56856 1043.11983
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205.0000 -113.98259 -106.45354 7.52905 2.72520 -108.05819 1075.75234
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210.0000 -113.57009 -106.54180 7.02829 2.92537 -105.37777 1249.15508
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215.0000 -114.83054 -108.03390 6.79663 2.82275 -106.75197 1092.92047
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220.0000 -114.78480 -108.41468 6.37012 2.72199 -108.10111 1065.95077
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225.0000 -115.59943 -108.43716 7.16226 2.67008 -108.79621 1029.45169
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230.0000 -113.88278 -106.34833 7.53445 2.77342 -107.41251 1081.22928
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235.0000 -114.03344 -107.55856 6.47488 2.84592 -106.44166 1122.19563
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240.0000 -114.85838 -105.91919 8.93918 2.83759 -106.55319 1141.33102
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245.0000 -114.85990 -106.45929 8.40062 2.85169 -106.36441 1173.65218
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250.0000 -113.75144 -107.06987 6.68156 2.81870 -106.80620 1175.42692
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FREEZING PROCESS: loop number 2 T-loop= 1094.0000000000000
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main_MD> interactions number 2 at Temperature= 1094.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.43559 3.19373 0.74956
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force_rgl> df(natom) -1.10275 3.77196 -1.57076
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255.0000 -113.96486 -106.98151 6.98335 2.81940 -106.79680 1083.43817
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260.0000 -113.43703 -106.91434 6.52269 2.83559 -106.57999 1133.57703
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265.0000 -114.58555 -108.09341 6.49213 2.78867 -107.20832 1148.58737
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270.0000 -113.93273 -107.52989 6.40284 2.75081 -107.71517 1095.79879
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275.0000 -113.50625 -105.64070 7.86554 2.80506 -106.98873 1133.33227
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280.0000 -114.64976 -107.78450 6.86525 2.78872 -107.20764 1117.17439
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285.0000 -114.84051 -107.39466 7.44585 2.73791 -107.88796 1095.55046
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290.0000 -114.17272 -106.44831 7.72441 2.78794 -107.21802 1071.14041
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295.0000 -110.94250 -103.95651 6.98600 2.91904 -105.46256 1186.69288
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300.0000 -113.25490 -105.89497 7.35993 2.93215 -105.28701 1264.22694
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305.0000 -113.56774 -106.99897 6.56877 2.83060 -106.64676 1127.68720
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310.0000 -112.55270 -103.79210 8.76060 2.89859 -105.73639 1193.40190
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315.0000 -111.92086 -103.91556 8.00530 2.98128 -104.62914 1253.50347
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320.0000 -112.52431 -105.10466 7.41965 2.89500 -105.78446 1146.05663
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325.0000 -111.75298 -105.53876 6.21421 2.89322 -105.80834 1141.74549
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330.0000 -113.45929 -105.62522 7.83407 2.83814 -106.54582 1117.71049
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335.0000 -114.68408 -108.14159 6.54249 2.80336 -107.01149 1146.17568
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340.0000 -116.03778 -109.15936 6.87842 2.63256 -109.29860 988.60100
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345.0000 -114.26099 -108.54327 5.71772 2.68348 -108.61686 1075.80972
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350.0000 -113.43877 -106.57967 6.85910 2.76766 -107.48964 1101.55859
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355.0000 -113.35396 -107.64747 5.70649 2.81580 -106.84496 1124.38060
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360.0000 -114.76201 -106.93808 7.82393 2.74690 -107.76763 1084.79979
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365.0000 -113.26988 -106.40452 6.86537 2.82039 -106.78349 1140.63124
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370.0000 -112.13194 -105.72031 6.41163 2.90778 -105.61333 1195.90630
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|
375.0000 -114.16924 -107.60480 6.56444 2.74763 -107.75778 1114.04483
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380.0000 -114.10833 -107.82928 6.27905 2.76229 -107.56151 1067.80967
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|
385.0000 -114.57947 -106.39650 8.18296 2.81864 -106.80701 1149.62234
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390.0000 -113.61186 -106.01066 7.60120 2.92766 -105.34708 1185.54749
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395.0000 -113.47817 -106.16846 7.30971 2.88336 -105.94034 1188.47982
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400.0000 -114.06657 -108.06198 6.00459 2.81085 -106.91132 1133.01733
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405.0000 -115.40235 -108.11300 7.28936 2.72651 -108.04063 1026.43707
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410.0000 -115.78569 -107.79248 7.99321 2.72792 -108.02169 1069.27004
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415.0000 -114.99476 -107.67055 7.32421 2.76546 -107.51904 1085.60431
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420.0000 -116.75294 -110.58959 6.16335 2.72941 -108.00176 1085.53334
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425.0000 -115.20396 -108.49587 6.70809 2.52888 -110.68698 909.58620
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|
430.0000 -115.84757 -107.88617 7.96141 2.70703 -108.30149 1021.52753
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435.0000 -114.60057 -106.79893 7.80164 2.80185 -107.03175 1110.87585
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440.0000 -114.90499 -105.77903 9.12597 2.79750 -107.09004 1104.75730
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445.0000 -113.70762 -105.83603 7.87160 2.83053 -106.64780 1158.00456
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450.0000 -116.42831 -109.75883 6.66948 2.71917 -108.13886 1056.46122
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455.0000 -113.13493 -107.31819 5.81673 2.65737 -108.96649 1017.12980
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460.0000 -114.31024 -106.79300 7.51725 2.76527 -107.52155 1068.19471
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465.0000 -114.69277 -106.15626 8.53650 2.82957 -106.66058 1141.46075
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470.0000 -114.77154 -108.94163 5.82991 2.70845 -108.28251 1040.81256
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475.0000 -114.67775 -109.09025 5.58750 2.65509 -108.99696 1022.92152
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480.0000 -116.42683 -110.57469 5.85214 2.58531 -109.93133 1012.08221
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485.0000 -115.33553 -108.17157 7.16396 2.63952 -109.20546 1008.43475
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490.0000 -115.52811 -108.98076 6.54735 2.65715 -108.96936 995.89673
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495.0000 -115.07013 -109.16283 5.90730 2.63935 -109.20779 982.47769
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500.0000 -114.16694 -108.82945 5.33749 2.67982 -108.66584 1030.22183
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FREEZING PROCESS: loop number 3 T-loop= 1069.0000000000000
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main_MD> interactions number 3 at Temperature= 1069.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.74891 -2.43578 0.72109
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force_rgl> df(natom) -5.15184 -4.37194 -5.35583
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505.0000 -115.50616 -109.30492 6.20125 2.67371 -108.74767 970.17281
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510.0000 -114.07408 -106.72542 7.34866 2.72808 -108.01966 1101.31748
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515.0000 -113.63829 -106.78428 6.85401 2.86146 -106.23361 1120.40452
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520.0000 -114.36441 -106.88788 7.47653 2.71034 -108.25715 1061.85993
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|
525.0000 -115.03027 -108.02710 7.00317 2.80840 -106.94410 1108.58307
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|
530.0000 -115.96182 -108.41993 7.54189 2.72648 -108.04099 1068.32839
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535.0000 -113.56672 -106.44945 7.11727 2.75854 -107.61174 1107.46768
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|
540.0000 -115.18113 -108.04829 7.13284 2.78454 -107.26363 1089.56121
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|
545.0000 -114.39726 -108.98148 5.41578 2.66978 -108.80021 1001.83367
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|
550.0000 -114.46577 -108.01520 6.45058 2.62626 -109.38307 968.96582
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555.0000 -115.66556 -108.08173 7.58383 2.75473 -107.66275 1108.78506
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|
560.0000 -115.45092 -108.77152 6.67941 2.67135 -108.77928 996.23217
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|
565.0000 -115.25780 -108.10621 7.15160 2.67917 -108.67459 1028.63522
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|
570.0000 -113.88503 -107.28085 6.60417 2.76788 -107.48664 1102.73610
|
|
575.0000 -114.72745 -107.73266 6.99479 2.76506 -107.52440 1076.81836
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|
580.0000 -114.02042 -107.60438 6.41603 2.73393 -107.94121 1039.53198
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|
585.0000 -115.10673 -109.34438 5.76235 2.68480 -108.59914 1029.21611
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|
590.0000 -114.29760 -108.33428 5.96332 2.66572 -108.85467 1003.82765
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|
595.0000 -116.00687 -110.78982 5.21705 2.62792 -109.36073 997.79732
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|
600.0000 -115.66627 -110.28528 5.38099 2.55737 -110.30550 947.17131
|
|
605.0000 -116.32210 -110.52391 5.79819 2.52978 -110.67492 929.90286
|
|
610.0000 -116.44818 -110.34919 6.09899 2.51246 -110.90685 912.06092
|
|
615.0000 -113.70455 -107.27192 6.43262 2.68288 -108.62485 1061.74166
|
|
620.0000 -114.06271 -107.56072 6.50200 2.73236 -107.96235 1075.57333
|
|
625.0000 -115.27544 -109.30846 5.96698 2.68142 -108.64440 1029.09040
|
|
630.0000 -115.74353 -108.72575 7.01778 2.66300 -108.89106 1038.74150
|
|
635.0000 -113.21220 -106.87054 6.34167 2.72784 -108.02286 1035.23370
|
|
640.0000 -112.92372 -107.39630 5.52742 2.81817 -106.81325 1125.12971
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|
645.0000 -113.92580 -107.82152 6.10428 2.77609 -107.37668 1090.63255
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|
650.0000 -114.59554 -107.76645 6.82909 2.75937 -107.60065 1096.47142
|
|
655.0000 -113.95515 -106.16658 7.78857 2.81862 -106.80728 1118.67182
|
|
660.0000 -113.30945 -106.86436 6.44509 2.79244 -107.15785 1095.07828
|
|
665.0000 -113.95198 -107.09616 6.85582 2.78894 -107.20464 1072.74885
|
|
670.0000 -111.78971 -104.63725 7.15246 2.86256 -106.21881 1139.98087
|
|
675.0000 -114.06662 -105.60416 8.46246 2.94183 -105.15737 1208.29300
|
|
680.0000 -113.03238 -107.02789 6.00449 2.81807 -106.81460 1144.87823
|
|
685.0000 -115.83762 -106.65739 9.18023 2.86999 -106.11930 1155.74781
|
|
690.0000 -114.93863 -107.51767 7.42096 2.79880 -107.07268 1134.75587
|
|
695.0000 -114.07207 -105.48601 8.58606 2.86719 -106.15688 1200.19844
|
|
700.0000 -114.69934 -108.11186 6.58748 2.82371 -106.73907 1152.04301
|
|
705.0000 -116.02342 -107.98835 8.03507 2.73874 -107.87686 1123.61667
|
|
710.0000 -115.57477 -109.63087 5.94390 2.65007 -109.06416 1013.89536
|
|
715.0000 -115.12973 -109.09424 6.03549 2.65046 -109.05900 1016.52875
|
|
720.0000 -114.28915 -107.59930 6.68985 2.65760 -108.96342 982.49526
|
|
725.0000 -113.04987 -106.75696 6.29292 2.73249 -107.96054 1045.56761
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|
730.0000 -113.98554 -106.04758 7.93797 2.81595 -106.84294 1165.35133
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|
735.0000 -115.23084 -107.39003 7.84081 2.80495 -106.99028 1104.56098
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|
740.0000 -113.13669 -106.75639 6.38030 2.80862 -106.94117 1115.15631
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|
745.0000 -115.06545 -109.65351 5.41194 2.75750 -107.62570 1032.19041
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|
750.0000 -115.61608 -109.31121 6.30487 2.64174 -109.17573 989.33043
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FREEZING PROCESS: loop number 4 T-loop= 1044.0000000000000
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|
main_MD> interactions number 4 at Temperature= 1044.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -1.95720 1.97088 3.52456
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|
force_rgl> df(natom) 2.64705 1.30985 -1.48025
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|
755.0000 -114.10846 -107.80379 6.30467 2.67865 -108.68148 990.64591
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|
760.0000 -115.47267 -107.95224 7.52043 2.74266 -107.82434 1077.68302
|
|
765.0000 -115.71725 -108.37936 7.33789 2.76448 -107.53222 1146.53387
|
|
770.0000 -113.44083 -106.52049 6.92033 2.78855 -107.20984 1106.04742
|
|
775.0000 -113.84758 -106.81137 7.03621 2.89300 -105.81121 1156.40476
|
|
780.0000 -114.60793 -107.16614 7.44179 2.76975 -107.46156 1091.61421
|
|
785.0000 -114.88014 -107.31396 7.56617 2.79251 -107.15681 1112.71998
|
|
790.0000 -114.44992 -106.35844 8.09148 2.84434 -106.46282 1163.28064
|
|
795.0000 -116.13525 -108.47333 7.66192 2.74350 -107.81316 1098.91757
|
|
800.0000 -114.02793 -107.59156 6.43637 2.74045 -107.85390 1067.28725
|
|
805.0000 -116.40153 -109.65167 6.74987 2.65327 -109.02132 994.22166
|
|
810.0000 -116.68949 -110.51515 6.17433 2.57151 -110.11608 961.87371
|
|
815.0000 -114.37729 -108.11724 6.26005 2.70136 -108.37737 1038.43541
|
|
820.0000 -115.81482 -109.84804 5.96678 2.63650 -109.24588 989.36182
|
|
825.0000 -115.98448 -110.48486 5.49961 2.60802 -109.62731 990.51418
|
|
830.0000 -114.85453 -109.00153 5.85300 2.59797 -109.76179 955.73311
|
|
835.0000 -116.38168 -109.97308 6.40860 2.67900 -108.67680 1047.44897
|
|
840.0000 -115.23179 -109.03346 6.19833 2.61581 -109.52299 1006.06786
|
|
845.0000 -114.83017 -107.82705 7.00312 2.66763 -108.82901 1049.80243
|
|
850.0000 -115.83128 -109.61218 6.21909 2.71194 -108.23576 1051.86418
|
|
855.0000 -114.94022 -108.12298 6.81724 2.70337 -108.35045 1021.58507
|
|
860.0000 -115.48177 -109.04921 6.43256 2.70395 -108.34273 1037.68023
|
|
865.0000 -114.52714 -108.51259 6.01455 2.65681 -108.97389 1002.53405
|
|
870.0000 -114.02183 -107.98739 6.03444 2.71262 -108.22655 1040.46266
|
|
875.0000 -115.43082 -109.55844 5.87238 2.66231 -108.90022 1030.09618
|
|
880.0000 -113.80680 -106.04177 7.76504 2.72415 -108.07225 1043.56375
|
|
885.0000 -114.94360 -108.19317 6.75043 2.75281 -107.68842 1084.90644
|
|
890.0000 -116.01222 -108.28608 7.72615 2.65310 -109.02356 1028.15507
|
|
895.0000 -114.33694 -107.20484 7.13210 2.66331 -108.88685 1046.99283
|
|
900.0000 -114.82064 -106.60200 8.21865 2.81985 -106.79073 1168.34418
|
|
905.0000 -112.48710 -106.79848 5.68862 2.85221 -106.35745 1153.13840
|
|
910.0000 -114.22337 -108.04028 6.18309 2.68742 -108.56406 977.22138
|
|
915.0000 -116.76500 -109.62495 7.14004 2.61903 -109.47988 968.72187
|
|
920.0000 -115.33056 -108.17441 7.15615 2.62729 -109.36925 981.29597
|
|
925.0000 -114.16447 -107.72292 6.44155 2.77645 -107.37189 1075.26227
|
|
930.0000 -115.93834 -108.61345 7.32489 2.74482 -107.79549 1086.06514
|
|
935.0000 -115.50462 -107.90795 7.59667 2.62607 -109.38553 995.16191
|
|
940.0000 -114.84915 -107.61628 7.23287 2.60953 -109.60703 1000.28908
|
|
945.0000 -114.98077 -108.13236 6.84841 2.69907 -108.40810 1048.94909
|
|
950.0000 -116.57115 -110.89198 5.67917 2.60179 -109.71069 981.58915
|
|
955.0000 -115.26969 -108.18445 7.08524 2.62783 -109.36204 1011.73177
|
|
960.0000 -114.10868 -107.03584 7.07284 2.81290 -106.88375 1089.76444
|
|
965.0000 -113.05137 -106.87684 6.17453 2.75872 -107.60937 1109.16381
|
|
970.0000 -116.49663 -108.73870 7.75794 2.78359 -107.27630 1109.06349
|
|
975.0000 -113.67671 -107.81977 5.85694 2.71856 -108.14712 1054.52233
|
|
980.0000 -114.70551 -108.59375 6.11176 2.76553 -107.51807 1089.98495
|
|
985.0000 -114.67172 -108.46478 6.20694 2.66056 -108.92375 980.23876
|
|
990.0000 -116.09860 -108.95811 7.14049 2.63416 -109.27729 976.97360
|
|
995.0000 -114.40351 -107.69907 6.70444 2.76666 -107.50303 1097.42729
|
|
1000.0000 -113.98945 -107.77012 6.21933 2.76186 -107.56731 1085.27355
|
|
FREEZING PROCESS: loop number 5 T-loop= 1019.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1019.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.30452 -1.46661 -0.27709
|
|
force_rgl> df(natom) -1.62446 0.83024 0.41835
|
|
1005.0000 -115.66163 -109.93991 5.72173 2.66138 -108.91271 1011.25271
|
|
1010.0000 -113.95753 -107.81551 6.14202 2.62269 -109.43078 945.72532
|
|
1015.0000 -114.87347 -108.16653 6.70694 2.74220 -107.83050 1079.18904
|
|
1020.0000 -115.65167 -110.51622 5.13545 2.65432 -109.00734 1007.92628
|
|
1025.0000 -116.65694 -110.43813 6.21881 2.54235 -110.50658 905.14305
|
|
1030.0000 -116.32299 -109.64695 6.67604 2.58369 -109.95300 972.91849
|
|
1035.0000 -114.85532 -107.98420 6.87111 2.64580 -109.12137 1023.02584
|
|
1040.0000 -115.37369 -108.47242 6.90127 2.75214 -107.69738 1069.46236
|
|
1045.0000 -115.69230 -109.76707 5.92523 2.64385 -109.14746 1010.96923
|
|
1050.0000 -116.14974 -108.49376 7.65599 2.61017 -109.59847 972.73618
|
|
1055.0000 -114.76756 -108.06472 6.70284 2.64795 -109.09260 996.28618
|
|
1060.0000 -113.87221 -107.07572 6.79649 2.75916 -107.60347 1055.66772
|
|
1065.0000 -115.11828 -106.29829 8.81999 2.84684 -106.42939 1176.44682
|
|
1070.0000 -114.53463 -108.77803 5.75660 2.73887 -107.87510 1042.11133
|
|
1075.0000 -115.10846 -108.40250 6.70596 2.65772 -108.96173 1032.15756
|
|
1080.0000 -113.84330 -107.32385 6.51945 2.73523 -107.92382 1079.44527
|
|
1085.0000 -114.81934 -109.56075 5.25859 2.66273 -108.89470 1028.03349
|
|
1090.0000 -115.45655 -109.40206 6.05449 2.58907 -109.88096 964.94955
|
|
1095.0000 -113.84496 -107.64258 6.20238 2.76778 -107.48795 1073.89664
|
|
1100.0000 -115.60383 -108.09860 7.50524 2.72885 -108.00928 1106.51004
|
|
1105.0000 -116.24367 -108.87550 7.36817 2.58919 -109.87934 978.64868
|
|
1110.0000 -114.89138 -108.81605 6.07534 2.67487 -108.73214 1057.43219
|
|
1115.0000 -115.46843 -109.65262 5.81581 2.62932 -109.34200 990.40427
|
|
1120.0000 -115.60207 -109.53789 6.06418 2.57108 -110.12197 928.98226
|
|
1125.0000 -114.29567 -107.96580 6.32987 2.67754 -108.69638 980.62330
|
|
1130.0000 -113.93781 -107.21082 6.72699 2.73086 -107.98243 1042.98904
|
|
1135.0000 -114.43206 -107.68400 6.74806 2.68870 -108.54694 1026.62455
|
|
1140.0000 -114.53387 -108.58434 5.94953 2.74993 -107.72698 1072.64674
|
|
1145.0000 -115.33765 -109.08178 6.25587 2.69837 -108.41748 1074.58006
|
|
1150.0000 -114.74944 -107.96537 6.78407 2.70900 -108.27512 1069.80686
|
|
1155.0000 -115.59435 -109.70265 5.89170 2.69818 -108.41991 1046.98167
|
|
1160.0000 -116.07369 -109.02387 7.04981 2.63766 -109.23035 978.16470
|
|
1165.0000 -114.92793 -109.95190 4.97603 2.67485 -108.73231 1036.52809
|
|
1170.0000 -114.81094 -107.95772 6.85322 2.60232 -109.70355 1000.89016
|
|
1175.0000 -115.02104 -108.73912 6.28192 2.69301 -108.48925 1038.75152
|
|
1180.0000 -115.63963 -109.56872 6.07090 2.59965 -109.73928 983.70761
|
|
1185.0000 -116.40411 -109.23379 7.17032 2.68791 -108.55747 1058.64510
|
|
1190.0000 -117.57115 -110.56078 7.01038 2.59470 -109.80565 951.06897
|
|
1195.0000 -114.44084 -108.23676 6.20408 2.65743 -108.96563 1016.34440
|
|
1200.0000 -115.62430 -106.76208 8.86222 2.76869 -107.47583 1149.06053
|
|
1205.0000 -113.46395 -106.35532 7.10863 2.80314 -107.01456 1090.22890
|
|
1210.0000 -115.61480 -108.64995 6.96485 2.79852 -107.07631 1141.86133
|
|
1215.0000 -116.16811 -109.65454 6.51357 2.62844 -109.35376 992.79270
|
|
1220.0000 -115.71219 -110.05770 5.65450 2.65495 -108.99883 1017.42374
|
|
1225.0000 -115.39634 -109.11606 6.28027 2.60229 -109.70396 987.56934
|
|
1230.0000 -114.84569 -108.78285 6.06284 2.69182 -108.50514 1013.45408
|
|
1235.0000 -114.73590 -108.68810 6.04780 2.59856 -109.75395 941.01322
|
|
1240.0000 -116.14286 -109.56068 6.58218 2.60122 -109.71826 1008.11824
|
|
1245.0000 -116.07739 -110.27864 5.79875 2.59213 -109.84007 954.20479
|
|
1250.0000 -115.72378 -109.79475 5.92903 2.60224 -109.70465 958.25421
|
|
FREEZING PROCESS: loop number 6 T-loop= 994.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 994.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.09508 0.72732 0.21481
|
|
force_rgl> df(natom) -0.33653 0.54917 2.33271
|
|
1255.0000 -115.31992 -109.52513 5.79478 2.64681 -109.10778 968.33369
|
|
1260.0000 -114.45401 -108.31957 6.13443 2.67831 -108.68600 1028.38684
|
|
1265.0000 -115.50508 -108.39089 7.11419 2.62705 -109.37241 1000.97323
|
|
1270.0000 -114.14124 -107.26573 6.87551 2.74814 -107.75104 1060.23849
|
|
1275.0000 -115.10608 -109.77598 5.33010 2.63049 -109.32641 930.26249
|
|
1280.0000 -115.51111 -108.41403 7.09708 2.63601 -109.25242 1006.58758
|
|
1285.0000 -114.89967 -108.18456 6.71510 2.66874 -108.81418 988.79805
|
|
1290.0000 -114.26435 -108.38623 5.87812 2.74321 -107.81699 1052.95591
|
|
1295.0000 -115.68138 -109.25700 6.42438 2.66786 -108.82600 1000.53282
|
|
1300.0000 -115.92762 -109.18897 6.73865 2.64226 -109.16883 968.03231
|
|
1305.0000 -115.16393 -107.69234 7.47159 2.73833 -107.88230 1062.44192
|
|
1310.0000 -115.76572 -108.44731 7.31841 2.71472 -108.19850 1049.69846
|
|
1315.0000 -114.46535 -108.43309 6.03226 2.70929 -108.27115 1011.70790
|
|
1320.0000 -114.65921 -107.51306 7.14615 2.81634 -106.83780 1109.03494
|
|
1325.0000 -115.15059 -108.50793 6.64266 2.79142 -107.17147 1091.53997
|
|
1330.0000 -115.48773 -108.30335 7.18439 2.71362 -108.21317 1029.15689
|
|
1335.0000 -115.17992 -107.98726 7.19266 2.76115 -107.57681 1082.57857
|
|
1340.0000 -114.82329 -108.28534 6.53795 2.69262 -108.49445 1033.22834
|
|
1345.0000 -115.03636 -108.79751 6.23885 2.67416 -108.74166 1003.00224
|
|
1350.0000 -116.03597 -109.05964 6.97633 2.67067 -108.78837 972.42916
|
|
1355.0000 -116.36206 -109.31902 7.04304 2.62907 -109.34538 944.38064
|
|
1360.0000 -116.43175 -110.77491 5.65684 2.57650 -110.04930 893.06048
|
|
1365.0000 -116.08014 -108.92498 7.15515 2.60866 -109.61875 968.42439
|
|
1370.0000 -116.65642 -108.45426 8.20216 2.63733 -109.23484 990.82108
|
|
1375.0000 -114.44887 -108.16688 6.28199 2.71288 -108.22317 1051.44128
|
|
1380.0000 -114.64988 -108.19014 6.45975 2.73088 -107.98216 1056.65410
|
|
1385.0000 -115.37963 -107.36034 8.01929 2.78576 -107.24720 1108.97651
|
|
1390.0000 -114.88354 -107.98483 6.89871 2.71657 -108.17368 1116.13876
|
|
1395.0000 -113.40104 -107.55912 5.84192 2.74482 -107.79541 1082.80056
|
|
1400.0000 -114.89120 -107.80862 7.08257 2.70083 -108.38443 1036.87623
|
|
1405.0000 -115.23014 -109.08333 6.14681 2.69395 -108.47659 1046.62995
|
|
1410.0000 -116.13775 -109.70866 6.42909 2.58982 -109.87103 956.07392
|
|
1415.0000 -115.35288 -109.92567 5.42722 2.65156 -109.04425 1000.58614
|
|
1420.0000 -116.49386 -109.97847 6.51538 2.58800 -109.89538 915.48742
|
|
1425.0000 -115.58179 -108.62290 6.95889 2.59503 -109.80127 980.78602
|
|
1430.0000 -114.62019 -107.80654 6.81365 2.70647 -108.30891 1043.84948
|
|
1435.0000 -114.16419 -106.76363 7.40055 2.73634 -107.90899 1072.98134
|
|
1440.0000 -115.38534 -108.67149 6.71385 2.72073 -108.11805 1046.91639
|
|
1445.0000 -115.24064 -108.60364 6.63700 2.73566 -107.91803 1068.03559
|
|
1450.0000 -113.58078 -108.42789 5.15289 2.67302 -108.75685 1057.22494
|
|
1455.0000 -115.63873 -108.12618 7.51256 2.69926 -108.40545 1042.02724
|
|
1460.0000 -115.39603 -108.21522 7.18080 2.67500 -108.73037 1011.70618
|
|
1465.0000 -115.53854 -109.43719 6.10135 2.66578 -108.85382 1018.28743
|
|
1470.0000 -116.03364 -110.89406 5.13957 2.49692 -111.11492 903.00504
|
|
1475.0000 -116.66969 -109.66941 7.00028 2.54006 -110.53731 940.58223
|
|
1480.0000 -114.43044 -107.71265 6.71779 2.72336 -108.08274 1085.31298
|
|
1485.0000 -114.43037 -108.73935 5.69102 2.75584 -107.64785 1069.28979
|
|
1490.0000 -114.87962 -109.48685 5.39278 2.68513 -108.59475 999.81111
|
|
1495.0000 -114.45740 -108.52499 5.93241 2.66944 -108.80488 1006.80996
|
|
1500.0000 -116.88002 -111.45367 5.42635 2.61054 -109.59353 950.82124
|
|
FREEZING PROCESS: loop number 7 T-loop= 969.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 969.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.07886 2.07137 -0.82773
|
|
force_rgl> df(natom) -6.25379 -2.95175 2.66010
|
|
1505.0000 -116.42920 -109.43757 6.99163 2.60034 -109.73007 952.13276
|
|
1510.0000 -117.28981 -110.99969 6.29012 2.59886 -109.74998 939.30599
|
|
1515.0000 -117.86673 -110.64127 7.22546 2.53292 -110.63288 921.39029
|
|
1520.0000 -117.86709 -110.52437 7.34272 2.54974 -110.40763 936.58279
|
|
1525.0000 -116.27443 -109.12698 7.14745 2.57466 -110.07396 952.92695
|
|
1530.0000 -115.86504 -109.34172 6.52333 2.55576 -110.32701 905.37801
|
|
1535.0000 -117.40041 -110.20695 7.19346 2.61715 -109.50506 989.55323
|
|
1540.0000 -115.25202 -108.95902 6.29299 2.59277 -109.83146 1006.42508
|
|
1545.0000 -115.76013 -110.49218 5.26795 2.60420 -109.67835 928.56638
|
|
1550.0000 -116.11604 -109.87688 6.23915 2.55611 -110.32241 942.46501
|
|
1555.0000 -113.23072 -107.86578 5.36494 2.71576 -108.18453 1047.39712
|
|
1560.0000 -116.20961 -109.25775 6.95186 2.67097 -108.78438 1025.28869
|
|
1565.0000 -115.12915 -108.64606 6.48309 2.64899 -109.07867 985.59452
|
|
1570.0000 -114.09892 -108.30720 5.79172 2.66623 -108.84779 1002.99193
|
|
1575.0000 -115.82515 -110.05035 5.77480 2.58209 -109.97454 947.72953
|
|
1580.0000 -114.00853 -109.28070 4.72783 2.58860 -109.88737 955.38447
|
|
1585.0000 -116.58619 -110.34612 6.24007 2.57482 -110.07188 939.70630
|
|
1590.0000 -116.40382 -109.38538 7.01844 2.56215 -110.24153 912.51933
|
|
1595.0000 -117.26013 -110.16025 7.09988 2.58708 -109.90765 988.91312
|
|
1600.0000 -114.66624 -108.76663 5.89961 2.58483 -109.93778 988.26321
|
|
1605.0000 -114.67418 -107.82675 6.84743 2.71082 -108.25076 1057.81557
|
|
1610.0000 -116.26589 -110.74350 5.52239 2.62230 -109.43609 993.27995
|
|
1615.0000 -116.30981 -111.04583 5.26397 2.48550 -111.26789 866.82298
|
|
1620.0000 -118.30382 -112.36189 5.94193 2.41946 -112.15223 821.17698
|
|
1625.0000 -116.70279 -111.70621 4.99658 2.45804 -111.63551 865.32814
|
|
1630.0000 -116.44471 -110.06150 6.38321 2.54307 -110.49698 907.47071
|
|
1635.0000 -116.55184 -110.63891 5.91294 2.55030 -110.40017 931.68808
|
|
1640.0000 -114.16786 -108.76071 5.40715 2.63530 -109.26199 1008.79430
|
|
1645.0000 -114.42225 -109.13464 5.28761 2.67828 -108.68639 1010.25525
|
|
1650.0000 -116.44734 -110.03668 6.41066 2.61764 -109.49847 978.74462
|
|
1655.0000 -115.64488 -109.79764 5.84724 2.60340 -109.68911 986.84557
|
|
1660.0000 -114.30518 -109.28525 5.01993 2.61910 -109.47892 985.21552
|
|
1665.0000 -115.39264 -108.95387 6.43877 2.67278 -108.76011 1029.08283
|
|
1670.0000 -117.50645 -110.81069 6.69577 2.60949 -109.60764 1019.87940
|
|
1675.0000 -117.42158 -111.68839 5.73319 2.48154 -111.32087 924.55103
|
|
1680.0000 -116.03393 -110.68348 5.35045 2.49284 -111.16955 885.42037
|
|
1685.0000 -116.72821 -110.16838 6.55983 2.49990 -111.07502 894.20340
|
|
1690.0000 -116.34172 -111.33798 5.00374 2.48137 -111.32313 869.64437
|
|
1695.0000 -117.17063 -112.45634 4.71429 2.43867 -111.89489 869.05277
|
|
1700.0000 -118.47847 -113.04274 5.43573 2.40452 -112.35219 819.95318
|
|
1705.0000 -116.46512 -111.35166 5.11346 2.40422 -112.35630 817.19062
|
|
1710.0000 -118.04791 -111.18835 6.85956 2.45288 -111.70461 864.57025
|
|
1715.0000 -115.61436 -110.33705 5.27731 2.59443 -109.80924 942.11379
|
|
1720.0000 -115.52948 -108.91143 6.61805 2.61735 -109.50239 967.41232
|
|
1725.0000 -114.41758 -107.84844 6.56914 2.66995 -108.79793 1005.73978
|
|
1730.0000 -115.52105 -109.10274 6.41831 2.64149 -109.17913 1011.23753
|
|
1735.0000 -116.91256 -111.51851 5.39404 2.52622 -110.72261 896.47716
|
|
1740.0000 -117.42873 -112.22473 5.20400 2.46969 -111.47959 827.54471
|
|
1745.0000 -117.20515 -111.20672 5.99843 2.48044 -111.33558 886.91238
|
|
1750.0000 -116.51294 -109.59096 6.92198 2.54500 -110.47116 950.51582
|
|
FREEZING PROCESS: loop number 8 T-loop= 944.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 944.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.10509 -0.16682 -0.82027
|
|
force_rgl> df(natom) 11.62157 1.09732 3.65401
|
|
1755.0000 -114.39673 -108.53931 5.85743 2.63191 -109.30736 990.55198
|
|
1760.0000 -115.89202 -108.49276 7.39926 2.66317 -108.88874 1034.33074
|
|
1765.0000 -116.42995 -111.50237 4.92758 2.63482 -109.26836 998.05813
|
|
1770.0000 -116.31511 -110.57939 5.73572 2.51591 -110.86069 891.88296
|
|
1775.0000 -116.40457 -110.12398 6.28059 2.59643 -109.78243 932.53910
|
|
1780.0000 -117.92140 -111.09200 6.82940 2.52236 -110.77435 913.98496
|
|
1785.0000 -114.87423 -108.72992 6.14431 2.59119 -109.85263 958.43562
|
|
1790.0000 -115.20997 -109.53883 5.67114 2.64473 -109.13569 986.59597
|
|
1795.0000 -116.37373 -110.59394 5.77979 2.57545 -110.06344 950.05912
|
|
1800.0000 -116.81579 -110.12642 6.68937 2.62684 -109.37529 989.93387
|
|
1805.0000 -116.96296 -112.08330 4.87966 2.46256 -111.57500 833.52512
|
|
1810.0000 -115.36304 -109.90914 5.45391 2.52649 -110.71904 908.30693
|
|
1815.0000 -115.86448 -110.48284 5.38164 2.50356 -111.02600 846.06499
|
|
1820.0000 -116.65880 -110.83076 5.82804 2.53309 -110.63065 891.77684
|
|
1825.0000 -116.03479 -110.32732 5.70747 2.51422 -110.88329 886.70858
|
|
1830.0000 -116.14703 -109.60449 6.54254 2.60209 -109.70661 945.94140
|
|
1835.0000 -116.41941 -108.72255 7.69687 2.65715 -108.96938 994.67305
|
|
1840.0000 -114.20315 -108.39534 5.80781 2.67413 -108.74203 1002.69360
|
|
1845.0000 -116.08896 -111.18416 4.90480 2.59478 -109.80455 957.16124
|
|
1850.0000 -115.77432 -109.71661 6.05771 2.52370 -110.75640 903.80750
|
|
1855.0000 -116.14936 -109.27021 6.87915 2.62501 -109.39981 984.30986
|
|
1860.0000 -114.92268 -109.59833 5.32435 2.63329 -109.28888 989.54836
|
|
1865.0000 -116.50593 -109.86737 6.63856 2.62215 -109.43805 960.31753
|
|
1870.0000 -116.31949 -109.38446 6.93503 2.63432 -109.27510 993.79263
|
|
1875.0000 -115.14570 -108.71498 6.43072 2.64034 -109.19447 974.63397
|
|
1880.0000 -116.42472 -109.41260 7.01211 2.68597 -108.58353 1021.35927
|
|
1885.0000 -116.27686 -110.06457 6.21229 2.53917 -110.54918 928.50058
|
|
1890.0000 -117.06274 -110.34461 6.71813 2.53203 -110.64476 884.40054
|
|
1895.0000 -115.98996 -110.68181 5.30815 2.55472 -110.34099 971.87043
|
|
1900.0000 -116.59352 -110.47840 6.11512 2.53630 -110.58757 933.25399
|
|
1905.0000 -115.65112 -108.63239 7.01873 2.60959 -109.60626 962.64685
|
|
1910.0000 -115.19970 -109.34433 5.85537 2.68888 -108.54444 1001.97288
|
|
1915.0000 -118.12709 -113.45422 4.67286 2.52528 -110.73517 904.92621
|
|
1920.0000 -115.15402 -109.88673 5.26729 2.44774 -111.77347 816.31392
|
|
1925.0000 -115.54514 -109.47498 6.07016 2.65860 -108.94992 995.70234
|
|
1930.0000 -113.96625 -107.89929 6.06696 2.57020 -110.13364 944.16481
|
|
1935.0000 -115.50329 -110.05506 5.44823 2.68819 -108.55379 1024.55939
|
|
1940.0000 -114.37016 -108.85549 5.51467 2.67471 -108.73430 1009.23090
|
|
1945.0000 -115.98771 -109.18395 6.80376 2.65247 -109.03208 1012.97746
|
|
1950.0000 -114.50683 -108.91961 5.58723 2.64769 -109.09607 1015.14375
|
|
1955.0000 -116.36293 -111.01696 5.34597 2.61084 -109.58953 981.41736
|
|
1960.0000 -116.53078 -110.97165 5.55913 2.45846 -111.62995 885.84420
|
|
1965.0000 -117.38853 -111.85191 5.53661 2.45737 -111.64455 843.15593
|
|
1970.0000 -116.63333 -111.10529 5.52804 2.47348 -111.42884 850.93528
|
|
1975.0000 -116.00183 -110.19851 5.80332 2.51419 -110.88365 897.19012
|
|
1980.0000 -115.54270 -110.50234 5.04036 2.54788 -110.43257 930.59720
|
|
1985.0000 -115.68665 -110.60065 5.08600 2.57466 -110.07402 927.55006
|
|
1990.0000 -115.76707 -109.72390 6.04317 2.59674 -109.77826 950.63222
|
|
1995.0000 -116.99357 -111.08804 5.90553 2.52610 -110.72418 921.19994
|
|
2000.0000 -117.55868 -112.25188 5.30680 2.45762 -111.64121 850.36305
|
|
FREEZING PROCESS: loop number 9 T-loop= 919.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 919.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.74312 1.61225 2.24915
|
|
force_rgl> df(natom) 1.79918 0.72422 -2.47688
|
|
2005.0000 -116.60900 -111.54227 5.06673 2.47927 -111.35125 885.94112
|
|
2010.0000 -117.22365 -110.05076 7.17289 2.52409 -110.75116 927.02156
|
|
2015.0000 -116.73778 -111.62686 5.11093 2.51336 -110.89487 889.51464
|
|
2020.0000 -117.17315 -112.40920 4.76395 2.45078 -111.73274 843.70437
|
|
2025.0000 -115.53895 -109.74516 5.79379 2.47777 -111.37135 864.94449
|
|
2030.0000 -115.15881 -109.58442 5.57440 2.65154 -109.04448 1047.99582
|
|
2035.0000 -115.54766 -109.95751 5.59015 2.62937 -109.34141 980.48172
|
|
2040.0000 -117.55217 -111.18185 6.37032 2.55325 -110.36066 898.78908
|
|
2045.0000 -116.53453 -109.55776 6.97677 2.54607 -110.45682 920.48626
|
|
2050.0000 -116.45223 -111.02040 5.43183 2.54961 -110.40941 919.57792
|
|
2055.0000 -116.47686 -110.88740 5.58946 2.50458 -111.01241 900.32156
|
|
2060.0000 -116.19238 -110.26392 5.92846 2.55428 -110.34683 942.52943
|
|
2065.0000 -116.88382 -110.20820 6.67562 2.59476 -109.80477 943.63899
|
|
2070.0000 -116.33188 -111.54131 4.79057 2.50460 -111.01212 854.95474
|
|
2075.0000 -116.63403 -110.44577 6.18826 2.53750 -110.57159 925.03948
|
|
2080.0000 -115.97169 -110.21804 5.75365 2.59951 -109.74121 986.76430
|
|
2085.0000 -115.05677 -108.81484 6.24193 2.62151 -109.44664 988.20829
|
|
2090.0000 -115.76445 -109.65082 6.11363 2.62693 -109.37403 987.82960
|
|
2095.0000 -116.37471 -110.33001 6.04469 2.64045 -109.19307 991.65696
|
|
2100.0000 -116.37442 -109.82216 6.55226 2.55589 -110.32537 966.82226
|
|
2105.0000 -115.71028 -110.17534 5.53493 2.56407 -110.21578 962.72504
|
|
2110.0000 -115.74378 -109.07320 6.67058 2.62609 -109.38535 997.88922
|
|
2115.0000 -115.70389 -109.27575 6.42814 2.61668 -109.51137 985.05358
|
|
2120.0000 -116.37367 -110.08917 6.28450 2.60192 -109.70891 943.94834
|
|
2125.0000 -117.73747 -112.51909 5.21838 2.48549 -111.26802 869.47289
|
|
2130.0000 -117.92937 -111.59025 6.33913 2.40357 -112.36497 795.50485
|
|
2135.0000 -117.11399 -112.28831 4.82568 2.46312 -111.56749 850.60702
|
|
2140.0000 -118.25362 -112.82214 5.43147 2.38506 -112.61276 839.36739
|
|
2145.0000 -116.70306 -112.37720 4.32587 2.35152 -113.06198 781.66263
|
|
2150.0000 -117.28230 -112.00954 5.27275 2.43396 -111.95808 866.95793
|
|
2155.0000 -117.43578 -111.16395 6.27183 2.47979 -111.34430 870.69657
|
|
2160.0000 -115.39267 -110.42534 4.96733 2.59504 -109.80106 977.01708
|
|
2165.0000 -116.77926 -110.21903 6.56023 2.59206 -109.84094 965.82827
|
|
2170.0000 -116.26895 -110.70652 5.56243 2.57350 -110.08955 954.31914
|
|
2175.0000 -116.70996 -110.67758 6.03238 2.51150 -110.91970 906.38832
|
|
2180.0000 -115.45373 -109.94300 5.51073 2.55068 -110.39504 917.67963
|
|
2185.0000 -117.17577 -111.97158 5.20418 2.52284 -110.76793 896.52105
|
|
2190.0000 -117.75118 -112.31240 5.43878 2.35948 -112.95538 815.76411
|
|
2195.0000 -116.21094 -110.99390 5.21704 2.45811 -111.63468 892.39692
|
|
2200.0000 -114.91511 -109.39145 5.52365 2.55641 -110.31829 932.83600
|
|
2205.0000 -116.98784 -111.32738 5.66046 2.52116 -110.79041 898.85839
|
|
2210.0000 -115.47783 -109.95035 5.52749 2.51479 -110.87563 857.56655
|
|
2215.0000 -116.93654 -111.04718 5.88936 2.52530 -110.73493 861.24349
|
|
2220.0000 -116.56843 -109.57930 6.98913 2.57168 -110.11383 939.32431
|
|
2225.0000 -116.97892 -112.29968 4.67924 2.55048 -110.39775 900.18765
|
|
2230.0000 -117.27137 -112.78436 4.48701 2.42932 -112.02012 821.91004
|
|
2235.0000 -117.49290 -111.70660 5.78630 2.45646 -111.65669 844.37283
|
|
2240.0000 -117.17783 -111.07893 6.09890 2.49401 -111.15389 909.35811
|
|
2245.0000 -117.80509 -112.68449 5.12060 2.43444 -111.95159 855.84415
|
|
2250.0000 -116.92368 -110.94355 5.98013 2.51142 -110.92078 889.93278
|
|
FREEZING PROCESS: loop number 10 T-loop= 894.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 894.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01193 3.41077 2.28909
|
|
force_rgl> df(natom) -3.87929 -0.24824 -0.10010
|
|
2255.0000 -115.73527 -109.80483 5.93044 2.56698 -110.17686 925.37856
|
|
2260.0000 -116.87434 -112.00288 4.87146 2.54977 -110.40719 950.24305
|
|
2265.0000 -117.13185 -111.26355 5.86830 2.46267 -111.57353 847.02775
|
|
2270.0000 -115.87386 -110.26830 5.60556 2.53747 -110.57197 914.67762
|
|
2275.0000 -116.59989 -111.14942 5.45046 2.57535 -110.06471 979.06654
|
|
2280.0000 -116.60218 -110.63016 5.97202 2.50025 -111.07030 864.57840
|
|
2285.0000 -115.61462 -109.43931 6.17531 2.61536 -109.52896 957.51862
|
|
2290.0000 -114.78764 -107.94072 6.84692 2.69179 -108.50547 1024.79820
|
|
2295.0000 -115.12578 -109.96285 5.16293 2.64531 -109.12788 981.57101
|
|
2300.0000 -117.23782 -110.29861 6.93921 2.53918 -110.54905 929.23295
|
|
2305.0000 -116.69229 -111.36618 5.32611 2.49835 -111.09583 900.26647
|
|
2310.0000 -116.32177 -111.26151 5.06026 2.49320 -111.16481 897.71149
|
|
2315.0000 -116.45507 -110.77094 5.68413 2.50436 -111.01533 892.07921
|
|
2320.0000 -117.16610 -110.40601 6.76010 2.53826 -110.56141 926.64594
|
|
2325.0000 -115.93367 -109.90268 6.03099 2.60155 -109.71394 1004.62237
|
|
2330.0000 -117.08332 -110.71148 6.37184 2.53567 -110.59607 958.08328
|
|
2335.0000 -117.20068 -111.74093 5.45976 2.47312 -111.43361 847.98579
|
|
2340.0000 -116.36728 -110.35012 6.01717 2.48479 -111.27741 887.28788
|
|
2345.0000 -115.75937 -109.42939 6.32997 2.54952 -110.41064 929.52249
|
|
2350.0000 -115.21361 -109.75796 5.45566 2.62018 -109.46442 963.32014
|
|
2355.0000 -116.52968 -111.08172 5.44797 2.50710 -110.97865 880.75884
|
|
2360.0000 -116.60422 -110.93568 5.66853 2.50151 -111.05351 862.67734
|
|
2365.0000 -117.00738 -111.32540 5.68198 2.53018 -110.66957 898.05733
|
|
2370.0000 -116.35269 -110.83138 5.52131 2.50481 -111.00933 924.19993
|
|
2375.0000 -115.58998 -109.44826 6.14173 2.63329 -109.28883 978.56266
|
|
2380.0000 -116.18353 -109.98951 6.19402 2.62803 -109.35936 953.03816
|
|
2385.0000 -116.22002 -110.15038 6.06965 2.56613 -110.18823 932.98870
|
|
2390.0000 -116.00474 -109.76728 6.23746 2.58540 -109.93009 971.80547
|
|
2395.0000 -115.91848 -111.01573 4.90275 2.49361 -111.15933 841.77519
|
|
2400.0000 -118.64670 -112.18485 6.46184 2.50139 -111.05508 868.96247
|
|
2405.0000 -116.98922 -111.41617 5.57305 2.43451 -111.95072 821.34236
|
|
2410.0000 -116.43908 -112.08782 4.35126 2.46595 -111.52963 837.74245
|
|
2415.0000 -116.62231 -111.63296 4.98935 2.48017 -111.33921 856.16150
|
|
2420.0000 -116.01846 -109.12082 6.89764 2.53093 -110.65957 930.89243
|
|
2425.0000 -115.22251 -109.32241 5.90010 2.57020 -110.13374 943.09101
|
|
2430.0000 -114.67837 -109.72340 4.95496 2.59326 -109.82495 933.85664
|
|
2435.0000 -115.99868 -110.75223 5.24645 2.56365 -110.22139 959.83304
|
|
2440.0000 -115.27266 -109.23255 6.04011 2.61476 -109.53700 957.43828
|
|
2445.0000 -115.66561 -109.39775 6.26787 2.59876 -109.75126 965.50366
|
|
2450.0000 -116.63780 -111.23171 5.40609 2.55798 -110.29732 952.75946
|
|
2455.0000 -117.40998 -111.58642 5.82356 2.52697 -110.71255 898.23665
|
|
2460.0000 -115.72468 -110.27808 5.44660 2.56358 -110.22237 960.45325
|
|
2465.0000 -118.30609 -112.92615 5.37993 2.41072 -112.26925 811.31232
|
|
2470.0000 -117.02375 -112.28156 4.74219 2.36941 -112.82238 808.17467
|
|
2475.0000 -116.56069 -110.57011 5.99058 2.52014 -110.80405 883.56654
|
|
2480.0000 -115.84572 -110.45796 5.38776 2.47649 -111.38847 899.26461
|
|
2485.0000 -116.72359 -109.97288 6.75070 2.61766 -109.49816 991.53714
|
|
2490.0000 -116.05754 -109.58599 6.47154 2.60125 -109.71796 937.74472
|
|
2495.0000 -117.44792 -111.31514 6.13278 2.56412 -110.21514 947.82384
|
|
2500.0000 -116.20497 -110.05105 6.15392 2.54911 -110.41610 914.78448
|
|
FREEZING PROCESS: loop number 11 T-loop= 869.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 869.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.55578 -1.28555 2.14666
|
|
force_rgl> df(natom) -1.19771 0.45034 1.07573
|
|
2505.0000 -116.86121 -110.69132 6.16989 2.50775 -110.96988 868.72125
|
|
2510.0000 -116.87972 -111.66972 5.21000 2.47792 -111.36935 858.88590
|
|
2515.0000 -118.39974 -112.57501 5.82473 2.43229 -111.98036 843.12084
|
|
2520.0000 -118.17604 -113.90552 4.27052 2.29641 -113.79994 733.54677
|
|
2525.0000 -117.82439 -112.07884 5.74555 2.37933 -112.68949 806.69027
|
|
2530.0000 -118.94680 -113.24552 5.70127 2.35391 -113.02994 791.65691
|
|
2535.0000 -119.32809 -114.71837 4.60972 2.30734 -113.65353 744.48165
|
|
2540.0000 -117.23361 -111.89051 5.34310 2.36405 -112.89413 809.97728
|
|
2545.0000 -117.33818 -111.84868 5.48950 2.44706 -111.78255 857.05618
|
|
2550.0000 -115.94175 -110.59409 5.34767 2.48495 -111.27518 893.14168
|
|
2555.0000 -116.55934 -111.61919 4.94015 2.49299 -111.16752 883.16960
|
|
2560.0000 -118.22353 -112.98563 5.23789 2.38743 -112.58105 821.38771
|
|
2565.0000 -117.98375 -111.64234 6.34141 2.41213 -112.25033 831.05950
|
|
2570.0000 -118.04063 -112.69897 5.34165 2.37188 -112.78933 822.32418
|
|
2575.0000 -116.79996 -110.33961 6.46035 2.47836 -111.36343 857.47228
|
|
2580.0000 -115.79021 -110.50079 5.28942 2.57525 -110.06612 949.30003
|
|
2585.0000 -114.59897 -108.95573 5.64324 2.56386 -110.21853 956.28427
|
|
2590.0000 -114.75802 -108.37798 6.38003 2.71437 -108.20317 1013.80531
|
|
2595.0000 -117.14417 -111.33681 5.80736 2.57629 -110.05219 960.26741
|
|
2600.0000 -115.85291 -110.74193 5.11098 2.48366 -111.29248 876.22720
|
|
2605.0000 -117.01682 -110.73073 6.28609 2.48091 -111.32936 899.52310
|
|
2610.0000 -115.94153 -110.14729 5.79424 2.53446 -110.61223 869.71139
|
|
2615.0000 -115.95663 -110.16608 5.79055 2.61794 -109.49446 952.52102
|
|
2620.0000 -117.74734 -111.80041 5.94693 2.51861 -110.82448 909.11985
|
|
2625.0000 -116.45963 -111.71161 4.74802 2.43024 -112.00778 849.82430
|
|
2630.0000 -116.97475 -110.45955 6.51520 2.53461 -110.61030 925.96600
|
|
2635.0000 -117.76538 -112.55477 5.21062 2.52296 -110.76620 921.47198
|
|
2640.0000 -117.06510 -111.76050 5.30460 2.48846 -111.22828 889.94401
|
|
2645.0000 -116.34942 -110.26712 6.08230 2.51607 -110.85855 887.50769
|
|
2650.0000 -117.19064 -112.58224 4.60840 2.47587 -111.39684 842.64662
|
|
2655.0000 -117.03017 -111.74848 5.28170 2.41527 -112.20823 827.41859
|
|
2660.0000 -117.53737 -111.60898 5.92840 2.49140 -111.18887 901.97223
|
|
2665.0000 -117.84554 -111.92866 5.91688 2.43154 -111.99048 850.27116
|
|
2670.0000 -117.51650 -112.16677 5.34973 2.43011 -112.00952 820.64866
|
|
2675.0000 -115.59368 -110.59057 5.00311 2.50305 -111.03284 895.91316
|
|
2680.0000 -117.07541 -111.50142 5.57399 2.49184 -111.18300 898.22204
|
|
2685.0000 -116.58294 -111.43709 5.14585 2.50341 -111.02809 880.02676
|
|
2690.0000 -117.01619 -110.21354 6.80265 2.53100 -110.65858 929.18202
|
|
2695.0000 -117.04224 -111.80271 5.23952 2.45515 -111.67425 835.22468
|
|
2700.0000 -117.80384 -111.99661 5.80724 2.45293 -111.70405 861.28124
|
|
2705.0000 -117.57492 -112.36891 5.20601 2.39156 -112.52573 827.72134
|
|
2710.0000 -116.48331 -110.83169 5.65162 2.45241 -111.71096 854.02247
|
|
2715.0000 -117.95212 -112.07060 5.88152 2.47353 -111.42817 835.71275
|
|
2720.0000 -116.97730 -111.33325 5.64406 2.46813 -111.50046 920.60695
|
|
2725.0000 -116.09836 -109.45508 6.64329 2.49943 -111.08129 866.19111
|
|
2730.0000 -114.44310 -108.18632 6.25678 2.74718 -107.76387 1053.52125
|
|
2735.0000 -116.77709 -111.11602 5.66107 2.59229 -109.83790 973.98479
|
|
2740.0000 -116.92483 -111.26155 5.66328 2.51153 -110.91931 894.50408
|
|
2745.0000 -117.57353 -111.90918 5.66435 2.48466 -111.27914 887.72809
|
|
2750.0000 -117.36323 -111.82621 5.53702 2.44709 -111.78219 850.01446
|
|
FREEZING PROCESS: loop number 12 T-loop= 844.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 844.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55176 3.28706 1.90084
|
|
force_rgl> df(natom) -0.54378 -1.53772 2.39957
|
|
2755.0000 -117.33074 -110.22232 7.10841 2.47419 -111.41934 867.81295
|
|
2760.0000 -117.06906 -111.40130 5.66776 2.59821 -109.75865 937.62028
|
|
2765.0000 -116.08287 -110.24014 5.84273 2.57676 -110.04579 957.68749
|
|
2770.0000 -117.24937 -111.73245 5.51692 2.50038 -111.06856 883.36802
|
|
2775.0000 -117.22031 -112.52104 4.69927 2.44612 -111.79525 855.37914
|
|
2780.0000 -118.20413 -112.33159 5.87254 2.43043 -112.00530 877.70519
|
|
2785.0000 -117.85442 -112.44112 5.41329 2.42740 -112.04588 846.81865
|
|
2790.0000 -118.26025 -112.78276 5.47749 2.41450 -112.21861 839.27945
|
|
2795.0000 -117.25299 -111.74330 5.50968 2.44486 -111.81211 848.49338
|
|
2800.0000 -117.77933 -112.66289 5.11643 2.41268 -112.24293 832.29611
|
|
2805.0000 -115.59642 -110.84065 4.75577 2.44053 -111.87007 820.89793
|
|
2810.0000 -116.97392 -111.17416 5.79976 2.49786 -111.10233 868.26873
|
|
2815.0000 -117.37251 -112.32717 5.04533 2.42783 -112.04013 817.98727
|
|
2820.0000 -117.92013 -112.68954 5.23059 2.40740 -112.31360 832.68134
|
|
2825.0000 -118.18393 -112.89493 5.28900 2.37899 -112.69409 789.50960
|
|
2830.0000 -117.80276 -112.60420 5.19857 2.42125 -112.12818 836.20614
|
|
2835.0000 -116.57452 -111.49676 5.07776 2.42980 -112.01375 822.34422
|
|
2840.0000 -118.26393 -112.47294 5.79099 2.39338 -112.50145 812.48452
|
|
2845.0000 -116.90107 -112.28325 4.61782 2.40043 -112.40700 815.22754
|
|
2850.0000 -118.67958 -112.54418 6.13540 2.37361 -112.76617 775.26920
|
|
2855.0000 -119.07340 -113.61093 5.46248 2.34158 -113.19508 762.52727
|
|
2860.0000 -117.06989 -111.45752 5.61238 2.40414 -112.35728 839.93140
|
|
2865.0000 -117.88543 -112.14481 5.74062 2.40786 -112.30753 834.18198
|
|
2870.0000 -118.01994 -113.72528 4.29466 2.36829 -112.83736 795.06269
|
|
2875.0000 -117.40207 -112.43997 4.96211 2.35595 -113.00258 790.64089
|
|
2880.0000 -117.41388 -111.76618 5.64770 2.42759 -112.04337 838.74781
|
|
2885.0000 -118.46454 -112.48644 5.97810 2.40928 -112.28846 830.51785
|
|
2890.0000 -117.03440 -113.16171 3.87268 2.36161 -112.92678 757.38676
|
|
2895.0000 -118.90374 -114.51734 4.38639 2.31939 -113.49214 768.43463
|
|
2900.0000 -118.95333 -112.96367 5.98966 2.32669 -113.39437 785.18486
|
|
2905.0000 -117.96663 -113.01509 4.95154 2.35087 -113.07069 782.18346
|
|
2910.0000 -118.21395 -113.20370 5.01026 2.30273 -113.71525 744.84554
|
|
2915.0000 -117.58060 -112.88584 4.69475 2.34061 -113.20808 737.59961
|
|
2920.0000 -117.83879 -112.26616 5.57263 2.40228 -112.38221 817.88281
|
|
2925.0000 -117.62672 -112.38943 5.23729 2.43079 -112.00041 834.82166
|
|
2930.0000 -117.65787 -111.78457 5.87330 2.43232 -111.97991 829.62708
|
|
2935.0000 -118.75232 -114.00303 4.74928 2.33878 -113.23249 737.35093
|
|
2940.0000 -117.50834 -112.38359 5.12475 2.30411 -113.69683 756.25467
|
|
2945.0000 -118.27416 -113.35857 4.91559 2.38397 -112.62734 794.31291
|
|
2950.0000 -117.28832 -112.00310 5.28522 2.39474 -112.48323 790.56418
|
|
2955.0000 -117.79159 -112.14692 5.64467 2.42448 -112.08494 851.74340
|
|
2960.0000 -117.64198 -111.92259 5.71939 2.46576 -111.53225 840.59186
|
|
2965.0000 -117.03837 -112.41921 4.61916 2.38969 -112.55083 796.93120
|
|
2970.0000 -116.76622 -111.85590 4.91033 2.41041 -112.27341 834.55952
|
|
2975.0000 -117.14982 -111.89047 5.25936 2.35752 -112.98155 800.12781
|
|
2980.0000 -118.13790 -112.49268 5.64522 2.44681 -111.78597 858.53417
|
|
2985.0000 -117.67453 -112.84350 4.83103 2.36840 -112.83594 795.38488
|
|
2990.0000 -117.36058 -111.93919 5.42139 2.42849 -112.03120 845.88374
|
|
2995.0000 -115.94299 -110.72800 5.21499 2.48875 -111.22434 899.31655
|
|
3000.0000 -116.11721 -110.02701 6.09021 2.52985 -110.67404 931.45689
|
|
FREEZING PROCESS: loop number 13 T-loop= 819.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 819.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.19714 1.10866 0.35510
|
|
force_rgl> df(natom) -0.23059 -4.12608 2.44537
|
|
3005.0000 -115.93393 -110.14288 5.79106 2.52611 -110.72410 904.77971
|
|
3010.0000 -117.54422 -111.87930 5.66492 2.50480 -111.00946 914.05891
|
|
3015.0000 -118.44704 -112.95954 5.48749 2.35001 -113.08218 760.93927
|
|
3020.0000 -116.81522 -111.73930 5.07592 2.43011 -112.00958 817.49876
|
|
3025.0000 -116.76109 -110.83004 5.93105 2.48763 -111.23935 852.60170
|
|
3030.0000 -117.03899 -112.13693 4.90207 2.45850 -111.62937 821.08999
|
|
3035.0000 -118.53449 -113.19141 5.34308 2.36732 -112.85040 770.79762
|
|
3040.0000 -117.00802 -112.36412 4.64390 2.41836 -112.16695 833.12389
|
|
3045.0000 -117.86829 -112.65868 5.20960 2.41105 -112.26475 786.75157
|
|
3050.0000 -117.65054 -112.58870 5.06184 2.40874 -112.29574 819.08844
|
|
3055.0000 -117.54681 -111.81962 5.72719 2.39833 -112.43512 801.73188
|
|
3060.0000 -115.97418 -110.29739 5.67679 2.49941 -111.08163 893.68702
|
|
3065.0000 -118.24556 -113.32014 4.92542 2.41015 -112.27687 831.95210
|
|
3070.0000 -116.94483 -110.36372 6.58111 2.42681 -112.05380 838.56831
|
|
3075.0000 -117.21788 -112.79124 4.42664 2.40818 -112.30317 821.36117
|
|
3080.0000 -117.02800 -111.87476 5.15324 2.40682 -112.32141 815.64102
|
|
3085.0000 -116.77535 -111.00249 5.77286 2.47502 -111.40820 855.24360
|
|
3090.0000 -116.92264 -111.57774 5.34490 2.46649 -111.52245 869.05512
|
|
3095.0000 -116.08078 -110.47696 5.60382 2.48885 -111.22301 900.50293
|
|
3100.0000 -115.97481 -110.95708 5.01773 2.54045 -110.53206 902.46336
|
|
3105.0000 -117.72727 -112.29913 5.42814 2.43342 -111.96525 816.09647
|
|
3110.0000 -117.31923 -111.99614 5.32308 2.36206 -112.92078 805.79456
|
|
3115.0000 -115.83318 -110.80836 5.02483 2.47625 -111.39177 837.67624
|
|
3120.0000 -118.46518 -113.52501 4.94017 2.41508 -112.21080 789.86924
|
|
3125.0000 -118.79449 -115.37232 3.42218 2.26262 -114.25232 712.87473
|
|
3130.0000 -120.43413 -114.67760 5.75653 2.18592 -115.27936 664.44153
|
|
3135.0000 -118.98183 -113.92769 5.05414 2.26316 -114.24516 713.97203
|
|
3140.0000 -116.65222 -111.57531 5.07691 2.37044 -112.80864 818.61315
|
|
3145.0000 -118.39258 -114.07051 4.32207 2.36182 -112.92395 806.75642
|
|
3150.0000 -118.40445 -113.81553 4.58893 2.32346 -113.43767 777.66204
|
|
3155.0000 -118.46176 -113.26483 5.19693 2.31469 -113.55505 750.43840
|
|
3160.0000 -117.58217 -113.06788 4.51429 2.33930 -113.22550 776.44045
|
|
3165.0000 -118.97654 -113.64253 5.33401 2.32231 -113.45306 738.77762
|
|
3170.0000 -117.93289 -112.06368 5.86921 2.36333 -112.90373 783.43935
|
|
3175.0000 -118.44339 -114.02244 4.42095 2.36743 -112.84886 790.97223
|
|
3180.0000 -118.25542 -112.49248 5.76294 2.33993 -113.21716 779.04891
|
|
3185.0000 -116.99617 -111.61176 5.38441 2.40466 -112.35030 818.31676
|
|
3190.0000 -117.19882 -110.26544 6.93338 2.47519 -111.40586 850.93287
|
|
3195.0000 -117.79297 -113.12371 4.66926 2.43195 -111.98488 869.13029
|
|
3200.0000 -119.22466 -113.96961 5.25506 2.27485 -114.08853 736.58442
|
|
3205.0000 -118.42077 -113.25210 5.16867 2.30168 -113.72935 747.24604
|
|
3210.0000 -116.79032 -111.12999 5.66032 2.49391 -111.15524 906.29164
|
|
3215.0000 -118.04874 -110.20624 7.84250 2.55527 -110.33363 933.05877
|
|
3220.0000 -117.53905 -111.52333 6.01573 2.51632 -110.85522 913.11469
|
|
3225.0000 -117.95577 -112.61950 5.33627 2.43081 -112.00026 876.87167
|
|
3230.0000 -118.46290 -113.63962 4.82328 2.28664 -113.93074 704.96950
|
|
3235.0000 -117.27305 -112.40910 4.86395 2.31221 -113.58830 743.94614
|
|
3240.0000 -117.08746 -111.08788 5.99958 2.44036 -111.87237 850.92215
|
|
3245.0000 -117.39422 -112.21429 5.17992 2.43227 -111.98066 841.05790
|
|
3250.0000 -116.95740 -111.37812 5.57928 2.46610 -111.52758 864.18632
|
|
FREEZING PROCESS: loop number 14 T-loop= 794.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 794.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.12667 1.42577 2.43518
|
|
force_rgl> df(natom) -4.38152 -2.52010 1.81508
|
|
3255.0000 -117.19125 -112.89956 4.29170 2.41200 -112.25207 809.08380
|
|
3260.0000 -117.49236 -112.36307 5.12929 2.37307 -112.77340 774.83249
|
|
3265.0000 -117.18524 -111.94496 5.24027 2.39410 -112.49175 792.39314
|
|
3270.0000 -117.79862 -113.28932 4.50930 2.42733 -112.04682 833.82619
|
|
3275.0000 -118.93948 -113.58683 5.35265 2.29304 -113.84499 724.63714
|
|
3280.0000 -118.84952 -113.21905 5.63046 2.35502 -113.01511 791.14351
|
|
3285.0000 -119.06770 -113.84826 5.21944 2.35751 -112.98174 780.42175
|
|
3290.0000 -118.55189 -112.94978 5.60211 2.30543 -113.67914 756.76957
|
|
3295.0000 -117.56824 -112.62254 4.94570 2.38261 -112.64557 828.50581
|
|
3300.0000 -118.26824 -113.46083 4.80741 2.34725 -113.11905 790.41548
|
|
3305.0000 -117.15154 -112.14365 5.00789 2.38174 -112.65726 772.31245
|
|
3310.0000 -116.68405 -111.81364 4.87041 2.45520 -111.67359 863.43561
|
|
3315.0000 -117.37104 -112.04141 5.32963 2.43428 -111.95367 838.79881
|
|
3320.0000 -117.37547 -112.76455 4.61093 2.37483 -112.74978 792.81543
|
|
3325.0000 -115.58540 -111.64889 3.93650 2.41342 -112.23305 788.49479
|
|
3330.0000 -117.44746 -112.50006 4.94740 2.43126 -111.99417 841.42119
|
|
3335.0000 -116.91846 -112.00275 4.91571 2.39869 -112.43026 798.09572
|
|
3340.0000 -117.56582 -112.65001 4.91581 2.38295 -112.64112 801.64938
|
|
3345.0000 -118.83762 -113.92411 4.91352 2.35563 -113.00695 802.22825
|
|
3350.0000 -118.99183 -113.62590 5.36594 2.29468 -113.82311 756.18703
|
|
3355.0000 -117.59493 -113.11687 4.47806 2.31928 -113.49365 761.57249
|
|
3360.0000 -117.33980 -111.76672 5.57308 2.40633 -112.32800 815.23888
|
|
3365.0000 -117.72502 -112.63558 5.08943 2.38767 -112.57792 821.21470
|
|
3370.0000 -118.00006 -113.70515 4.29491 2.36329 -112.90438 783.26379
|
|
3375.0000 -119.24297 -113.74148 5.50148 2.33008 -113.34896 779.25004
|
|
3380.0000 -117.61234 -113.19451 4.41783 2.36254 -112.91441 793.69948
|
|
3385.0000 -116.50271 -110.87883 5.62388 2.44727 -111.77972 813.43794
|
|
3390.0000 -117.32653 -111.50129 5.82524 2.47893 -111.35589 881.78188
|
|
3395.0000 -117.78334 -112.41460 5.36874 2.41570 -112.20256 845.96294
|
|
3400.0000 -117.75540 -111.99579 5.75961 2.43441 -111.95193 828.84386
|
|
3405.0000 -117.42096 -112.55013 4.87083 2.38928 -112.55626 840.97321
|
|
3410.0000 -118.14054 -112.68602 5.45453 2.34122 -113.19980 806.58934
|
|
3415.0000 -118.45860 -113.16027 5.29833 2.33874 -113.23310 781.29187
|
|
3420.0000 -118.21992 -112.62502 5.59489 2.36863 -112.83276 796.28904
|
|
3425.0000 -118.39328 -113.13864 5.25464 2.35604 -113.00144 801.18875
|
|
3430.0000 -117.79735 -112.29542 5.50193 2.32396 -113.43094 738.30011
|
|
3435.0000 -118.67999 -113.07036 5.60963 2.38788 -112.57501 791.41703
|
|
3440.0000 -117.35455 -112.96457 4.38999 2.37794 -112.70810 819.64232
|
|
3445.0000 -117.73297 -112.36396 5.36901 2.38383 -112.62927 770.33455
|
|
3450.0000 -118.25478 -113.78858 4.46620 2.35486 -113.01715 765.32723
|
|
3455.0000 -118.39179 -113.17537 5.21642 2.32119 -113.46811 738.34943
|
|
3460.0000 -117.21464 -113.65813 3.55651 2.32467 -113.42146 758.19998
|
|
3465.0000 -117.00552 -111.80282 5.20270 2.35870 -112.96584 750.83975
|
|
3470.0000 -118.05119 -112.23025 5.82094 2.40101 -112.39918 825.98110
|
|
3475.0000 -117.77366 -113.66802 4.10563 2.36171 -112.92552 813.45939
|
|
3480.0000 -118.32996 -113.54291 4.78705 2.28932 -113.89477 720.56426
|
|
3485.0000 -117.90476 -112.90798 4.99678 2.32772 -113.38057 748.17044
|
|
3490.0000 -117.99035 -113.31426 4.67609 2.31550 -113.54425 740.05514
|
|
3495.0000 -117.41140 -112.69678 4.71462 2.40583 -112.33473 842.13609
|
|
3500.0000 -117.39300 -112.69881 4.69418 2.39680 -112.45562 860.04068
|
|
FREEZING PROCESS: loop number 15 T-loop= 769.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 769.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.35955 -4.24047 -1.30492
|
|
force_rgl> df(natom) 0.47772 -0.86084 -1.38910
|
|
3505.0000 -117.08694 -112.74975 4.33719 2.37164 -112.79251 801.65539
|
|
3510.0000 -117.63874 -112.58243 5.05631 2.35483 -113.01754 793.15273
|
|
3515.0000 -118.55973 -114.07566 4.48408 2.36759 -112.84678 770.35903
|
|
3520.0000 -118.60329 -113.49239 5.11091 2.28355 -113.97205 742.60344
|
|
3525.0000 -118.16348 -112.74772 5.41576 2.31678 -113.52715 788.43685
|
|
3530.0000 -116.74080 -111.93568 4.80512 2.35110 -113.06758 786.02846
|
|
3535.0000 -119.13598 -114.19566 4.94031 2.38139 -112.66196 803.65752
|
|
3540.0000 -119.09415 -114.81641 4.27774 2.25352 -114.37419 679.48721
|
|
3545.0000 -118.45242 -114.07462 4.37781 2.28736 -113.92110 759.17396
|
|
3550.0000 -117.61770 -113.36512 4.25258 2.32817 -113.37462 776.69014
|
|
3555.0000 -119.12256 -113.62625 5.49632 2.33386 -113.29842 761.92767
|
|
3560.0000 -117.45954 -112.41604 5.04350 2.36273 -112.91178 781.83439
|
|
3565.0000 -118.05064 -113.40765 4.64300 2.37697 -112.72117 787.27632
|
|
3570.0000 -117.93663 -112.93849 4.99814 2.29912 -113.76354 743.84778
|
|
3575.0000 -118.50032 -113.61768 4.88264 2.30968 -113.62222 754.05451
|
|
3580.0000 -118.69319 -113.67099 5.02220 2.36192 -112.92268 785.72768
|
|
3585.0000 -117.99615 -112.97505 5.02109 2.31727 -113.52051 741.34575
|
|
3590.0000 -118.52562 -113.82147 4.70415 2.31102 -113.60426 764.22469
|
|
3595.0000 -117.01620 -112.02731 4.98889 2.38131 -112.66307 818.51712
|
|
3600.0000 -115.95554 -110.82604 5.12950 2.49083 -111.19655 877.71428
|
|
3605.0000 -118.08131 -112.76814 5.31316 2.49755 -111.10652 869.01332
|
|
3610.0000 -118.13946 -113.23516 4.90430 2.38574 -112.60369 793.14859
|
|
3615.0000 -118.21457 -112.99066 5.22391 2.33041 -113.34455 737.62122
|
|
3620.0000 -118.58027 -114.08630 4.49397 2.30101 -113.73833 733.34695
|
|
3625.0000 -118.74493 -114.18063 4.56430 2.29059 -113.87783 737.60534
|
|
3630.0000 -116.38437 -112.01987 4.36450 2.32003 -113.48357 756.95512
|
|
3635.0000 -117.57617 -113.03522 4.54095 2.36518 -112.87907 760.91054
|
|
3640.0000 -118.34444 -113.80685 4.53759 2.32602 -113.40341 749.07442
|
|
3645.0000 -117.66968 -113.70499 3.96469 2.31469 -113.55504 719.70794
|
|
3650.0000 -118.62011 -114.23817 4.38194 2.29554 -113.81147 729.90449
|
|
3655.0000 -119.89869 -114.44792 5.45077 2.30341 -113.70618 752.72491
|
|
3660.0000 -118.66172 -114.43507 4.22665 2.24136 -114.53701 712.69720
|
|
3665.0000 -117.82692 -113.85745 3.96947 2.27150 -114.13344 697.44586
|
|
3670.0000 -117.41089 -112.71964 4.69126 2.35029 -113.07834 770.45300
|
|
3675.0000 -118.46526 -112.80448 5.66077 2.37381 -112.76341 797.98243
|
|
3680.0000 -118.14451 -113.73012 4.41439 2.34268 -113.18033 793.93557
|
|
3685.0000 -118.06343 -113.09073 4.97269 2.32573 -113.40728 763.55656
|
|
3690.0000 -118.27950 -114.18663 4.09286 2.33797 -113.24341 727.35178
|
|
3695.0000 -118.50724 -113.18623 5.32101 2.32657 -113.39604 760.29332
|
|
3700.0000 -118.24308 -113.73493 4.50815 2.30465 -113.68961 726.42393
|
|
3705.0000 -118.36520 -113.56576 4.79944 2.35814 -112.97334 793.92284
|
|
3710.0000 -119.73564 -114.80305 4.93259 2.29290 -113.84692 757.01598
|
|
3715.0000 -118.49144 -114.21493 4.27650 2.20386 -115.03912 664.21011
|
|
3720.0000 -118.12636 -113.00053 5.12583 2.30331 -113.70745 750.94047
|
|
3725.0000 -117.42516 -111.78170 5.64345 2.40838 -112.30060 835.28318
|
|
3730.0000 -118.61864 -112.72810 5.89054 2.42606 -112.06376 863.23243
|
|
3735.0000 -118.12295 -112.55743 5.56552 2.40691 -112.32029 844.81531
|
|
3740.0000 -117.61455 -112.65823 4.95632 2.37418 -112.75849 791.21199
|
|
3745.0000 -118.90842 -113.82566 5.08276 2.36951 -112.82103 805.46915
|
|
3750.0000 -117.77529 -113.31869 4.45660 2.30825 -113.64130 762.13832
|
|
FREEZING PROCESS: loop number 16 T-loop= 744.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 744.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.21209 1.30892 -3.43835
|
|
force_rgl> df(natom) -1.41127 -3.78788 -1.06720
|
|
3755.0000 -117.65495 -113.24432 4.41063 2.34662 -113.12756 779.19526
|
|
3760.0000 -116.90956 -112.46884 4.44072 2.36481 -112.88395 760.20158
|
|
3765.0000 -116.38585 -111.60095 4.78490 2.40872 -112.29604 804.49624
|
|
3770.0000 -117.39162 -112.69732 4.69430 2.42163 -112.12312 793.77614
|
|
3775.0000 -118.98352 -114.09808 4.88544 2.30950 -113.62464 731.17424
|
|
3780.0000 -119.21519 -113.57258 5.64261 2.25502 -114.35413 705.19547
|
|
3785.0000 -117.01184 -112.65909 4.35275 2.35373 -113.03238 766.59474
|
|
3790.0000 -118.03712 -113.80241 4.23471 2.35578 -113.00487 758.46502
|
|
3795.0000 -118.87878 -114.13069 4.74809 2.29108 -113.87131 716.41388
|
|
3800.0000 -117.23462 -112.47618 4.75843 2.28809 -113.91124 694.59006
|
|
3805.0000 -117.02691 -112.91487 4.11205 2.38909 -112.55879 785.36301
|
|
3810.0000 -118.38007 -112.10713 6.27294 2.40838 -112.30055 800.12907
|
|
3815.0000 -118.82424 -114.17788 4.64635 2.35259 -113.04759 798.93845
|
|
3820.0000 -117.77481 -113.52109 4.25372 2.32578 -113.40662 779.63567
|
|
3825.0000 -118.26744 -113.80229 4.46515 2.28149 -113.99973 720.01658
|
|
3830.0000 -117.91996 -113.22275 4.69721 2.30649 -113.66490 765.17818
|
|
3835.0000 -119.63434 -115.06143 4.57291 2.27622 -114.07030 705.94313
|
|
3840.0000 -119.03372 -113.32129 5.71243 2.26428 -114.23010 711.69759
|
|
3845.0000 -119.27387 -114.03691 5.23696 2.27462 -114.09170 688.49039
|
|
3850.0000 -118.79380 -113.94526 4.84854 2.30359 -113.70373 736.45025
|
|
3855.0000 -119.54090 -115.07751 4.46339 2.25711 -114.32611 697.42923
|
|
3860.0000 -118.88942 -114.54769 4.34173 2.19814 -115.11579 672.55609
|
|
3865.0000 -118.41145 -114.05156 4.35989 2.29289 -113.84700 743.47033
|
|
3870.0000 -118.78478 -113.94059 4.84419 2.28294 -113.98027 732.85050
|
|
3875.0000 -119.10442 -114.18878 4.91563 2.24242 -114.52282 675.23494
|
|
3880.0000 -119.26087 -115.50800 3.75287 2.22012 -114.82141 680.45370
|
|
3885.0000 -118.60403 -114.14802 4.45600 2.21452 -114.89649 664.87259
|
|
3890.0000 -118.48773 -113.84865 4.63908 2.27581 -114.07573 724.25394
|
|
3895.0000 -117.16438 -112.97241 4.19197 2.29228 -113.85517 703.82946
|
|
3900.0000 -117.92799 -112.85167 5.07632 2.31412 -113.56279 758.34342
|
|
3905.0000 -117.75460 -113.10313 4.65147 2.36203 -112.92122 800.42241
|
|
3910.0000 -118.16619 -113.44253 4.72366 2.33485 -113.28508 772.62377
|
|
3915.0000 -118.41889 -114.25439 4.16450 2.25724 -114.32437 693.75714
|
|
3920.0000 -118.49682 -113.25041 5.24641 2.30674 -113.66158 749.62858
|
|
3925.0000 -117.79708 -113.86646 3.93062 2.32763 -113.38189 752.59426
|
|
3930.0000 -118.95815 -114.56145 4.39670 2.27140 -114.13477 724.52854
|
|
3935.0000 -119.73840 -114.52152 5.21688 2.24512 -114.48672 694.45639
|
|
3940.0000 -119.72302 -114.31362 5.40940 2.23654 -114.60163 688.94812
|
|
3945.0000 -118.56825 -114.02055 4.54770 2.28013 -114.01783 719.26005
|
|
3950.0000 -117.14498 -112.53316 4.61182 2.28486 -113.95449 717.87408
|
|
3955.0000 -117.04931 -111.43226 5.61705 2.44093 -111.86470 805.77413
|
|
3960.0000 -116.60112 -111.74101 4.86011 2.47582 -111.39753 886.96746
|
|
3965.0000 -116.86575 -112.59702 4.26873 2.39316 -112.50429 788.55906
|
|
3970.0000 -117.85562 -113.53905 4.31656 2.33123 -113.33368 723.01939
|
|
3975.0000 -117.79435 -113.59955 4.19480 2.32518 -113.41460 735.44989
|
|
3980.0000 -119.02398 -114.62387 4.40011 2.28341 -113.97397 700.70326
|
|
3985.0000 -118.12485 -112.19245 5.93240 2.32817 -113.37456 763.95653
|
|
3990.0000 -118.77149 -112.69670 6.07479 2.32844 -113.37100 759.14095
|
|
3995.0000 -118.45059 -112.38680 6.06380 2.38371 -112.63087 824.92572
|
|
4000.0000 -118.57500 -113.12827 5.44673 2.33913 -113.22788 783.08490
|
|
FREEZING PROCESS: loop number 17 T-loop= 719.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 719.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.83810 0.48442 -1.24865
|
|
force_rgl> df(natom) 3.42211 3.73006 -1.11308
|
|
4005.0000 -119.67881 -114.77558 4.90323 2.27903 -114.03266 725.17678
|
|
4010.0000 -119.96032 -115.57772 4.38261 2.20585 -115.01249 667.46800
|
|
4015.0000 -119.45692 -114.55465 4.90227 2.22110 -114.80838 696.83225
|
|
4020.0000 -118.89402 -112.77454 6.11949 2.38084 -112.66928 841.85715
|
|
4025.0000 -118.74837 -113.44350 5.30486 2.38273 -112.64407 795.02183
|
|
4030.0000 -118.72623 -114.24192 4.48431 2.27087 -114.14193 704.45974
|
|
4035.0000 -118.32492 -113.03633 5.28859 2.35380 -113.03144 797.10510
|
|
4040.0000 -119.85543 -115.47626 4.37917 2.21016 -114.95479 713.86179
|
|
4045.0000 -119.07489 -115.36046 3.71443 2.17158 -115.47140 634.32416
|
|
4050.0000 -118.44496 -113.90567 4.53929 2.25588 -114.34266 713.14252
|
|
4055.0000 -119.01740 -114.69356 4.32385 2.25856 -114.30667 732.97022
|
|
4060.0000 -118.01217 -113.82810 4.18407 2.27864 -114.03784 702.71959
|
|
4065.0000 -118.12363 -113.00205 5.12158 2.34187 -113.19111 795.89266
|
|
4070.0000 -118.94706 -114.25047 4.69660 2.34640 -113.13043 782.39432
|
|
4075.0000 -118.61913 -114.91716 3.70197 2.25465 -114.35907 704.14452
|
|
4080.0000 -118.59828 -113.98651 4.61177 2.26073 -114.27765 687.65502
|
|
4085.0000 -119.41852 -114.91179 4.50673 2.21929 -114.83258 658.68144
|
|
4090.0000 -119.28273 -114.81618 4.46655 2.21075 -114.94694 683.21682
|
|
4095.0000 -119.95072 -115.57605 4.37467 2.23938 -114.56353 747.46550
|
|
4100.0000 -118.76175 -114.77876 3.98299 2.23208 -114.66128 682.04621
|
|
4105.0000 -118.44708 -114.03821 4.40887 2.29243 -113.85319 758.09314
|
|
4110.0000 -118.73485 -113.75117 4.98368 2.30806 -113.64391 764.43261
|
|
4115.0000 -118.76800 -114.01015 4.75786 2.26253 -114.25355 689.25372
|
|
4120.0000 -119.01686 -114.93222 4.08464 2.23112 -114.67416 672.91958
|
|
4125.0000 -120.12049 -115.73055 4.38993 2.20925 -114.96696 700.39544
|
|
4130.0000 -120.06586 -115.59097 4.47489 2.16364 -115.57777 663.67345
|
|
4135.0000 -118.22736 -114.22908 3.99828 2.17441 -115.43355 646.43293
|
|
4140.0000 -118.92670 -114.43225 4.49445 2.22281 -114.78544 701.71811
|
|
4145.0000 -118.47802 -113.17865 5.29937 2.27049 -114.14701 741.50210
|
|
4150.0000 -119.01431 -114.43020 4.58411 2.30360 -113.70361 746.19395
|
|
4155.0000 -117.63947 -113.73001 3.90947 2.26371 -114.23781 728.06399
|
|
4160.0000 -118.28071 -113.20208 5.07863 2.34508 -113.14822 786.83620
|
|
4165.0000 -117.99718 -114.09838 3.89879 2.31115 -113.60256 768.07707
|
|
4170.0000 -119.33606 -114.62896 4.70710 2.24186 -114.53039 718.36583
|
|
4175.0000 -119.11696 -115.21178 3.90518 2.21323 -114.91372 678.24585
|
|
4180.0000 -118.79526 -114.88398 3.91128 2.20726 -114.99361 643.30361
|
|
4185.0000 -118.76727 -114.00097 4.76629 2.22076 -114.81284 660.43392
|
|
4190.0000 -118.82753 -113.52552 5.30202 2.29703 -113.79162 730.87517
|
|
4195.0000 -117.85240 -113.72069 4.13171 2.35655 -112.99454 777.97560
|
|
4200.0000 -118.67094 -114.41644 4.25450 2.28512 -113.95111 702.61486
|
|
4205.0000 -118.43165 -113.68078 4.75087 2.28370 -113.97002 730.70996
|
|
4210.0000 -118.22456 -113.89591 4.32865 2.27215 -114.12475 724.24655
|
|
4215.0000 -118.94823 -114.39772 4.55051 2.28591 -113.94047 732.83470
|
|
4220.0000 -118.59994 -114.38955 4.21039 2.22377 -114.77251 691.13697
|
|
4225.0000 -120.40403 -115.23738 5.16665 2.23149 -114.66924 708.94203
|
|
4230.0000 -118.65166 -114.25364 4.39802 2.20045 -115.08480 656.42386
|
|
4235.0000 -119.78128 -115.89757 3.88371 2.27187 -114.12854 721.94374
|
|
4240.0000 -119.16880 -115.11306 4.05574 2.16035 -115.62182 633.89412
|
|
4245.0000 -118.60688 -113.32921 5.27766 2.28122 -114.00330 722.49024
|
|
4250.0000 -119.64633 -114.97109 4.67523 2.27410 -114.09862 711.22975
|
|
FREEZING PROCESS: loop number 18 T-loop= 694.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 694.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.02795 0.90874 -3.98185
|
|
force_rgl> df(natom) 1.93389 -1.45881 -2.47866
|
|
4255.0000 -119.23827 -115.22637 4.01190 2.17583 -115.41457 626.77784
|
|
4260.0000 -119.82073 -115.22321 4.59753 2.20200 -115.06408 673.06941
|
|
4265.0000 -119.77622 -115.72223 4.05398 2.16006 -115.62574 673.39676
|
|
4270.0000 -119.79691 -114.95134 4.84557 2.17727 -115.39519 642.76702
|
|
4275.0000 -118.88379 -114.02881 4.85498 2.25202 -114.39430 731.68605
|
|
4280.0000 -117.67877 -113.30606 4.37271 2.32092 -113.47167 759.55956
|
|
4285.0000 -118.53407 -114.05746 4.47661 2.31055 -113.61052 729.94180
|
|
4290.0000 -119.61182 -116.25923 3.35260 2.19597 -115.14484 662.11963
|
|
4295.0000 -119.46491 -115.04648 4.41843 2.15695 -115.66737 631.23741
|
|
4300.0000 -119.29203 -115.47773 3.81430 2.15890 -115.64121 644.34788
|
|
4305.0000 -119.52415 -115.03688 4.48727 2.20487 -115.02559 663.18813
|
|
4310.0000 -119.72304 -114.85344 4.86960 2.21629 -114.87273 628.14833
|
|
4315.0000 -118.11677 -113.47382 4.64295 2.26315 -114.24524 700.60046
|
|
4320.0000 -118.27808 -114.03756 4.24052 2.25562 -114.34603 671.33842
|
|
4325.0000 -120.43830 -114.99276 5.44554 2.25626 -114.33747 690.56994
|
|
4330.0000 -117.90263 -113.76457 4.13806 2.27494 -114.08731 756.90144
|
|
4335.0000 -118.93183 -114.91623 4.01560 2.24460 -114.49359 694.75852
|
|
4340.0000 -118.06058 -114.13410 3.92649 2.21550 -114.88334 668.17203
|
|
4345.0000 -118.72477 -113.99692 4.72785 2.32106 -113.46978 751.88073
|
|
4350.0000 -119.18271 -113.78967 5.39304 2.29428 -113.82842 712.30745
|
|
4355.0000 -117.75395 -113.19435 4.55960 2.34305 -113.17528 769.45605
|
|
4360.0000 -119.09589 -114.04290 5.05298 2.29089 -113.87378 736.85949
|
|
4365.0000 -120.16761 -115.37912 4.78848 2.21184 -114.93235 645.30592
|
|
4370.0000 -118.84801 -114.79065 4.05736 2.19183 -115.20029 634.68868
|
|
4375.0000 -119.43539 -115.02347 4.41193 2.22227 -114.79263 712.45135
|
|
4380.0000 -119.09940 -114.58578 4.51362 2.20518 -115.02153 672.88986
|
|
4385.0000 -118.33979 -114.15449 4.18530 2.29741 -113.78644 748.12600
|
|
4390.0000 -119.26956 -114.51569 4.75387 2.24084 -114.54395 705.66733
|
|
4395.0000 -119.53479 -114.55473 4.98006 2.24838 -114.44306 740.91806
|
|
4400.0000 -119.32171 -114.80945 4.51226 2.23561 -114.61406 712.61930
|
|
4405.0000 -118.78551 -114.70817 4.07735 2.28014 -114.01775 724.38670
|
|
4410.0000 -118.93796 -114.96702 3.97094 2.22227 -114.79259 670.04329
|
|
4415.0000 -117.95588 -113.59467 4.36121 2.27387 -114.10175 734.57702
|
|
4420.0000 -117.84100 -113.54240 4.29860 2.26500 -114.22045 729.56613
|
|
4425.0000 -118.58503 -113.81998 4.76505 2.29329 -113.84168 700.79725
|
|
4430.0000 -118.58935 -114.02453 4.56482 2.28367 -113.97048 713.26219
|
|
4435.0000 -119.43378 -115.45897 3.97481 2.21389 -114.90491 687.43540
|
|
4440.0000 -119.57729 -116.25819 3.31911 2.13068 -116.01913 625.73450
|
|
4445.0000 -119.91925 -115.29511 4.62414 2.16612 -115.54452 653.54784
|
|
4450.0000 -118.84347 -114.74711 4.09636 2.26055 -114.28005 717.72965
|
|
4455.0000 -119.36865 -114.40649 4.96216 2.19660 -115.13639 660.40723
|
|
4460.0000 -119.12587 -115.04809 4.07777 2.21686 -114.86512 674.16752
|
|
4465.0000 -119.66849 -114.82937 4.83912 2.17619 -115.40968 664.06998
|
|
4470.0000 -119.74796 -115.07315 4.67481 2.16354 -115.57913 647.57300
|
|
4475.0000 -119.63925 -114.97979 4.65946 2.19334 -115.18003 679.14512
|
|
4480.0000 -119.40023 -114.93904 4.46118 2.20867 -114.97481 691.17288
|
|
4485.0000 -119.01894 -114.30614 4.71280 2.25749 -114.32099 711.47018
|
|
4490.0000 -119.34909 -114.57867 4.77042 2.22725 -114.72596 672.87326
|
|
4495.0000 -118.39144 -113.80128 4.59015 2.28891 -113.90032 718.65166
|
|
4500.0000 -119.68923 -115.38164 4.30759 2.25699 -114.32778 728.73686
|
|
FREEZING PROCESS: loop number 19 T-loop= 669.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 669.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.06682 0.34153 -1.57531
|
|
force_rgl> df(natom) -0.07825 1.07591 -0.17395
|
|
4505.0000 -119.78878 -114.36242 5.42636 2.21389 -114.90485 687.47604
|
|
4510.0000 -119.35497 -115.42586 3.92912 2.22283 -114.78520 671.82930
|
|
4515.0000 -120.49655 -116.43287 4.06368 2.11240 -116.26390 613.00154
|
|
4520.0000 -119.56086 -115.58195 3.97891 2.16718 -115.53036 638.84863
|
|
4525.0000 -119.74476 -116.44609 3.29868 2.15876 -115.64313 631.48111
|
|
4530.0000 -119.87167 -115.89422 3.97745 2.12976 -116.03136 606.67857
|
|
4535.0000 -119.24086 -115.47625 3.76462 2.15798 -115.65347 641.57603
|
|
4540.0000 -119.61547 -116.03269 3.58278 2.15969 -115.63065 605.53628
|
|
4545.0000 -119.95385 -116.15025 3.80360 2.08102 -116.68409 572.67703
|
|
4550.0000 -120.21818 -114.77154 5.44664 2.16035 -115.62180 655.58706
|
|
4555.0000 -120.42883 -116.78330 3.64553 2.15199 -115.73367 659.55912
|
|
4560.0000 -120.90375 -117.38425 3.51950 2.07790 -116.72591 598.14295
|
|
4565.0000 -119.57976 -115.87868 3.70108 2.05599 -117.01920 570.88454
|
|
4570.0000 -120.06860 -115.22560 4.84300 2.17247 -115.45948 632.66674
|
|
4575.0000 -120.43972 -116.43863 4.00109 2.15175 -115.73693 642.73465
|
|
4580.0000 -119.76385 -116.40673 3.35712 2.09103 -116.55007 575.29189
|
|
4585.0000 -119.11393 -115.58351 3.53042 2.15896 -115.64035 613.97823
|
|
4590.0000 -119.97312 -115.05615 4.91697 2.15623 -115.67702 601.26096
|
|
4595.0000 -118.74508 -114.59049 4.15459 2.22524 -114.75294 702.92790
|
|
4600.0000 -118.78195 -114.20809 4.57386 2.27474 -114.09007 717.89385
|
|
4605.0000 -118.59694 -114.16646 4.43049 2.31811 -113.50937 769.05216
|
|
4610.0000 -118.31594 -113.42243 4.89351 2.31136 -113.59964 719.05641
|
|
4615.0000 -118.38851 -112.83625 5.55226 2.34139 -113.19761 779.49969
|
|
4620.0000 -119.26993 -115.39150 3.87843 2.27307 -114.11243 710.88329
|
|
4625.0000 -119.20146 -115.09343 4.10803 2.16404 -115.57234 655.26206
|
|
4630.0000 -119.67368 -115.76380 3.90988 2.17024 -115.48931 634.73480
|
|
4635.0000 -119.37419 -115.29066 4.08353 2.18455 -115.29778 650.24144
|
|
4640.0000 -118.86100 -114.78463 4.07637 2.20127 -115.07391 647.19670
|
|
4645.0000 -119.73663 -115.06514 4.67149 2.23989 -114.55672 669.71702
|
|
4650.0000 -118.30717 -113.54080 4.76637 2.29984 -113.75391 738.62980
|
|
4655.0000 -118.02287 -113.80864 4.21423 2.32489 -113.41851 739.11502
|
|
4660.0000 -119.19099 -116.01294 3.17805 2.22170 -114.80026 658.98762
|
|
4665.0000 -121.13836 -117.00868 4.12968 2.07902 -116.71081 575.26697
|
|
4670.0000 -119.88604 -116.46241 3.42363 2.11172 -116.27298 622.45984
|
|
4675.0000 -120.12911 -116.06082 4.06829 2.11796 -116.18948 585.27104
|
|
4680.0000 -119.00551 -115.07769 3.92782 2.15683 -115.66895 630.11084
|
|
4685.0000 -119.60166 -115.27467 4.32699 2.15677 -115.66977 645.77653
|
|
4690.0000 -119.69570 -115.61506 4.08064 2.14112 -115.87926 631.28310
|
|
4695.0000 -119.35680 -115.58158 3.77522 2.16584 -115.54827 669.75084
|
|
4700.0000 -118.40571 -113.74601 4.65970 2.27988 -114.02121 713.80716
|
|
4705.0000 -118.96150 -114.17161 4.78988 2.29879 -113.76798 759.16022
|
|
4710.0000 -118.75183 -114.89854 3.85330 2.26364 -114.23872 685.78967
|
|
4715.0000 -119.46415 -114.73601 4.72814 2.20656 -115.00300 638.25496
|
|
4720.0000 -118.98777 -114.92407 4.06370 2.21159 -114.93563 683.25038
|
|
4725.0000 -119.04673 -114.25792 4.78881 2.23002 -114.68894 678.11266
|
|
4730.0000 -118.53081 -114.35463 4.17618 2.25327 -114.37749 674.70352
|
|
4735.0000 -119.62792 -114.95146 4.67646 2.21467 -114.89440 626.01854
|
|
4740.0000 -118.59442 -113.98594 4.60849 2.25796 -114.31479 688.75353
|
|
4745.0000 -118.16776 -114.71452 3.45324 2.22551 -114.74927 692.17765
|
|
4750.0000 -118.75539 -113.94575 4.80963 2.20101 -115.07730 663.90981
|
|
FREEZING PROCESS: loop number 20 T-loop= 644.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 644.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07678 0.37775 0.21845
|
|
force_rgl> df(natom) -1.75603 -1.10294 2.75400
|
|
4755.0000 -119.43724 -115.74572 3.69152 2.18877 -115.24129 631.22868
|
|
4760.0000 -118.81540 -114.65517 4.16023 2.19535 -115.15312 633.48471
|
|
4765.0000 -118.40713 -114.23090 4.17623 2.25221 -114.39169 724.58657
|
|
4770.0000 -119.25464 -115.36724 3.88740 2.19315 -115.18257 653.86354
|
|
4775.0000 -120.55605 -116.51585 4.04021 2.16431 -115.56883 641.76093
|
|
4780.0000 -119.67462 -115.02672 4.64790 2.14678 -115.80354 637.68674
|
|
4785.0000 -120.42046 -116.88904 3.53142 2.10582 -116.35202 599.80984
|
|
4790.0000 -119.84770 -116.48316 3.36455 2.11399 -116.24263 573.53606
|
|
4795.0000 -119.26865 -115.17905 4.08960 2.13118 -116.01235 595.34795
|
|
4800.0000 -118.63942 -114.42508 4.21434 2.23840 -114.57667 671.20235
|
|
4805.0000 -119.59662 -115.54098 4.05564 2.17626 -115.40877 664.58839
|
|
4810.0000 -118.70635 -114.84195 3.86440 2.16915 -115.50400 642.02926
|
|
4815.0000 -119.63726 -116.30015 3.33711 2.14053 -115.88719 599.14940
|
|
4820.0000 -119.38329 -115.84560 3.53768 2.15274 -115.72364 615.84973
|
|
4825.0000 -120.42420 -116.71103 3.71318 2.11332 -116.25156 599.45294
|
|
4830.0000 -119.76546 -116.30036 3.46510 2.08956 -116.56968 583.98153
|
|
4835.0000 -119.47431 -115.01793 4.45638 2.14336 -115.84924 625.76059
|
|
4840.0000 -119.65462 -115.08726 4.56737 2.17208 -115.46477 648.49018
|
|
4845.0000 -119.44739 -115.66629 3.78110 2.16984 -115.49477 629.60597
|
|
4850.0000 -119.41138 -115.34619 4.06519 2.21203 -114.92981 685.27522
|
|
4855.0000 -118.86313 -114.97180 3.89133 2.14405 -115.84008 616.43368
|
|
4860.0000 -120.17889 -115.82079 4.35810 2.21762 -114.85496 648.34794
|
|
4865.0000 -119.47340 -115.92935 3.54405 2.10012 -116.42827 574.83243
|
|
4870.0000 -119.40725 -114.63193 4.77532 2.14009 -115.89305 618.30367
|
|
4875.0000 -119.38352 -115.56445 3.81907 2.17475 -115.42897 624.87737
|
|
4880.0000 -119.39567 -114.88571 4.50996 2.11619 -116.21311 610.82940
|
|
4885.0000 -120.01098 -115.85253 4.15846 2.17784 -115.38762 676.04971
|
|
4890.0000 -120.11127 -115.78885 4.32243 2.16741 -115.52729 649.45791
|
|
4895.0000 -119.81066 -115.80131 4.00935 2.14424 -115.83754 639.85215
|
|
4900.0000 -119.65951 -115.79633 3.86318 2.19040 -115.21941 681.20175
|
|
4905.0000 -119.10079 -115.42079 3.68000 2.13376 -115.97788 634.40174
|
|
4910.0000 -119.07499 -114.60577 4.46922 2.16996 -115.49316 651.64703
|
|
4915.0000 -119.24779 -115.20679 4.04101 2.16335 -115.58167 626.60768
|
|
4920.0000 -119.41846 -115.01739 4.40107 2.18134 -115.34073 628.65242
|
|
4925.0000 -119.02783 -115.21098 3.81685 2.16985 -115.49453 644.21172
|
|
4930.0000 -119.15913 -115.98631 3.17281 2.16074 -115.61657 620.65644
|
|
4935.0000 -120.96526 -117.43222 3.53304 2.07151 -116.81140 552.17319
|
|
4940.0000 -119.86636 -116.86037 3.00599 2.08567 -116.62182 559.37471
|
|
4945.0000 -119.13600 -115.54051 3.59549 2.10489 -116.36440 579.69102
|
|
4950.0000 -118.83884 -115.52915 3.30969 2.15222 -115.73066 644.79991
|
|
4955.0000 -119.16782 -114.66131 4.50651 2.18551 -115.28492 662.33571
|
|
4960.0000 -119.12105 -114.01134 5.10971 2.26089 -114.27554 712.73836
|
|
4965.0000 -119.64374 -114.98204 4.66170 2.23565 -114.61342 674.65947
|
|
4970.0000 -120.73051 -116.85912 3.87138 2.13614 -115.94603 604.18948
|
|
4975.0000 -119.59223 -115.61998 3.97224 2.13420 -115.97193 636.54886
|
|
4980.0000 -118.54330 -115.24275 3.30055 2.13930 -115.90364 600.55797
|
|
4985.0000 -118.59299 -114.02793 4.56506 2.22382 -114.77191 659.40935
|
|
4990.0000 -119.34209 -114.33835 5.00373 2.31792 -113.51183 761.33199
|
|
4995.0000 -118.81456 -113.25442 5.56014 2.29814 -113.77674 721.37324
|
|
5000.0000 -119.86555 -114.90624 4.95931 2.22742 -114.72372 686.92413
|
|
FREEZING PROCESS: loop number 21 T-loop= 619.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 619.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.54925 1.04892 -1.02493
|
|
force_rgl> df(natom) -3.92728 0.71086 -5.48933
|
|
5005.0000 -119.11987 -115.86666 3.25321 2.17712 -115.39727 638.48065
|
|
5010.0000 -120.89633 -116.83136 4.06497 2.09223 -116.53398 583.34870
|
|
5015.0000 -119.70669 -116.00165 3.70503 2.07673 -116.74155 576.76390
|
|
5020.0000 -120.04975 -115.70405 4.34570 2.14997 -115.76074 630.72527
|
|
5025.0000 -119.84790 -115.53858 4.30932 2.16500 -115.55950 639.33674
|
|
5030.0000 -119.94893 -116.41395 3.53498 2.15325 -115.71691 627.10225
|
|
5035.0000 -120.55817 -116.70073 3.85744 2.07975 -116.70113 600.69178
|
|
5040.0000 -120.02433 -116.41548 3.60885 2.05243 -117.06686 561.02049
|
|
5045.0000 -120.16247 -116.73261 3.42986 2.03295 -117.32769 541.39081
|
|
5050.0000 -119.19313 -115.99255 3.20058 2.09555 -116.48951 553.80827
|
|
5055.0000 -120.87158 -116.25959 4.61199 2.13462 -115.96636 601.60276
|
|
5060.0000 -118.18468 -113.45446 4.73022 2.20020 -115.08814 665.83087
|
|
5065.0000 -118.95486 -114.68812 4.26674 2.25074 -114.41137 716.45734
|
|
5070.0000 -118.38729 -115.13784 3.24945 2.21412 -114.90174 649.10295
|
|
5075.0000 -119.97169 -115.79425 4.17744 2.13731 -115.93035 627.76545
|
|
5080.0000 -119.43697 -115.50718 3.92978 2.17124 -115.47600 666.48013
|
|
5085.0000 -120.07130 -115.16513 4.90617 2.17569 -115.41644 649.22727
|
|
5090.0000 -119.64730 -116.84676 2.80054 2.13571 -115.95179 601.57758
|
|
5095.0000 -120.52882 -116.73044 3.79838 2.09939 -116.43810 582.36121
|
|
5100.0000 -121.15457 -117.78798 3.36658 2.05709 -117.00447 561.48710
|
|
5105.0000 -120.45354 -117.13486 3.31867 2.02451 -117.44079 524.70625
|
|
5110.0000 -120.20375 -116.72139 3.48236 2.06938 -116.83998 582.94248
|
|
5115.0000 -119.79376 -115.26968 4.52409 2.13310 -115.98669 649.85517
|
|
5120.0000 -119.96314 -116.25469 3.70845 2.13078 -116.01777 614.59200
|
|
5125.0000 -118.78657 -115.32363 3.46295 2.15497 -115.69381 621.40120
|
|
5130.0000 -119.18330 -115.43428 3.74902 2.17311 -115.45087 646.63371
|
|
5135.0000 -119.61013 -115.35952 4.25061 2.15798 -115.65352 656.87901
|
|
5140.0000 -119.31088 -114.61603 4.69484 2.19979 -115.09371 648.73294
|
|
5145.0000 -120.58309 -116.08067 4.50242 2.12311 -116.12048 610.91113
|
|
5150.0000 -121.22750 -117.67163 3.55587 2.08941 -116.57165 585.91878
|
|
5155.0000 -120.34653 -116.78858 3.55794 2.03770 -117.26411 538.56172
|
|
5160.0000 -119.62845 -116.24129 3.38716 2.10538 -116.35788 585.92004
|
|
5165.0000 -119.51944 -115.14096 4.37849 2.18656 -115.27079 645.25434
|
|
5170.0000 -119.43993 -115.91482 3.52510 2.18632 -115.27399 657.38736
|
|
5175.0000 -120.33580 -116.58819 3.74761 2.10341 -116.38430 582.14919
|
|
5180.0000 -120.42073 -116.65779 3.76293 2.10419 -116.37382 590.98546
|
|
5185.0000 -119.87564 -115.95156 3.92409 2.10955 -116.30204 616.10110
|
|
5190.0000 -118.97147 -114.37334 4.59813 2.23595 -114.60942 705.23133
|
|
5195.0000 -119.58645 -115.02882 4.55763 2.22455 -114.76213 710.97960
|
|
5200.0000 -119.26110 -115.74043 3.52068 2.16542 -115.55396 639.34285
|
|
5205.0000 -119.86971 -114.81810 5.05162 2.17924 -115.36885 625.83745
|
|
5210.0000 -120.03001 -116.00050 4.02951 2.14714 -115.79866 616.41784
|
|
5215.0000 -119.26613 -115.96479 3.30134 2.10605 -116.34884 572.50833
|
|
5220.0000 -119.45269 -115.43090 4.02179 2.17335 -115.44767 636.40966
|
|
5225.0000 -118.48746 -114.54159 3.94587 2.20069 -115.08158 659.70542
|
|
5230.0000 -120.40144 -116.66131 3.74013 2.16867 -115.51032 600.58044
|
|
5235.0000 -120.88746 -117.17983 3.70763 2.07967 -116.70214 580.30467
|
|
5240.0000 -120.26358 -116.54493 3.71865 2.06059 -116.95761 571.01926
|
|
5245.0000 -119.22745 -115.83254 3.39491 2.13047 -116.02189 631.81456
|
|
5250.0000 -119.84610 -116.61902 3.22708 2.12657 -116.07409 632.79887
|
|
FREEZING PROCESS: loop number 22 T-loop= 594.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 594.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.87599 -1.79607 0.39943
|
|
force_rgl> df(natom) 3.07582 -1.49769 2.69015
|
|
5255.0000 -120.61625 -117.01440 3.60185 2.06219 -116.93627 574.16652
|
|
5260.0000 -120.30638 -116.58992 3.71647 2.06316 -116.92326 556.39183
|
|
5265.0000 -120.15864 -117.19770 2.96094 2.05701 -117.00555 562.13345
|
|
5270.0000 -120.27227 -116.81296 3.45932 2.06573 -116.88883 555.00438
|
|
5275.0000 -119.87844 -115.76109 4.11735 2.12573 -116.08541 586.83400
|
|
5280.0000 -119.96505 -115.95505 4.01000 2.14405 -115.84012 615.17661
|
|
5285.0000 -120.14284 -116.05589 4.08695 2.13743 -115.92877 624.20226
|
|
5290.0000 -121.50082 -117.97276 3.52805 2.06320 -116.92264 569.42881
|
|
5295.0000 -121.07670 -117.07126 4.00543 2.00520 -117.69935 521.76031
|
|
5300.0000 -120.81201 -115.80955 5.00246 2.10578 -116.35256 633.35761
|
|
5305.0000 -120.10598 -116.22785 3.87814 2.13186 -116.00334 635.91243
|
|
5310.0000 -120.47591 -116.75564 3.72027 2.10783 -116.32511 599.60301
|
|
5315.0000 -120.45358 -117.06730 3.38628 2.07951 -116.70426 565.08902
|
|
5320.0000 -119.76577 -115.34326 4.42251 2.14359 -115.84625 626.17499
|
|
5325.0000 -119.03107 -115.52206 3.50901 2.20089 -115.07899 656.38203
|
|
5330.0000 -120.48599 -117.14663 3.33936 2.10775 -116.32620 603.45985
|
|
5335.0000 -120.37531 -116.63604 3.73927 2.05745 -116.99962 536.67700
|
|
5340.0000 -119.76708 -116.01150 3.75558 2.09139 -116.54522 580.68165
|
|
5345.0000 -120.11806 -116.21549 3.90257 2.13927 -115.90406 645.49030
|
|
5350.0000 -119.21700 -115.07659 4.14042 2.15596 -115.68054 640.27960
|
|
5355.0000 -119.56083 -115.56635 3.99448 2.15302 -115.71998 617.85601
|
|
5360.0000 -119.90399 -116.35222 3.55177 2.12235 -116.13063 583.42305
|
|
5365.0000 -119.69503 -115.90814 3.78689 2.13519 -115.95872 574.48519
|
|
5370.0000 -120.71215 -116.63770 4.07445 2.12273 -116.12551 587.60597
|
|
5375.0000 -120.06166 -116.88541 3.17625 2.10177 -116.40621 581.26142
|
|
5380.0000 -120.31800 -115.97840 4.33960 2.10363 -116.38131 605.38107
|
|
5385.0000 -120.54877 -116.95217 3.59660 2.10835 -116.31811 609.71397
|
|
5390.0000 -120.21405 -116.67350 3.54055 2.07245 -116.79883 568.50409
|
|
5395.0000 -120.11704 -116.27904 3.83800 2.07083 -116.82047 573.63506
|
|
5400.0000 -120.28523 -116.64743 3.63779 2.08893 -116.57811 588.11078
|
|
5405.0000 -120.65689 -116.13457 4.52231 2.10288 -116.39140 587.30439
|
|
5410.0000 -120.04349 -115.86929 4.17420 2.13451 -115.96783 633.22241
|
|
5415.0000 -120.01968 -116.59060 3.42908 2.10854 -116.31560 591.29968
|
|
5420.0000 -120.60336 -116.50872 4.09464 2.06955 -116.83759 542.58190
|
|
5425.0000 -119.57050 -115.59956 3.97094 2.09770 -116.46073 574.10353
|
|
5430.0000 -119.14776 -115.39030 3.75745 2.16967 -115.49705 620.67764
|
|
5435.0000 -120.79543 -117.26956 3.52587 2.10232 -116.39889 589.16219
|
|
5440.0000 -120.66110 -117.85035 2.81075 1.99227 -117.87246 522.37365
|
|
5445.0000 -121.37954 -117.91750 3.46204 1.99293 -117.86359 536.58632
|
|
5450.0000 -121.16176 -117.58443 3.57733 2.00835 -117.65719 542.02112
|
|
5455.0000 -120.95655 -117.32369 3.63286 2.01931 -117.51042 537.60261
|
|
5460.0000 -120.64229 -117.33333 3.30896 2.00409 -117.71425 519.53582
|
|
5465.0000 -120.17657 -116.32159 3.85498 2.08582 -116.61976 572.80153
|
|
5470.0000 -120.80198 -117.07828 3.72370 2.08036 -116.69292 568.25331
|
|
5475.0000 -120.74177 -117.09512 3.64665 2.05550 -117.02583 557.59881
|
|
5480.0000 -120.40027 -117.28899 3.11129 2.06290 -116.92674 561.83005
|
|
5485.0000 -120.15455 -116.38265 3.77190 2.05504 -117.03196 559.32370
|
|
5490.0000 -120.01546 -116.30083 3.71463 2.11330 -116.25183 564.36766
|
|
5495.0000 -118.90577 -115.45178 3.45399 2.16494 -115.56030 593.06221
|
|
5500.0000 -120.22617 -115.42469 4.80148 2.16870 -115.50996 636.37845
|
|
FREEZING PROCESS: loop number 23 T-loop= 569.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 569.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.53262 2.73088 2.79860
|
|
force_rgl> df(natom) -0.44688 -1.31624 -4.17368
|
|
5505.0000 -119.65083 -115.52463 4.12620 2.16870 -115.50992 651.23894
|
|
5510.0000 -120.32086 -115.42929 4.89157 2.18202 -115.33168 674.70769
|
|
5515.0000 -119.67680 -115.86171 3.81508 2.14364 -115.84551 637.12124
|
|
5520.0000 -120.43208 -116.62240 3.80968 2.12065 -116.15339 619.37395
|
|
5525.0000 -119.92600 -115.43531 4.49069 2.13084 -116.01692 624.21161
|
|
5530.0000 -119.53101 -116.08456 3.44645 2.11067 -116.28703 575.26067
|
|
5535.0000 -119.79041 -115.70362 4.08679 2.13948 -115.90126 601.74625
|
|
5540.0000 -119.52959 -115.86794 3.66165 2.11255 -116.26180 612.26908
|
|
5545.0000 -120.20687 -116.07168 4.13518 2.11646 -116.20945 610.02267
|
|
5550.0000 -120.51718 -116.59343 3.92375 2.10518 -116.36050 580.92216
|
|
5555.0000 -121.31037 -117.93597 3.37440 2.03363 -117.31865 548.28417
|
|
5560.0000 -120.75698 -117.06274 3.69424 2.02823 -117.39095 559.96305
|
|
5565.0000 -121.00854 -116.54776 4.46078 2.03167 -117.34489 557.24439
|
|
5570.0000 -120.70786 -116.71871 3.98915 2.08117 -116.68200 580.72469
|
|
5575.0000 -120.66697 -116.47894 4.18803 2.09619 -116.48088 582.89554
|
|
5580.0000 -119.72818 -116.58146 3.14672 2.07850 -116.71781 587.51115
|
|
5585.0000 -120.18689 -116.12230 4.06459 2.09140 -116.54511 574.12026
|
|
5590.0000 -119.25708 -114.69835 4.55873 2.15461 -115.69864 645.97451
|
|
5595.0000 -120.54060 -116.88435 3.65626 2.13329 -115.98416 625.13183
|
|
5600.0000 -120.67133 -117.27580 3.39552 2.05909 -116.97772 562.85315
|
|
5605.0000 -120.70650 -117.26800 3.43850 2.02830 -117.39001 512.34741
|
|
5610.0000 -119.69469 -116.13850 3.55619 2.07436 -116.77329 566.29878
|
|
5615.0000 -120.67630 -116.34028 4.33602 2.12940 -116.03623 599.05814
|
|
5620.0000 -119.37748 -115.27277 4.10471 2.11118 -116.28016 594.57528
|
|
5625.0000 -120.33847 -116.32576 4.01271 2.15243 -115.72781 608.19674
|
|
5630.0000 -120.69190 -117.19305 3.49885 2.08103 -116.68398 555.85847
|
|
5635.0000 -120.87461 -117.36405 3.51056 2.05597 -117.01954 558.45243
|
|
5640.0000 -120.80447 -116.85391 3.95056 2.09117 -116.54822 601.38919
|
|
5645.0000 -120.89899 -117.22462 3.67437 2.06310 -116.92397 582.49976
|
|
5650.0000 -120.10381 -116.38724 3.71657 2.11388 -116.24409 605.52544
|
|
5655.0000 -120.80313 -117.07028 3.73285 2.13312 -115.98647 606.22141
|
|
5660.0000 -120.01294 -115.39508 4.61785 2.12168 -116.13956 605.74508
|
|
5665.0000 -119.98261 -115.93750 4.04511 2.15015 -115.75836 635.77597
|
|
5670.0000 -119.88004 -116.24082 3.63922 2.13004 -116.02766 591.23431
|
|
5675.0000 -119.36642 -115.78344 3.58298 2.10662 -116.34120 592.85005
|
|
5680.0000 -119.50308 -116.21169 3.29139 2.14371 -115.84459 609.12581
|
|
5685.0000 -119.49432 -115.54479 3.94953 2.14910 -115.77249 627.90012
|
|
5690.0000 -119.85758 -116.43531 3.42227 2.14282 -115.85653 633.21801
|
|
5695.0000 -120.24828 -117.09724 3.15104 2.09139 -116.54522 581.39381
|
|
5700.0000 -120.86477 -117.55456 3.31021 2.06280 -116.92807 567.30962
|
|
5705.0000 -119.37130 -115.78194 3.58936 2.08208 -116.66980 568.61046
|
|
5710.0000 -120.07396 -116.65302 3.42094 2.15111 -115.74552 616.65400
|
|
5715.0000 -120.54182 -116.93384 3.60798 2.05501 -117.03241 533.79304
|
|
5720.0000 -120.62735 -117.48937 3.13798 2.04440 -117.17443 533.41959
|
|
5725.0000 -120.87311 -117.51590 3.35721 2.01674 -117.54474 529.94453
|
|
5730.0000 -120.98012 -118.01294 2.96718 2.00538 -117.69688 500.91146
|
|
5735.0000 -121.36734 -117.71872 3.64862 1.99194 -117.87694 489.41088
|
|
5740.0000 -119.93530 -115.72373 4.21157 2.05864 -116.98378 557.14038
|
|
5745.0000 -119.92821 -115.69439 4.23382 2.18153 -115.33818 628.85745
|
|
5750.0000 -119.76182 -116.12790 3.63392 2.15966 -115.63106 619.44553
|
|
FREEZING PROCESS: loop number 24 T-loop= 544.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 544.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.54968 -2.09838 2.29432
|
|
force_rgl> df(natom) 0.17374 -0.87422 2.66227
|
|
5755.0000 -120.26650 -117.27347 2.99303 2.08166 -116.67550 553.42904
|
|
5760.0000 -120.45880 -116.96494 3.49385 2.07587 -116.75304 554.29052
|
|
5765.0000 -120.92187 -116.88745 4.03442 2.03794 -117.26093 539.50069
|
|
5770.0000 -119.78736 -116.64185 3.14551 2.09970 -116.43397 595.15659
|
|
5775.0000 -120.81797 -117.66084 3.15713 2.07241 -116.79940 579.82469
|
|
5780.0000 -120.31208 -115.83503 4.47706 2.05797 -116.99275 568.95095
|
|
5785.0000 -119.71894 -116.05671 3.66223 2.14009 -115.89310 646.32928
|
|
5790.0000 -120.47615 -116.77452 3.70163 2.06758 -116.86404 551.78238
|
|
5795.0000 -120.12152 -116.29235 3.82917 2.08577 -116.62040 561.13019
|
|
5800.0000 -121.25603 -117.91339 3.34264 2.08110 -116.68301 573.27582
|
|
5805.0000 -121.07496 -118.25425 2.82071 2.00304 -117.72832 504.53218
|
|
5810.0000 -121.08278 -117.64181 3.44097 1.99958 -117.77452 499.56210
|
|
5815.0000 -121.07986 -118.20401 2.87585 2.03381 -117.31626 535.52742
|
|
5820.0000 -120.25911 -117.22371 3.03540 1.99508 -117.83487 506.06515
|
|
5825.0000 -120.87448 -117.53575 3.33873 2.03883 -117.24906 530.29956
|
|
5830.0000 -121.50607 -118.08159 3.42448 2.02908 -117.37963 532.58639
|
|
5835.0000 -120.56810 -117.98982 2.57828 2.00559 -117.69409 528.30559
|
|
5840.0000 -121.10722 -117.12488 3.98234 2.01304 -117.59441 547.39284
|
|
5845.0000 -120.93847 -117.60375 3.33472 2.03993 -117.23428 553.78719
|
|
5850.0000 -120.85936 -117.06486 3.79450 2.03380 -117.31637 558.73532
|
|
5855.0000 -121.00648 -117.49630 3.51018 2.05138 -117.08101 562.02267
|
|
5860.0000 -120.41615 -117.29756 3.11859 2.02253 -117.46721 544.55941
|
|
5865.0000 -119.89220 -116.53979 3.35240 2.09106 -116.54957 587.86291
|
|
5870.0000 -120.60468 -116.64406 3.96062 2.08075 -116.68766 574.54447
|
|
5875.0000 -120.87551 -116.71100 4.16451 2.09398 -116.51049 592.31953
|
|
5880.0000 -121.24440 -116.74515 4.49926 2.05346 -117.05308 580.98040
|
|
5885.0000 -121.43210 -118.15468 3.27742 2.00543 -117.69628 527.14801
|
|
5890.0000 -121.68608 -118.61288 3.07319 1.95457 -118.37734 498.30666
|
|
5895.0000 -121.27843 -118.12144 3.15699 1.95634 -118.35364 485.83769
|
|
5900.0000 -120.45932 -117.46659 2.99273 1.99470 -117.83987 519.26123
|
|
5905.0000 -121.19357 -117.18436 4.00921 2.02760 -117.39945 546.70772
|
|
5910.0000 -121.88283 -118.93183 2.95099 1.96474 -118.24114 512.12465
|
|
5915.0000 -121.12124 -117.80070 3.32054 1.93126 -118.68947 467.09468
|
|
5920.0000 -121.64193 -117.91315 3.72877 2.00872 -117.65223 534.74784
|
|
5925.0000 -121.38036 -118.04727 3.33309 1.99227 -117.87250 516.46443
|
|
5930.0000 -119.89271 -116.47003 3.42268 2.03762 -117.26527 532.67185
|
|
5935.0000 -119.84021 -116.80546 3.03475 2.05695 -117.00635 575.47187
|
|
5940.0000 -120.67866 -117.30488 3.37378 2.07152 -116.81127 571.40262
|
|
5945.0000 -120.32279 -116.51801 3.80478 2.06644 -116.87930 554.62714
|
|
5950.0000 -120.63261 -117.24703 3.38558 2.09485 -116.49886 585.64247
|
|
5955.0000 -121.36812 -118.53451 2.83361 2.01231 -117.60417 520.30243
|
|
5960.0000 -120.96728 -116.84087 4.12642 2.00138 -117.75043 503.89717
|
|
5965.0000 -120.06049 -116.96827 3.09222 2.08735 -116.59931 559.68308
|
|
5970.0000 -120.86069 -117.44145 3.41923 2.08003 -116.69733 563.09901
|
|
5975.0000 -120.56659 -117.61231 2.95429 2.03435 -117.30895 519.70360
|
|
5980.0000 -120.49919 -116.88914 3.61005 2.07894 -116.71197 577.11160
|
|
5985.0000 -119.24705 -115.65377 3.59328 2.10293 -116.39063 568.67514
|
|
5990.0000 -119.98918 -116.12922 3.85996 2.12643 -116.07597 581.62880
|
|
5995.0000 -120.67192 -117.19340 3.47852 2.04818 -117.12379 546.86818
|
|
6000.0000 -120.77325 -116.11196 4.66129 2.11099 -116.28268 627.91227
|
|
FREEZING PROCESS: loop number 25 T-loop= 519.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 519.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.33511 2.53430 1.92009
|
|
force_rgl> df(natom) -2.17308 -2.84202 1.65718
|
|
6005.0000 -121.61679 -117.63085 3.98594 2.07839 -116.71931 595.87831
|
|
6010.0000 -121.22357 -117.55221 3.67137 2.01669 -117.54547 531.17216
|
|
6015.0000 -120.38370 -117.12585 3.25785 2.01586 -117.55662 532.64423
|
|
6020.0000 -120.74400 -117.31136 3.43264 2.03779 -117.26293 548.68315
|
|
6025.0000 -120.94064 -116.63659 4.30405 2.05428 -117.04217 536.18515
|
|
6030.0000 -120.73208 -117.63137 3.10071 2.03210 -117.33909 522.34295
|
|
6035.0000 -121.28209 -118.01004 3.27205 2.02202 -117.47407 516.76007
|
|
6040.0000 -121.06744 -117.87376 3.19368 1.99369 -117.85345 517.87380
|
|
6045.0000 -121.30765 -118.17920 3.12845 2.01944 -117.50869 539.12290
|
|
6050.0000 -121.31712 -117.83627 3.48085 1.95588 -118.35970 474.78653
|
|
6055.0000 -119.82362 -116.78160 3.04202 2.03536 -117.29548 538.34152
|
|
6060.0000 -121.53055 -118.59004 2.94051 2.00178 -117.74510 512.18551
|
|
6065.0000 -121.12528 -117.75981 3.36547 1.95116 -118.42301 477.95134
|
|
6070.0000 -121.02293 -118.14591 2.87702 2.00421 -117.71265 539.66783
|
|
6075.0000 -121.05388 -117.96844 3.08544 1.98817 -117.92736 520.33292
|
|
6080.0000 -120.70532 -117.24006 3.46525 2.02023 -117.49810 536.20507
|
|
6085.0000 -120.06291 -117.58047 2.48244 2.02349 -117.45440 506.74114
|
|
6090.0000 -120.52176 -117.25366 3.26809 2.03009 -117.36604 523.30866
|
|
6095.0000 -120.16071 -116.46545 3.69526 2.11131 -116.27845 607.80447
|
|
6100.0000 -120.04986 -116.78455 3.26532 2.08573 -116.62100 571.53709
|
|
6105.0000 -120.59084 -117.55481 3.03604 2.02304 -117.46047 518.98705
|
|
6110.0000 -120.73163 -117.86258 2.86906 1.97135 -118.15265 491.13245
|
|
6115.0000 -120.83701 -117.40270 3.43432 1.99858 -117.78798 511.00299
|
|
6120.0000 -120.93003 -117.82835 3.10168 1.97639 -118.08507 488.29566
|
|
6125.0000 -121.09797 -117.56901 3.52895 2.00510 -117.70067 520.13197
|
|
6130.0000 -120.82973 -117.70512 3.12461 1.99473 -117.83956 483.29924
|
|
6135.0000 -120.48461 -117.56527 2.91934 2.02412 -117.44603 511.87051
|
|
6140.0000 -121.06723 -117.79513 3.27210 2.01480 -117.57076 504.35177
|
|
6145.0000 -120.93533 -118.03630 2.89903 2.00051 -117.76208 521.19488
|
|
6150.0000 -121.11158 -118.13757 2.97401 1.96994 -118.17147 504.52842
|
|
6155.0000 -120.48823 -117.23091 3.25733 2.00595 -117.68923 524.76914
|
|
6160.0000 -121.40013 -118.33794 3.06219 1.96584 -118.22643 503.83256
|
|
6165.0000 -121.60322 -118.72481 2.87841 1.95526 -118.36810 505.44408
|
|
6170.0000 -120.97174 -117.69203 3.27971 1.93232 -118.67526 476.64723
|
|
6175.0000 -121.54233 -117.64570 3.89664 1.98506 -117.96901 526.91724
|
|
6180.0000 -121.85584 -119.09351 2.76233 1.94238 -118.54056 493.84468
|
|
6185.0000 -121.51778 -119.03333 2.48445 1.94161 -118.55090 510.82342
|
|
6190.0000 -122.14665 -118.84335 3.30329 1.93633 -118.62153 482.51473
|
|
6195.0000 -122.46842 -118.99354 3.47487 1.92648 -118.75345 482.16572
|
|
6200.0000 -121.49805 -118.47506 3.02299 1.94254 -118.53835 499.23721
|
|
6205.0000 -121.42968 -118.06640 3.36328 1.99243 -117.87030 524.37070
|
|
6210.0000 -120.73538 -117.67409 3.06129 2.01775 -117.53128 532.81743
|
|
6215.0000 -120.98116 -117.29129 3.68987 2.01878 -117.51755 511.58266
|
|
6220.0000 -120.86183 -117.65248 3.20935 2.02535 -117.42956 516.03958
|
|
6225.0000 -121.33684 -118.11299 3.22384 2.00982 -117.63750 531.99567
|
|
6230.0000 -121.52276 -118.08722 3.43554 2.01374 -117.58504 538.13800
|
|
6235.0000 -121.20326 -117.94664 3.25663 1.95617 -118.35591 511.98522
|
|
6240.0000 -121.65220 -118.72502 2.92718 1.96495 -118.23825 498.54500
|
|
6245.0000 -121.37568 -117.30377 4.07191 1.97714 -118.07514 508.25997
|
|
6250.0000 -121.07924 -117.03756 4.04168 2.05559 -117.02463 597.99080
|
|
FREEZING PROCESS: loop number 26 T-loop= 494.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 494.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.52735 2.38283 0.56692
|
|
force_rgl> df(natom) 2.53667 0.18112 -2.59624
|
|
6255.0000 -120.87519 -117.46322 3.41197 2.02838 -117.38893 554.23647
|
|
6260.0000 -120.93341 -118.18187 2.75154 1.98349 -117.99004 525.01334
|
|
6265.0000 -121.81900 -118.37314 3.44585 1.96575 -118.22755 480.16305
|
|
6270.0000 -121.20630 -117.89839 3.30791 1.98111 -118.02198 485.13862
|
|
6275.0000 -121.69231 -118.38164 3.31067 1.96444 -118.24511 484.84839
|
|
6280.0000 -121.41559 -118.64454 2.77105 1.94658 -118.48430 471.43095
|
|
6285.0000 -121.28192 -118.82714 2.45478 1.90484 -119.04314 420.46215
|
|
6290.0000 -121.52191 -119.06586 2.45605 1.92252 -118.80650 435.87812
|
|
6295.0000 -121.54943 -119.23840 2.31103 1.91197 -118.94770 416.38740
|
|
6300.0000 -121.43651 -118.90102 2.53549 1.88645 -119.28946 405.86566
|
|
6305.0000 -121.46293 -117.56796 3.89497 1.94224 -118.54237 457.55712
|
|
6310.0000 -120.98822 -117.10742 3.88080 2.01293 -117.59586 544.29945
|
|
6315.0000 -121.13680 -118.18923 2.94757 2.02791 -117.39518 554.69096
|
|
6320.0000 -121.84449 -118.38263 3.46187 1.96775 -118.20082 503.21357
|
|
6325.0000 -121.44151 -118.35073 3.09078 1.93965 -118.57709 465.97812
|
|
6330.0000 -120.96371 -117.90738 3.05633 1.94798 -118.46550 468.64167
|
|
6335.0000 -121.36552 -118.01769 3.34783 1.94930 -118.44783 486.59497
|
|
6340.0000 -121.23128 -118.03180 3.19949 1.97340 -118.12518 493.91404
|
|
6345.0000 -121.57957 -118.41925 3.16033 1.96052 -118.29765 477.52125
|
|
6350.0000 -121.58558 -118.58248 3.00309 1.93931 -118.58158 446.66314
|
|
6355.0000 -121.10228 -117.64122 3.46106 1.95711 -118.34332 466.66020
|
|
6360.0000 -120.71643 -117.65357 3.06286 2.00084 -117.75777 498.27841
|
|
6365.0000 -120.41617 -116.89490 3.52127 2.01266 -117.59945 480.26522
|
|
6370.0000 -120.81372 -117.52455 3.28917 2.04093 -117.22086 550.52259
|
|
6375.0000 -121.29326 -118.49235 2.80091 1.99469 -117.84002 519.87517
|
|
6380.0000 -121.41425 -117.56584 3.84840 1.98273 -118.00026 501.72197
|
|
6385.0000 -121.12143 -117.51054 3.61089 1.99965 -117.77363 501.90177
|
|
6390.0000 -121.45907 -117.62250 3.83657 2.02086 -117.48970 544.40258
|
|
6395.0000 -120.80245 -117.19274 3.60970 2.00902 -117.64820 544.96925
|
|
6400.0000 -121.58699 -117.83252 3.75447 2.00330 -117.72473 540.62920
|
|
6405.0000 -120.90878 -118.05420 2.85458 1.97894 -118.05103 512.69594
|
|
6410.0000 -121.03667 -118.25542 2.78124 1.99124 -117.88624 528.83237
|
|
6415.0000 -121.69590 -118.57681 3.11909 1.95826 -118.32786 473.21845
|
|
6420.0000 -121.70131 -118.52793 3.17338 1.97259 -118.13594 483.80046
|
|
6425.0000 -121.05419 -118.28515 2.76904 1.95740 -118.33942 463.56968
|
|
6430.0000 -120.56107 -117.70523 2.85585 1.99713 -117.80738 512.71316
|
|
6435.0000 -121.72202 -118.34990 3.37212 2.00269 -117.73297 521.17131
|
|
6440.0000 -121.97009 -118.53407 3.43602 1.96739 -118.20558 489.95787
|
|
6445.0000 -120.74881 -116.66086 4.08795 1.98847 -117.92335 510.43742
|
|
6450.0000 -120.67046 -117.31965 3.35081 2.06191 -116.94000 565.04104
|
|
6455.0000 -120.46456 -117.84265 2.62191 2.01892 -117.51556 523.77847
|
|
6460.0000 -121.57225 -118.03327 3.53898 1.97933 -118.04576 481.99806
|
|
6465.0000 -121.05535 -118.17015 2.88520 1.96766 -118.20203 476.33438
|
|
6470.0000 -121.52157 -118.38623 3.13534 1.95252 -118.40476 459.55708
|
|
6475.0000 -121.31025 -118.65704 2.65321 1.94603 -118.49170 482.52185
|
|
6480.0000 -122.01482 -118.22769 3.78712 1.95464 -118.37635 508.63594
|
|
6485.0000 -121.20045 -117.63826 3.56219 1.96490 -118.23900 509.39054
|
|
6490.0000 -121.12296 -117.60297 3.51998 2.00274 -117.73223 527.83389
|
|
6495.0000 -120.45182 -117.07028 3.38153 2.05152 -117.07912 543.05847
|
|
6500.0000 -120.93604 -118.20520 2.73084 1.98546 -117.96362 496.39419
|
|
FREEZING PROCESS: loop number 27 T-loop= 469.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 469.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.73250 -2.13614 3.80928
|
|
force_rgl> df(natom) 0.64468 0.17287 2.02919
|
|
6505.0000 -120.88621 -117.65444 3.23177 1.98453 -117.97617 473.53486
|
|
6510.0000 -121.19608 -118.02915 3.16693 2.00433 -117.71095 501.09103
|
|
6515.0000 -121.34579 -118.45184 2.89395 1.95967 -118.30895 480.54516
|
|
6520.0000 -120.91430 -118.47383 2.44047 1.95665 -118.34942 466.45988
|
|
6525.0000 -121.47644 -118.79217 2.68428 1.92901 -118.71952 429.97326
|
|
6530.0000 -120.91639 -117.83084 3.08556 1.96965 -118.17536 453.77388
|
|
6535.0000 -121.21053 -117.73293 3.47760 2.00305 -117.72813 488.47235
|
|
6540.0000 -121.46305 -118.62112 2.84194 1.96143 -118.28545 468.93497
|
|
6545.0000 -121.35841 -118.70447 2.65394 1.94255 -118.53828 457.81424
|
|
6550.0000 -121.80325 -118.54093 3.26232 1.93820 -118.59644 455.08057
|
|
6555.0000 -121.78376 -119.31767 2.46609 1.92489 -118.77466 451.49438
|
|
6560.0000 -121.95504 -119.49741 2.45763 1.88910 -119.25396 423.27066
|
|
6565.0000 -122.37469 -119.36117 3.01352 1.88188 -119.35066 418.15435
|
|
6570.0000 -121.82255 -119.37691 2.44564 1.90027 -119.10442 434.48595
|
|
6575.0000 -121.46761 -118.79114 2.67647 1.91277 -118.93703 435.34172
|
|
6580.0000 -121.47882 -118.69564 2.78318 1.93454 -118.64554 451.07090
|
|
6585.0000 -121.10266 -117.86503 3.23763 1.95788 -118.33294 481.10754
|
|
6590.0000 -121.25820 -118.57943 2.67877 1.96104 -118.29064 478.66408
|
|
6595.0000 -121.99516 -119.24213 2.75303 1.93168 -118.68382 461.41895
|
|
6600.0000 -121.30218 -118.91049 2.39169 1.91035 -118.96940 440.65174
|
|
6605.0000 -121.56655 -118.97157 2.59498 1.91690 -118.88166 437.56736
|
|
6610.0000 -122.15335 -119.22459 2.92876 1.88755 -119.27467 406.19023
|
|
6615.0000 -122.13442 -118.85689 3.27753 1.92130 -118.82277 448.01751
|
|
6620.0000 -120.83863 -117.14020 3.69843 1.97256 -118.13641 497.04100
|
|
6625.0000 -120.54892 -117.63512 2.91380 2.00729 -117.67135 496.41408
|
|
6630.0000 -121.31097 -117.89610 3.41487 1.97513 -118.10194 475.18480
|
|
6635.0000 -121.22482 -117.73538 3.48944 2.02108 -117.48671 510.79968
|
|
6640.0000 -120.88111 -117.96215 2.91895 1.99756 -117.80165 511.21447
|
|
6645.0000 -121.21532 -117.99374 3.22159 1.98074 -118.02688 488.01947
|
|
6650.0000 -121.43969 -117.90104 3.53865 2.01226 -117.60480 543.97791
|
|
6655.0000 -121.13587 -117.53733 3.59854 1.98643 -117.95071 519.68045
|
|
6660.0000 -120.97932 -117.93923 3.04008 2.00925 -117.64515 519.15444
|
|
6665.0000 -120.54474 -117.15498 3.38976 2.00268 -117.73310 490.85141
|
|
6670.0000 -120.78879 -117.68321 3.10558 2.02593 -117.42170 526.47156
|
|
6675.0000 -121.09419 -117.80180 3.29239 1.98298 -117.99683 494.04351
|
|
6680.0000 -121.38379 -118.29108 3.09271 1.95477 -118.37466 477.25254
|
|
6685.0000 -121.68811 -118.54797 3.14014 1.95707 -118.34381 483.02654
|
|
6690.0000 -121.23747 -117.84761 3.38986 1.95986 -118.30650 456.75267
|
|
6695.0000 -121.37704 -118.41800 2.95903 1.96438 -118.24595 492.07932
|
|
6700.0000 -121.49909 -118.26614 3.23295 1.93905 -118.58512 466.89075
|
|
6705.0000 -122.14804 -119.05834 3.08970 1.92924 -118.71644 462.98506
|
|
6710.0000 -121.81786 -118.63233 3.18553 1.91922 -118.85066 445.31171
|
|
6715.0000 -121.48428 -118.47951 3.00477 1.94580 -118.49480 477.45883
|
|
6720.0000 -120.73759 -118.27133 2.46626 1.93928 -118.58198 452.58588
|
|
6725.0000 -121.26342 -118.20364 3.05978 1.95368 -118.38916 474.92581
|
|
6730.0000 -120.64645 -117.32035 3.32610 1.98808 -117.92857 509.30719
|
|
6735.0000 -121.20644 -117.89067 3.31577 2.01978 -117.50411 508.07846
|
|
6740.0000 -121.63205 -118.63500 2.99705 1.98611 -117.95489 495.20113
|
|
6745.0000 -121.69528 -118.49381 3.20147 1.90888 -118.98915 420.13582
|
|
6750.0000 -121.99950 -118.50094 3.49856 1.93778 -118.60206 452.42900
|
|
FREEZING PROCESS: loop number 28 T-loop= 444.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 444.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.12630 0.19891 -1.45654
|
|
force_rgl> df(natom) 0.79406 1.11217 0.90368
|
|
6755.0000 -122.04053 -119.19452 2.84601 1.93592 -118.62699 458.24894
|
|
6760.0000 -121.80057 -119.02024 2.78033 1.90498 -119.04138 449.36402
|
|
6765.0000 -122.41043 -119.98378 2.42665 1.85904 -119.65648 399.92740
|
|
6770.0000 -122.24969 -119.69605 2.55364 1.84506 -119.84372 386.99529
|
|
6775.0000 -121.79363 -119.39307 2.40056 1.86991 -119.51087 410.38855
|
|
6780.0000 -121.82809 -119.63951 2.18858 1.86523 -119.57362 400.70347
|
|
6785.0000 -122.37524 -119.30977 3.06547 1.87052 -119.50276 402.60854
|
|
6790.0000 -121.68517 -119.22644 2.45872 1.89171 -119.21902 432.27614
|
|
6795.0000 -122.18042 -119.28680 2.89362 1.88816 -119.26650 430.78225
|
|
6800.0000 -122.64708 -119.79513 2.85195 1.88508 -119.30775 426.14858
|
|
6805.0000 -122.11714 -120.00548 2.11167 1.86160 -119.62215 409.46379
|
|
6810.0000 -121.71638 -119.33629 2.38009 1.88718 -119.27968 432.35745
|
|
6815.0000 -121.72085 -119.27853 2.44232 1.89605 -119.16093 443.59314
|
|
6820.0000 -122.06009 -119.57846 2.48163 1.88889 -119.25675 426.34250
|
|
6825.0000 -122.13752 -119.55182 2.58570 1.86138 -119.62520 410.67479
|
|
6830.0000 -122.40807 -119.20204 3.20604 1.90731 -119.01007 440.47438
|
|
6835.0000 -121.97099 -119.38806 2.58293 1.90569 -119.03179 434.22520
|
|
6840.0000 -121.21238 -118.25143 2.96096 1.91053 -118.96700 436.60717
|
|
6845.0000 -121.67634 -118.99406 2.68228 1.92964 -118.71110 470.84411
|
|
6850.0000 -121.81717 -119.19225 2.62492 1.91134 -118.95611 445.87236
|
|
6855.0000 -122.89262 -120.13793 2.75469 1.88861 -119.26055 449.71581
|
|
6860.0000 -121.88340 -119.53219 2.35121 1.84325 -119.86787 423.23114
|
|
6865.0000 -122.75827 -120.57057 2.18770 1.82454 -120.11841 401.65283
|
|
6870.0000 -123.11987 -120.64169 2.47818 1.79937 -120.45556 379.24346
|
|
6875.0000 -122.36034 -119.56177 2.79858 1.82633 -120.09451 407.96968
|
|
6880.0000 -122.30790 -119.54920 2.75869 1.88168 -119.35338 454.58728
|
|
6885.0000 -122.34331 -119.35639 2.98692 1.86821 -119.53371 444.04177
|
|
6890.0000 -121.88832 -119.74921 2.13911 1.88395 -119.32287 452.64516
|
|
6895.0000 -121.92173 -118.77348 3.14825 1.90693 -119.01522 462.63734
|
|
6900.0000 -121.88064 -118.26246 3.61818 1.93536 -118.63457 501.39323
|
|
6905.0000 -121.57279 -118.35758 3.21521 1.98635 -117.95171 546.22753
|
|
6910.0000 -121.38874 -118.13445 3.25429 1.93869 -118.58989 501.74509
|
|
6915.0000 -122.03760 -119.37087 2.66673 1.93981 -118.57498 503.00049
|
|
6920.0000 -122.39992 -120.30702 2.09289 1.84819 -119.80172 418.42465
|
|
6925.0000 -122.22430 -119.75352 2.47078 1.84947 -119.78458 425.67180
|
|
6930.0000 -121.86564 -119.26536 2.60029 1.86331 -119.59929 421.15067
|
|
6935.0000 -122.30997 -118.87855 3.43142 1.91395 -118.92122 448.22496
|
|
6940.0000 -122.31893 -119.71443 2.60450 1.85790 -119.67176 416.53011
|
|
6945.0000 -122.98809 -119.96834 3.01974 1.84894 -119.79171 414.93733
|
|
6950.0000 -122.52681 -119.83135 2.69546 1.82711 -120.08405 411.92088
|
|
6955.0000 -122.54334 -119.87962 2.66372 1.83898 -119.92505 418.06619
|
|
6960.0000 -122.65309 -119.85442 2.79868 1.85084 -119.76623 418.91696
|
|
6965.0000 -121.99354 -118.83015 3.16339 1.88093 -119.36339 446.47322
|
|
6970.0000 -121.32324 -118.71387 2.60937 1.92235 -118.80871 472.95960
|
|
6975.0000 -121.69523 -118.49884 3.19639 1.92191 -118.81462 447.59793
|
|
6980.0000 -121.25397 -118.02361 3.23035 1.98743 -117.93731 512.26590
|
|
6985.0000 -122.53311 -119.31325 3.21986 1.93549 -118.63283 480.53223
|
|
6990.0000 -122.05142 -119.29826 2.75316 1.89583 -119.16388 449.69316
|
|
6995.0000 -122.10607 -119.09196 3.01411 1.92185 -118.81540 480.79654
|
|
7000.0000 -122.17925 -119.54117 2.63808 1.90375 -119.05773 465.68363
|
|
FREEZING PROCESS: loop number 29 T-loop= 419.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 419.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.14860 1.28489 0.89693
|
|
force_rgl> df(natom) 1.86067 -2.01830 1.10228
|
|
7005.0000 -122.13194 -119.16576 2.96618 1.89729 -119.14437 439.93862
|
|
7010.0000 -121.72442 -118.65925 3.06517 1.91175 -118.95070 445.74399
|
|
7015.0000 -121.21240 -118.92234 2.29006 1.91937 -118.84865 432.36529
|
|
7020.0000 -121.78607 -118.77000 3.01608 1.93329 -118.66223 451.55163
|
|
7025.0000 -122.03251 -119.66309 2.36942 1.89432 -119.18408 421.97956
|
|
7030.0000 -121.92898 -119.50405 2.42493 1.86428 -119.58633 385.34112
|
|
7035.0000 -121.50549 -118.91245 2.59304 1.87016 -119.50759 393.06145
|
|
7040.0000 -121.17667 -118.24911 2.92756 1.93001 -118.70610 452.84490
|
|
7045.0000 -121.86960 -118.79500 3.07460 1.92547 -118.76701 446.87951
|
|
7050.0000 -121.65030 -118.22731 3.42299 1.96608 -118.22317 491.10295
|
|
7055.0000 -121.67672 -119.06137 2.61535 1.91674 -118.88391 453.02251
|
|
7060.0000 -122.20113 -119.48860 2.71253 1.87658 -119.42168 427.47755
|
|
7065.0000 -122.21340 -119.25671 2.95669 1.87943 -119.38348 426.70486
|
|
7070.0000 -122.42493 -119.43689 2.98803 1.87383 -119.45845 432.88915
|
|
7075.0000 -122.75148 -119.27187 3.47961 1.88235 -119.34440 463.73305
|
|
7080.0000 -122.67685 -119.65738 3.01947 1.87837 -119.39762 453.76620
|
|
7085.0000 -122.51476 -120.11869 2.39606 1.85286 -119.73920 446.83313
|
|
7090.0000 -122.05519 -118.94925 3.10594 1.86300 -119.60345 438.67689
|
|
7095.0000 -122.62125 -120.01135 2.60990 1.83319 -120.00259 404.05102
|
|
7100.0000 -122.48885 -119.80268 2.68617 1.89024 -119.23865 469.45940
|
|
7105.0000 -122.36269 -119.28289 3.07980 1.86997 -119.51015 438.35611
|
|
7110.0000 -122.28091 -119.11849 3.16242 1.88895 -119.25599 455.57688
|
|
7115.0000 -121.96753 -119.50341 2.46411 1.86840 -119.53112 437.74702
|
|
7120.0000 -122.29543 -119.58660 2.70883 1.87354 -119.46237 434.88287
|
|
7125.0000 -122.30806 -119.63759 2.67047 1.88702 -119.28181 451.53316
|
|
7130.0000 -122.17154 -119.60793 2.56361 1.87478 -119.44578 434.04204
|
|
7135.0000 -122.40599 -119.45206 2.95393 1.87249 -119.47637 414.97748
|
|
7140.0000 -122.12131 -119.64362 2.47769 1.86285 -119.60544 406.17322
|
|
7145.0000 -122.27421 -119.53265 2.74157 1.85382 -119.72639 396.50545
|
|
7150.0000 -122.34244 -119.83198 2.51047 1.88358 -119.32789 412.97641
|
|
7155.0000 -121.93922 -119.13444 2.80477 1.88312 -119.33405 417.23905
|
|
7160.0000 -121.89073 -119.09047 2.80026 1.90482 -119.04348 460.20007
|
|
7165.0000 -122.29120 -119.22744 3.06377 1.88173 -119.35270 439.15276
|
|
7170.0000 -121.28560 -118.72653 2.55907 1.91830 -118.86291 435.62263
|
|
7175.0000 -122.11004 -119.33003 2.78001 1.92213 -118.81162 441.20595
|
|
7180.0000 -121.61149 -118.66557 2.94592 1.93958 -118.57804 462.01675
|
|
7185.0000 -122.03069 -119.31464 2.71605 1.91728 -118.87667 445.79998
|
|
7190.0000 -122.30564 -119.88981 2.41583 1.85662 -119.68889 388.27436
|
|
7195.0000 -122.24544 -119.69345 2.55200 1.84465 -119.84914 381.59663
|
|
7200.0000 -122.07283 -119.31641 2.75642 1.85367 -119.72841 393.99980
|
|
7205.0000 -121.89176 -119.28435 2.60741 1.86840 -119.53109 404.67177
|
|
7210.0000 -122.46328 -119.80548 2.65780 1.86754 -119.54269 402.44617
|
|
7215.0000 -122.23764 -119.40480 2.83283 1.85651 -119.69035 390.07739
|
|
7220.0000 -122.52945 -120.45707 2.07238 1.84242 -119.87905 388.83524
|
|
7225.0000 -121.97572 -119.57653 2.39919 1.82149 -120.15934 371.96638
|
|
7230.0000 -121.81358 -119.59323 2.22035 1.85909 -119.65578 379.27306
|
|
7235.0000 -121.12733 -118.50724 2.62010 1.91447 -118.91425 414.71650
|
|
7240.0000 -121.63768 -118.58984 3.04784 1.94031 -118.56818 439.77645
|
|
7245.0000 -121.95657 -118.55365 3.40292 1.92247 -118.80711 442.53431
|
|
7250.0000 -121.62605 -118.71943 2.90662 1.92675 -118.74976 447.99851
|
|
FREEZING PROCESS: loop number 30 T-loop= 394.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 394.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.08880 0.17268 -2.68332
|
|
force_rgl> df(natom) 2.10805 1.74614 -0.47456
|
|
7255.0000 -122.09793 -119.67537 2.42256 1.88847 -119.26246 425.84058
|
|
7260.0000 -121.82306 -119.38765 2.43541 1.86830 -119.53247 419.11566
|
|
7265.0000 -122.88099 -120.67270 2.20829 1.81199 -120.28651 368.87886
|
|
7270.0000 -122.41366 -119.74101 2.67265 1.81354 -120.26578 369.28354
|
|
7275.0000 -122.39145 -119.60566 2.78579 1.87618 -119.42703 421.24987
|
|
7280.0000 -122.94383 -119.94783 2.99600 1.86734 -119.54541 409.70779
|
|
7285.0000 -122.39504 -120.18772 2.20732 1.82141 -120.16037 399.06534
|
|
7290.0000 -123.29266 -121.14757 2.14509 1.78168 -120.69237 367.28391
|
|
7295.0000 -123.08403 -120.64729 2.43673 1.75727 -121.01929 347.22491
|
|
7300.0000 -122.93054 -120.68790 2.24263 1.77219 -120.81945 364.66205
|
|
7305.0000 -122.79598 -120.49376 2.30222 1.77941 -120.72284 361.37607
|
|
7310.0000 -123.09524 -121.08410 2.01114 1.77673 -120.75869 358.42647
|
|
7315.0000 -122.42945 -120.02135 2.40811 1.78594 -120.63532 362.66888
|
|
7320.0000 -122.26931 -119.93031 2.33900 1.84243 -119.87895 428.29837
|
|
7325.0000 -122.53430 -119.68977 2.84453 1.86862 -119.52820 446.64247
|
|
7330.0000 -122.09560 -119.72192 2.37368 1.85463 -119.71559 416.98542
|
|
7335.0000 -122.65833 -119.81815 2.84018 1.83030 -120.04133 409.33758
|
|
7340.0000 -122.81544 -120.31155 2.50388 1.81473 -120.24978 394.20227
|
|
7345.0000 -122.60027 -120.23641 2.36386 1.81686 -120.22136 401.00935
|
|
7350.0000 -122.99706 -120.19297 2.80409 1.81798 -120.20633 394.36741
|
|
7355.0000 -122.97218 -120.56844 2.40374 1.81212 -120.28478 395.14850
|
|
7360.0000 -122.82454 -120.48462 2.33992 1.80587 -120.36840 394.75328
|
|
7365.0000 -122.24905 -119.86099 2.38807 1.82245 -120.14643 401.65217
|
|
7370.0000 -122.72805 -120.22797 2.50008 1.86256 -119.60933 441.19364
|
|
7375.0000 -122.65134 -120.29075 2.36059 1.78786 -120.60963 370.78448
|
|
7380.0000 -122.87001 -120.50235 2.36766 1.81445 -120.25363 389.34721
|
|
7385.0000 -123.00276 -120.60092 2.40184 1.81089 -120.30120 398.66652
|
|
7390.0000 -122.91491 -120.57529 2.33962 1.78685 -120.62311 372.34377
|
|
7395.0000 -122.90223 -120.40161 2.50062 1.78644 -120.62865 373.03284
|
|
7400.0000 -122.88753 -120.17448 2.71305 1.80856 -120.33239 383.88654
|
|
7405.0000 -122.71970 -120.62399 2.09571 1.81873 -120.19633 397.17444
|
|
7410.0000 -122.91102 -120.77396 2.13706 1.78242 -120.68253 366.19054
|
|
7415.0000 -123.29903 -120.81314 2.48588 1.76895 -120.86291 351.94429
|
|
7420.0000 -123.03679 -120.60415 2.43264 1.79909 -120.45925 387.23294
|
|
7425.0000 -123.17289 -120.72415 2.44874 1.77376 -120.79849 377.92887
|
|
7430.0000 -123.11272 -120.89596 2.21676 1.78083 -120.70378 390.29737
|
|
7435.0000 -123.36957 -120.97037 2.39920 1.75550 -121.04288 358.01073
|
|
7440.0000 -123.00128 -120.08388 2.91739 1.76085 -120.97125 365.85381
|
|
7445.0000 -122.99284 -120.67399 2.31885 1.81989 -120.18070 430.51915
|
|
7450.0000 -123.09599 -120.69855 2.39743 1.78227 -120.68449 376.09023
|
|
7455.0000 -122.96482 -120.86141 2.10341 1.76467 -120.92022 367.12669
|
|
7460.0000 -123.58026 -121.42320 2.15707 1.75211 -121.08836 359.43741
|
|
7465.0000 -122.89447 -120.64220 2.25226 1.76153 -120.96222 362.81040
|
|
7470.0000 -122.67343 -120.50790 2.16553 1.79422 -120.52450 397.07740
|
|
7475.0000 -122.77910 -120.30249 2.47661 1.77564 -120.77321 374.37499
|
|
7480.0000 -123.03919 -120.85902 2.18017 1.79572 -120.50434 401.35853
|
|
7485.0000 -123.23273 -120.94970 2.28302 1.76914 -120.86024 371.05031
|
|
7490.0000 -122.46834 -120.08353 2.38481 1.80477 -120.38317 406.73491
|
|
7495.0000 -123.44662 -121.21616 2.23046 1.77300 -120.80858 385.54404
|
|
7500.0000 -123.11158 -120.59967 2.51190 1.77131 -120.83117 377.34003
|
|
FREEZING PROCESS: loop number 31 T-loop= 369.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 369.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.22919 -1.67484 -1.38635
|
|
force_rgl> df(natom) 0.37154 -0.20253 0.56637
|
|
7505.0000 -123.26140 -120.81140 2.45000 1.78745 -120.61508 389.27302
|
|
7510.0000 -122.80315 -120.18225 2.62090 1.79385 -120.52942 393.63840
|
|
7515.0000 -123.56531 -121.19352 2.37179 1.79529 -120.51019 399.54079
|
|
7520.0000 -123.10258 -120.73869 2.36389 1.77433 -120.79083 375.36060
|
|
7525.0000 -123.28843 -121.24593 2.04250 1.75787 -121.01117 361.03046
|
|
7530.0000 -123.38448 -121.21410 2.17038 1.74775 -121.14678 349.72417
|
|
7535.0000 -123.57211 -121.09739 2.47472 1.73596 -121.30456 339.67370
|
|
7540.0000 -123.31531 -120.88391 2.43140 1.74050 -121.24384 345.29537
|
|
7545.0000 -123.10308 -120.49606 2.60702 1.78596 -120.63506 393.85247
|
|
7550.0000 -122.96117 -120.28587 2.67530 1.79972 -120.45077 406.33156
|
|
7555.0000 -122.70144 -120.34823 2.35322 1.79185 -120.55626 397.99011
|
|
7560.0000 -122.95229 -120.57221 2.38007 1.78009 -120.71373 379.73423
|
|
7565.0000 -122.90865 -120.65918 2.24947 1.76997 -120.84914 371.57093
|
|
7570.0000 -123.38765 -120.68805 2.69960 1.77642 -120.76281 375.31716
|
|
7575.0000 -123.43587 -121.24284 2.19303 1.76479 -120.91851 376.45517
|
|
7580.0000 -122.68797 -120.63585 2.05212 1.75788 -121.01105 364.39102
|
|
7585.0000 -123.24818 -120.49488 2.75330 1.76867 -120.86661 371.22624
|
|
7590.0000 -122.88236 -120.40999 2.47237 1.78866 -120.59892 395.47960
|
|
7595.0000 -122.92719 -120.49816 2.42903 1.78922 -120.59148 387.29575
|
|
7600.0000 -123.08636 -120.82063 2.26573 1.78037 -120.70990 385.44533
|
|
7605.0000 -123.65254 -120.88714 2.76539 1.76657 -120.89475 373.86492
|
|
7610.0000 -123.34286 -121.17620 2.16666 1.75738 -121.01783 360.06536
|
|
7615.0000 -123.07373 -120.40554 2.66820 1.77037 -120.84385 374.96314
|
|
7620.0000 -122.76821 -120.04623 2.72198 1.81061 -120.30495 412.90913
|
|
7625.0000 -123.32341 -120.71470 2.60871 1.81004 -120.31259 409.73517
|
|
7630.0000 -123.91487 -121.73549 2.17938 1.73529 -121.31354 341.03421
|
|
7635.0000 -123.82162 -121.31912 2.50250 1.72206 -121.49068 328.96546
|
|
7640.0000 -123.13246 -120.91050 2.22195 1.75023 -121.11354 355.60713
|
|
7645.0000 -123.53423 -121.48138 2.05285 1.76219 -120.95332 365.64757
|
|
7650.0000 -123.37962 -120.73926 2.64036 1.76490 -120.91708 362.81212
|
|
7655.0000 -123.55296 -121.23921 2.31375 1.75674 -121.02638 360.72278
|
|
7660.0000 -123.49803 -120.83612 2.66191 1.76274 -120.94598 367.86332
|
|
7665.0000 -123.29857 -120.89235 2.40622 1.76005 -120.98196 367.55296
|
|
7670.0000 -122.93839 -120.73174 2.20665 1.79207 -120.55321 391.02426
|
|
7675.0000 -123.42924 -120.59548 2.83376 1.77768 -120.74598 381.16375
|
|
7680.0000 -123.22039 -120.89324 2.32715 1.75730 -121.01881 364.78898
|
|
7685.0000 -123.26870 -121.23055 2.03815 1.74246 -121.21760 345.56743
|
|
7690.0000 -123.48430 -121.10501 2.37928 1.75514 -121.04781 360.27948
|
|
7695.0000 -123.23520 -121.12769 2.10751 1.75586 -121.03818 357.80254
|
|
7700.0000 -123.11790 -120.99692 2.12097 1.74864 -121.13479 349.40394
|
|
7705.0000 -123.20766 -120.95423 2.25343 1.76619 -120.89985 375.39148
|
|
7710.0000 -123.94170 -121.62003 2.32167 1.74439 -121.19177 348.21516
|
|
7715.0000 -123.02178 -120.18375 2.83803 1.78311 -120.67319 378.26930
|
|
7720.0000 -122.86608 -120.11009 2.75599 1.82288 -120.14063 431.29379
|
|
7725.0000 -123.52966 -120.82132 2.70833 1.80045 -120.44108 406.90735
|
|
7730.0000 -123.60819 -120.27500 3.33319 1.77907 -120.72738 386.52095
|
|
7735.0000 -123.63720 -121.58280 2.05440 1.76418 -120.92669 372.14123
|
|
7740.0000 -123.52416 -121.28565 2.23850 1.72761 -121.41634 335.00363
|
|
7745.0000 -123.68364 -121.76899 1.91465 1.70933 -121.66124 313.38239
|
|
7750.0000 -122.97687 -120.82568 2.15119 1.73823 -121.27421 344.30784
|
|
FREEZING PROCESS: loop number 32 T-loop= 344.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 344.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.86523 -0.59110 -1.27956
|
|
force_rgl> df(natom) 2.23761 0.07784 1.18527
|
|
7755.0000 -123.26617 -120.84209 2.42408 1.77044 -120.84289 374.20604
|
|
7760.0000 -123.51065 -121.32494 2.18571 1.72987 -121.38617 336.34777
|
|
7765.0000 -123.60127 -121.25672 2.34455 1.71431 -121.59446 320.51865
|
|
7770.0000 -123.45632 -121.64662 1.80971 1.70945 -121.65959 315.70049
|
|
7775.0000 -123.50985 -121.71073 1.79912 1.69614 -121.83774 299.20975
|
|
7780.0000 -123.62700 -121.83544 1.79156 1.69696 -121.82682 304.37948
|
|
7785.0000 -123.02105 -120.84256 2.17849 1.73666 -121.29520 339.34761
|
|
7790.0000 -123.27636 -120.97997 2.29639 1.76126 -120.96588 363.90958
|
|
7795.0000 -123.29746 -121.18672 2.11074 1.73646 -121.29795 342.09752
|
|
7800.0000 -122.93608 -120.55874 2.37733 1.76696 -120.88943 374.03548
|
|
7805.0000 -123.35122 -120.95734 2.39388 1.77611 -120.76691 378.20520
|
|
7810.0000 -123.99116 -122.02860 1.96256 1.71763 -121.55009 322.56225
|
|
7815.0000 -123.31855 -121.10220 2.21635 1.70801 -121.67882 310.88937
|
|
7820.0000 -123.86618 -121.43852 2.42766 1.74165 -121.22842 343.94447
|
|
7825.0000 -123.03737 -120.99492 2.04245 1.74415 -121.19489 349.95264
|
|
7830.0000 -123.79255 -121.72868 2.06387 1.74864 -121.13477 356.37005
|
|
7835.0000 -123.16828 -121.00849 2.15979 1.72560 -121.44327 330.77196
|
|
7840.0000 -123.49526 -121.03129 2.46397 1.74399 -121.19708 339.09422
|
|
7845.0000 -123.24714 -121.38527 1.86187 1.73259 -121.34970 337.10239
|
|
7850.0000 -123.61435 -121.36000 2.25435 1.74099 -121.23718 344.16178
|
|
7855.0000 -123.23455 -121.37711 1.85744 1.73910 -121.26258 341.65824
|
|
7860.0000 -123.26420 -121.27008 1.99411 1.73363 -121.33575 339.29559
|
|
7865.0000 -123.48645 -121.49922 1.98722 1.71664 -121.56331 320.82378
|
|
7870.0000 -123.15035 -120.89385 2.25650 1.74487 -121.18526 349.68009
|
|
7875.0000 -123.56285 -121.06673 2.49613 1.76325 -120.93911 369.92637
|
|
7880.0000 -123.21083 -120.82758 2.38325 1.77148 -120.82902 376.81138
|
|
7885.0000 -122.98405 -120.83844 2.14561 1.76236 -120.95105 363.84386
|
|
7890.0000 -122.94976 -120.93614 2.01362 1.76577 -120.90548 367.34162
|
|
7895.0000 -123.49614 -121.33783 2.15830 1.72371 -121.46862 327.73678
|
|
7900.0000 -123.24357 -120.85260 2.39097 1.73372 -121.33464 338.23089
|
|
7905.0000 -123.01735 -120.55377 2.46358 1.76165 -120.96057 361.74375
|
|
7910.0000 -122.81381 -120.50389 2.30991 1.78118 -120.69913 385.27424
|
|
7915.0000 -123.43876 -120.85640 2.58236 1.78336 -120.66985 388.61145
|
|
7920.0000 -123.06574 -120.89066 2.17508 1.76983 -120.85110 373.49162
|
|
7925.0000 -123.61961 -121.22649 2.39312 1.74486 -121.18548 349.84380
|
|
7930.0000 -123.72176 -121.95669 1.76507 1.70407 -121.73156 307.83405
|
|
7935.0000 -123.70953 -121.87600 1.83353 1.68664 -121.96504 292.90121
|
|
7940.0000 -123.59559 -121.20901 2.38658 1.73662 -121.29580 336.87617
|
|
7945.0000 -123.66512 -121.63828 2.02684 1.72316 -121.47596 331.05885
|
|
7950.0000 -123.17071 -121.46551 1.70520 1.71003 -121.65181 320.90649
|
|
7955.0000 -123.23278 -120.91655 2.31623 1.72913 -121.39601 333.82900
|
|
7960.0000 -122.74938 -120.82541 1.92397 1.75082 -121.10565 358.83560
|
|
7965.0000 -123.20217 -120.82204 2.38013 1.75976 -120.98585 363.68507
|
|
7970.0000 -123.68279 -121.49241 2.19037 1.74770 -121.14738 346.52217
|
|
7975.0000 -123.14967 -120.69316 2.45651 1.74936 -121.12518 354.33972
|
|
7980.0000 -123.62710 -121.37542 2.25168 1.77641 -120.76297 376.78955
|
|
7985.0000 -123.68795 -121.49482 2.19313 1.71412 -121.59699 324.89975
|
|
7990.0000 -123.19451 -121.27971 1.91480 1.72194 -121.49231 325.08127
|
|
7995.0000 -123.07442 -120.83974 2.23467 1.74522 -121.18064 348.56103
|
|
8000.0000 -123.79325 -121.59477 2.19848 1.74589 -121.17158 352.43123
|
|
FREEZING PROCESS: loop number 33 T-loop= 319.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 319.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.24518 1.13987 -1.18337
|
|
force_rgl> df(natom) -0.00919 -0.23092 0.51506
|
|
8005.0000 -123.67261 -121.78576 1.88685 1.69506 -121.85231 302.07242
|
|
8010.0000 -123.86568 -122.10597 1.75971 1.70082 -121.77514 304.25522
|
|
8015.0000 -123.83323 -121.87049 1.96274 1.69025 -121.91666 295.20944
|
|
8020.0000 -123.70002 -121.89385 1.80617 1.70068 -121.77699 310.67968
|
|
8025.0000 -123.52747 -121.34032 2.18715 1.69887 -121.80127 308.97812
|
|
8030.0000 -123.28349 -121.22209 2.06139 1.73331 -121.34007 337.17737
|
|
8035.0000 -123.69606 -121.69432 2.00175 1.73140 -121.36572 336.36933
|
|
8040.0000 -123.75705 -121.36492 2.39213 1.70396 -121.73314 307.27444
|
|
8045.0000 -123.54291 -121.58644 1.95647 1.73272 -121.34796 337.32209
|
|
8050.0000 -123.65082 -121.84914 1.80168 1.71304 -121.61147 318.77353
|
|
8055.0000 -123.54261 -121.63409 1.90852 1.70367 -121.73696 309.57536
|
|
8060.0000 -123.47763 -121.43324 2.04438 1.72403 -121.46436 334.24955
|
|
8065.0000 -123.15107 -121.71323 1.43784 1.71036 -121.64734 311.36366
|
|
8070.0000 -123.60564 -121.55437 2.05128 1.70924 -121.66236 312.15003
|
|
8075.0000 -123.39884 -121.25728 2.14156 1.70890 -121.66691 310.56084
|
|
8080.0000 -123.80030 -121.75485 2.04545 1.71798 -121.54530 322.24797
|
|
8085.0000 -123.87837 -122.04856 1.82982 1.68934 -121.92881 293.27142
|
|
8090.0000 -123.57663 -121.59017 1.98646 1.72643 -121.43218 331.70080
|
|
8095.0000 -123.22858 -120.90305 2.32552 1.74104 -121.23654 342.08849
|
|
8100.0000 -123.71019 -121.49501 2.21518 1.73755 -121.28336 348.28386
|
|
8105.0000 -123.45321 -121.56691 1.88630 1.70166 -121.76395 305.51473
|
|
8110.0000 -123.66518 -121.47215 2.19303 1.71222 -121.62253 318.22153
|
|
8115.0000 -123.40488 -121.17242 2.23245 1.72203 -121.49107 328.09711
|
|
8120.0000 -123.39896 -121.67160 1.72736 1.73194 -121.35837 338.50623
|
|
8125.0000 -124.19033 -122.47529 1.71504 1.70223 -121.75628 309.69708
|
|
8130.0000 -123.69183 -122.04180 1.65003 1.66703 -122.22760 272.71876
|
|
8135.0000 -123.34230 -121.32049 2.02181 1.69861 -121.80469 307.68654
|
|
8140.0000 -123.82141 -121.50197 2.31944 1.73013 -121.38267 333.08741
|
|
8145.0000 -123.69909 -122.01419 1.68490 1.70362 -121.73769 307.14098
|
|
8150.0000 -123.47296 -121.41280 2.06016 1.70223 -121.75620 309.77466
|
|
8155.0000 -123.80004 -121.90750 1.89255 1.72320 -121.47546 329.42245
|
|
8160.0000 -123.34385 -121.65518 1.68866 1.69093 -121.90751 295.69172
|
|
8165.0000 -123.86152 -121.70307 2.15845 1.72705 -121.42394 337.12776
|
|
8170.0000 -123.68588 -121.68381 2.00207 1.72209 -121.49038 325.40466
|
|
8175.0000 -124.08871 -121.81518 2.27353 1.71703 -121.55814 324.54406
|
|
8180.0000 -123.44994 -121.48000 1.96994 1.70123 -121.76959 308.43163
|
|
8185.0000 -123.16679 -121.19362 1.97317 1.72831 -121.40704 334.48142
|
|
8190.0000 -123.81944 -121.69942 2.12002 1.72242 -121.48596 329.15071
|
|
8195.0000 -123.65632 -121.98837 1.66796 1.70940 -121.66030 312.38799
|
|
8200.0000 -123.45065 -121.79329 1.65736 1.70061 -121.77788 312.25726
|
|
8205.0000 -123.67812 -121.51845 2.15968 1.71625 -121.56853 319.63350
|
|
8210.0000 -123.36854 -121.44164 1.92690 1.72495 -121.45201 329.08193
|
|
8215.0000 -123.56925 -121.03815 2.53111 1.74104 -121.23652 341.33327
|
|
8220.0000 -123.50783 -121.63682 1.87101 1.73395 -121.33145 338.45976
|
|
8225.0000 -123.60048 -121.60357 1.99692 1.70404 -121.73203 307.56932
|
|
8230.0000 -123.97624 -122.21432 1.76192 1.69500 -121.85308 306.33353
|
|
8235.0000 -123.81618 -122.18806 1.62811 1.66823 -122.21160 272.91319
|
|
8240.0000 -123.47258 -121.07079 2.40179 1.70893 -121.66652 314.71883
|
|
8245.0000 -123.18901 -120.95935 2.22966 1.76440 -120.92379 371.57329
|
|
8250.0000 -123.30375 -121.17180 2.13194 1.76671 -120.89289 372.32648
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 0.6555429 [s].
|
|
main_MD> Deallocating global variables
|