2419 lines
239 KiB
Plaintext
2419 lines
239 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_38.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 = 38 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: 2150
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main_MD> Size of nv and nvoiz: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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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> -2.0962470699094269E-002 -0.13924263831097244 -0.14680725978242598 initial drift of cluster / NP1 for coalescence
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init> 0.37115593867578417 0.35311883327014454 0.32381322589140504 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.9826471432048791E-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) 0.35110 -2.01935 -0.48644
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force_rgl> df(natom) 1.89076 -2.47841 -4.11476
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preparo> THERMALIZATION PROCESS AT 1378.5088473851461
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -79.195172240118453 6.5553630706596815 -85.750535310778133 6.3827977103141564E-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 43
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FREEZING PROCESS: loop number 1 T-loop= 1351.0000000000000
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main_MD> interactions number 1 at Temperature= 1351.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.44706 -0.12360 -1.28572
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force_rgl> df(natom) -0.21236 -1.30680 -0.45281
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5.0000 -83.45821 -76.05919 7.39902 2.97217 -78.50591 1353.51351
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10.0000 -82.83669 -75.65760 7.17909 3.10183 -77.04036 1538.84501
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15.0000 -83.87253 -77.59237 6.28016 3.11091 -76.93771 1453.32928
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20.0000 -85.72106 -77.73538 7.98568 3.08895 -77.18592 1424.46835
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25.0000 -84.84059 -79.25266 5.58793 2.95111 -78.74394 1361.45429
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30.0000 -87.01832 -79.56832 7.45000 2.81168 -80.31991 1251.72996
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35.0000 -85.36313 -79.99380 5.36933 2.82875 -80.12695 1262.84815
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40.0000 -86.35375 -80.91713 5.43662 2.77396 -80.74626 1191.57747
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45.0000 -86.37810 -79.95320 6.42490 2.82201 -80.20314 1251.79504
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50.0000 -87.72006 -82.42552 5.29454 2.81239 -80.31195 1230.77170
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55.0000 -86.42251 -79.96586 6.45664 2.66764 -81.94795 1130.16448
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60.0000 -85.79782 -79.52238 6.27543 3.00501 -78.13471 1424.54544
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65.0000 -85.77795 -78.68323 7.09472 2.97754 -78.44522 1365.87499
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70.0000 -84.85365 -77.45871 7.39494 3.03163 -77.83390 1425.75880
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75.0000 -83.95139 -77.31732 6.63407 3.09620 -77.10404 1435.83688
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80.0000 -85.92341 -79.26776 6.65565 2.97170 -78.51126 1416.79748
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85.0000 -85.86843 -80.22453 5.64390 2.89283 -79.40273 1324.32801
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90.0000 -86.39696 -81.29589 5.10107 2.75561 -80.95365 1184.90452
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95.0000 -85.34798 -79.82733 5.52065 2.82197 -80.20362 1194.00592
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100.0000 -84.83886 -77.79546 7.04340 2.96137 -78.62794 1356.81365
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105.0000 -82.51262 -77.66143 4.85119 3.09340 -77.13563 1449.31842
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110.0000 -84.50987 -78.48461 6.02526 3.07009 -77.39919 1465.62876
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115.0000 -85.11724 -78.69270 6.42455 3.00460 -78.13932 1351.85908
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120.0000 -86.21046 -79.30650 6.90396 2.86984 -79.66251 1308.98508
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125.0000 -86.72963 -81.27681 5.45282 2.79315 -80.52931 1221.64637
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130.0000 -85.44737 -77.42777 8.01959 2.92244 -79.06799 1291.73567
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135.0000 -85.28392 -77.44514 7.83879 3.04325 -77.70249 1394.32862
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140.0000 -84.59260 -77.28702 7.30558 3.01413 -78.03167 1445.34646
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145.0000 -87.57617 -80.91950 6.65667 2.82991 -80.11384 1298.18582
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150.0000 -86.11255 -80.32900 5.78355 2.82218 -80.20119 1253.64289
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155.0000 -85.93508 -79.66741 6.26767 2.82035 -80.22188 1194.93224
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160.0000 -85.95335 -78.03139 7.92196 2.93380 -78.93964 1323.25744
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165.0000 -84.42975 -76.88583 7.54392 3.02584 -77.89924 1392.63293
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170.0000 -84.13897 -77.22359 6.91538 3.10697 -76.98234 1445.34461
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175.0000 -84.68910 -77.81708 6.87203 3.10113 -77.04829 1476.67402
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180.0000 -86.43209 -80.03175 6.40034 2.88535 -79.48719 1276.17218
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185.0000 -85.88203 -78.88233 6.99970 2.90078 -79.31285 1324.33796
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190.0000 -84.94721 -78.91461 6.03260 2.97673 -78.45434 1358.06272
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195.0000 -86.33139 -78.54414 7.78725 3.00013 -78.18995 1349.25888
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200.0000 -86.50289 -80.54686 5.95603 2.94288 -78.83699 1361.45369
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205.0000 -85.03318 -78.25659 6.77659 3.00326 -78.15446 1447.69846
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210.0000 -84.78844 -79.00244 5.78600 3.05187 -77.60510 1430.24094
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215.0000 -83.95343 -77.10685 6.84657 3.04429 -77.69071 1421.29734
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220.0000 -84.89138 -77.92021 6.97117 3.04887 -77.63903 1400.93653
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225.0000 -85.03231 -77.72883 7.30348 2.99571 -78.23982 1392.76274
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230.0000 -85.44733 -79.28506 6.16226 2.88052 -79.54183 1301.46766
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235.0000 -85.69332 -79.47213 6.22118 2.82862 -80.12850 1285.39268
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240.0000 -86.50647 -79.88712 6.61935 2.85944 -79.78010 1285.44730
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245.0000 -85.31699 -78.52243 6.79455 3.03633 -77.78072 1412.59828
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250.0000 -85.50857 -79.27568 6.23289 2.95463 -78.70422 1341.16525
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FREEZING PROCESS: loop number 2 T-loop= 1326.0000000000000
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main_MD> interactions number 2 at Temperature= 1326.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.40983 -1.33239 -3.94988
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force_rgl> df(natom) 3.50488 -6.77934 0.79776
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255.0000 -82.96174 -76.66543 6.29631 3.05149 -77.60943 1437.41979
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260.0000 -84.87411 -76.93430 7.93982 3.10743 -76.97711 1435.81572
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265.0000 -84.96492 -77.45147 7.51345 3.08099 -77.27592 1470.05935
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270.0000 -85.21945 -78.08572 7.13373 2.97743 -78.44649 1348.78461
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275.0000 -85.57620 -76.89820 8.67800 3.09991 -77.06208 1458.67935
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280.0000 -85.73437 -78.83268 6.90169 3.05201 -77.60348 1390.90228
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285.0000 -84.73373 -78.18612 6.54761 2.89707 -79.35472 1319.71694
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290.0000 -85.66943 -79.84819 5.82124 2.87951 -79.55320 1328.72031
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295.0000 -86.34025 -79.34873 6.99152 2.76603 -80.83591 1158.23513
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300.0000 -86.57471 -78.77470 7.80002 2.98804 -78.32651 1375.12110
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305.0000 -86.13522 -81.13970 4.99553 2.77554 -80.72836 1261.49326
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310.0000 -85.55019 -79.84974 5.70046 2.76360 -80.86340 1181.37185
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315.0000 -84.57872 -77.76600 6.81272 3.00890 -78.09076 1417.14605
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320.0000 -85.19284 -78.76862 6.42422 3.01062 -78.07135 1416.04405
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325.0000 -87.91372 -81.34673 6.56699 2.80161 -80.43380 1185.03884
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330.0000 -85.35019 -79.85294 5.49725 2.77684 -80.71375 1207.81928
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335.0000 -85.71022 -79.93553 5.77468 2.75981 -80.90623 1204.71187
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340.0000 -86.49130 -77.99729 8.49401 2.90790 -79.23231 1377.58345
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345.0000 -85.52969 -78.05127 7.47842 2.99699 -78.22539 1407.69082
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350.0000 -83.78298 -77.18045 6.60254 3.04794 -77.64953 1368.39143
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355.0000 -83.55608 -75.35364 8.20244 3.26543 -75.19128 1641.23688
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360.0000 -86.85550 -79.59120 7.26430 3.03364 -77.81118 1448.17520
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365.0000 -85.32461 -80.37182 4.95279 2.83099 -80.10162 1263.87871
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370.0000 -86.73349 -80.18178 6.55171 2.82749 -80.14118 1255.22033
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375.0000 -85.84465 -80.06888 5.77577 2.83292 -80.07985 1198.81388
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380.0000 -83.04545 -77.07085 5.97460 3.02051 -77.95950 1402.22521
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385.0000 -84.90122 -77.41089 7.49033 3.00774 -78.10388 1435.40208
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390.0000 -86.08023 -80.37635 5.70388 2.95059 -78.74980 1373.85710
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395.0000 -86.76320 -80.65731 6.10590 2.79165 -80.54631 1234.32763
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400.0000 -85.14624 -78.14868 6.99756 2.84455 -79.94839 1237.24748
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405.0000 -85.85403 -79.41856 6.43547 2.92060 -79.08877 1289.80369
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410.0000 -84.60839 -79.66382 4.94457 2.87063 -79.65359 1322.20116
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415.0000 -86.61789 -80.34013 6.27776 2.75652 -80.94339 1201.39305
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420.0000 -84.54077 -77.21250 7.32827 2.95877 -78.65738 1314.86949
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425.0000 -85.15531 -78.11905 7.03627 3.02394 -77.92082 1357.85865
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430.0000 -85.54137 -78.72961 6.81176 2.95330 -78.71923 1256.35747
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435.0000 -84.76953 -78.26816 6.50137 2.96730 -78.56092 1298.98556
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440.0000 -86.02459 -78.12078 7.90381 2.98315 -78.38176 1323.41656
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445.0000 -84.69355 -78.49789 6.19566 2.94541 -78.80839 1360.37186
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450.0000 -85.15777 -78.19376 6.96401 2.91208 -79.18516 1318.40838
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455.0000 -87.31496 -79.45585 7.85911 3.03872 -77.75371 1475.42925
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460.0000 -86.49137 -80.49545 5.99592 2.78168 -80.65905 1236.21412
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465.0000 -86.32927 -78.74974 7.57953 2.93980 -78.87184 1366.62711
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470.0000 -85.83468 -80.78482 5.04986 2.84535 -79.93938 1270.96461
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475.0000 -86.76154 -80.21320 6.54834 2.81368 -80.29736 1219.00703
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480.0000 -84.39680 -76.75991 7.63689 3.01863 -77.98075 1414.88563
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485.0000 -85.40691 -78.69660 6.71030 3.02794 -77.87558 1427.08381
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490.0000 -84.25499 -77.24030 7.01470 3.04381 -77.69618 1407.92318
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495.0000 -84.85420 -78.58527 6.26894 3.04682 -77.66212 1451.90126
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500.0000 -85.47434 -77.55531 7.91903 2.97987 -78.41886 1428.69602
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FREEZING PROCESS: loop number 3 T-loop= 1301.0000000000000
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main_MD> interactions number 3 at Temperature= 1301.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.88807 -2.85264 -5.27070
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force_rgl> df(natom) -1.02091 -0.95994 -0.71005
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505.0000 -84.51321 -78.52611 5.98710 2.87584 -79.59470 1282.73577
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510.0000 -85.35126 -78.39890 6.95237 3.02545 -77.90366 1404.09040
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515.0000 -84.94540 -78.66573 6.27967 2.99167 -78.28547 1373.25009
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520.0000 -85.76425 -77.96691 7.79735 2.94694 -78.79104 1335.76512
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525.0000 -84.78061 -78.32042 6.46019 3.05057 -77.61980 1427.01158
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530.0000 -85.12060 -78.87868 6.24191 3.00379 -78.14853 1404.89203
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535.0000 -85.90046 -80.06633 5.83413 2.85570 -79.82240 1271.29077
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540.0000 -85.90302 -79.00729 6.89573 2.93730 -78.90011 1295.01155
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545.0000 -85.52304 -79.92017 5.60287 2.88378 -79.50498 1320.38841
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550.0000 -84.92602 -78.35951 6.56651 2.94038 -78.86529 1360.82956
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555.0000 -88.05383 -82.93989 5.11394 2.79757 -80.47936 1242.36390
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|
560.0000 -87.65908 -82.14841 5.51067 2.55947 -83.17067 1038.92947
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|
565.0000 -86.67298 -80.30361 6.36938 2.76153 -80.88675 1222.21744
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|
570.0000 -86.65540 -82.13411 4.52129 2.81617 -80.26912 1229.19610
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|
575.0000 -85.57329 -79.17082 6.40248 2.86779 -79.68567 1280.24160
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|
580.0000 -85.95170 -80.45640 5.49530 2.74931 -81.02488 1218.52869
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|
585.0000 -85.04108 -79.31081 5.73027 2.81903 -80.23683 1226.63743
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|
590.0000 -86.32482 -79.19292 7.13191 2.90380 -79.27871 1318.48430
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|
595.0000 -86.49477 -79.67551 6.81926 2.94006 -78.86881 1354.80697
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|
600.0000 -85.90730 -79.92281 5.98449 2.87338 -79.62257 1310.47758
|
|
605.0000 -86.07283 -78.82072 7.25211 2.97213 -78.50640 1334.08915
|
|
610.0000 -85.95146 -80.25257 5.69889 2.86209 -79.75017 1293.19881
|
|
615.0000 -87.40852 -79.83851 7.57000 2.85267 -79.85667 1290.88347
|
|
620.0000 -85.67270 -80.04083 5.63187 2.86079 -79.76488 1295.32676
|
|
625.0000 -86.63736 -81.44907 5.18830 2.78399 -80.63286 1274.56442
|
|
630.0000 -85.76939 -79.04859 6.72081 2.86607 -79.70519 1321.11546
|
|
635.0000 -84.63751 -77.90783 6.72968 2.99726 -78.22237 1386.45726
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|
640.0000 -84.50059 -76.14584 8.35475 3.09944 -77.06735 1494.82524
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|
645.0000 -82.98302 -75.42270 7.56032 3.21906 -75.71538 1564.14374
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|
650.0000 -83.01403 -75.29881 7.71522 3.23775 -75.50414 1572.97893
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|
655.0000 -84.55254 -78.95102 5.60152 3.00723 -78.10964 1397.98739
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|
660.0000 -85.13286 -79.02354 6.10932 2.89890 -79.33411 1362.43210
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|
665.0000 -87.21723 -81.24666 5.97058 2.82070 -80.21799 1273.42227
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|
670.0000 -85.82320 -78.08703 7.73618 2.85249 -79.85861 1277.99919
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|
675.0000 -85.19703 -78.84656 6.35047 2.95946 -78.64953 1388.88753
|
|
680.0000 -85.79407 -79.48817 6.30590 2.90838 -79.22694 1297.19699
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|
685.0000 -84.80371 -78.80505 5.99866 2.97107 -78.51830 1307.44571
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|
690.0000 -84.52021 -77.74863 6.77158 2.97997 -78.41776 1359.01448
|
|
695.0000 -85.55984 -80.16454 5.39530 2.93880 -78.88313 1342.69199
|
|
700.0000 -86.09696 -80.41827 5.67870 2.78643 -80.60531 1252.46698
|
|
705.0000 -84.95299 -78.35718 6.59581 2.97822 -78.43754 1371.43781
|
|
710.0000 -86.02609 -78.03700 7.98909 3.00277 -78.16006 1377.47509
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|
715.0000 -85.09388 -78.35469 6.73919 2.96436 -78.59421 1359.35801
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|
720.0000 -86.64355 -79.97429 6.66926 2.91391 -79.16445 1308.88813
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|
725.0000 -85.98539 -79.80508 6.18031 2.80295 -80.41858 1264.73941
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|
730.0000 -86.28507 -80.18706 6.09800 2.88097 -79.53678 1286.53571
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735.0000 -85.51353 -78.78084 6.73268 2.90290 -79.28882 1354.53354
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740.0000 -85.98461 -79.63966 6.34495 3.04749 -77.65456 1444.10662
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|
745.0000 -83.82000 -77.20742 6.61258 2.96874 -78.54464 1300.00564
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750.0000 -86.90283 -80.45158 6.45125 2.96133 -78.62846 1404.76713
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FREEZING PROCESS: loop number 4 T-loop= 1276.0000000000000
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main_MD> interactions number 4 at Temperature= 1276.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.61693 0.54094 0.02325
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|
force_rgl> df(natom) -0.61547 4.47790 4.38738
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|
755.0000 -86.10712 -80.60152 5.50560 2.75325 -80.98039 1203.09523
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|
760.0000 -85.87881 -78.96492 6.91389 2.84171 -79.98049 1255.19746
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|
765.0000 -85.98045 -79.14655 6.83390 3.00668 -78.11585 1391.98642
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|
770.0000 -85.23349 -80.17627 5.05722 2.84831 -79.90593 1261.25066
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|
775.0000 -88.30896 -81.91294 6.39603 2.66570 -81.96993 1072.17898
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|
780.0000 -84.94898 -79.74821 5.20077 2.70038 -81.57790 1189.97253
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|
785.0000 -83.63165 -78.72335 4.90831 2.88501 -79.49111 1314.79947
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|
790.0000 -85.94772 -79.47344 6.47429 2.90527 -79.26206 1312.51395
|
|
795.0000 -86.29928 -79.87956 6.41973 2.91587 -79.14232 1321.88756
|
|
800.0000 -86.77325 -80.12299 6.65026 2.80015 -80.45023 1208.33557
|
|
805.0000 -85.64191 -78.87733 6.76459 2.95274 -78.72558 1346.38957
|
|
810.0000 -85.22220 -78.24268 6.97953 2.96219 -78.61872 1367.94538
|
|
815.0000 -86.11939 -79.94147 6.17791 2.88765 -79.46127 1264.01614
|
|
820.0000 -86.40785 -80.62765 5.78020 2.80254 -80.42324 1205.92975
|
|
825.0000 -88.07341 -81.36872 6.70468 2.73505 -81.18611 1169.64473
|
|
830.0000 -86.45470 -80.57601 5.87869 2.79822 -80.47210 1215.16710
|
|
835.0000 -84.24206 -78.19053 6.05153 2.87241 -79.63353 1303.32499
|
|
840.0000 -87.78897 -81.21347 6.57550 2.89741 -79.35090 1314.43493
|
|
845.0000 -86.83513 -81.50241 5.33272 2.72431 -81.30743 1174.23433
|
|
850.0000 -85.75184 -79.01391 6.73793 2.83839 -80.01808 1322.54221
|
|
855.0000 -86.37829 -79.71894 6.65935 2.92645 -79.02274 1317.45737
|
|
860.0000 -87.10150 -80.33187 6.76963 2.86116 -79.76071 1254.68875
|
|
865.0000 -83.41352 -77.72245 5.69107 2.89041 -79.43000 1286.72488
|
|
870.0000 -86.92540 -79.92545 6.99995 2.89133 -79.41961 1275.31042
|
|
875.0000 -86.13928 -79.97974 6.15954 2.86295 -79.74041 1273.29067
|
|
880.0000 -86.50038 -80.46586 6.03452 2.91642 -79.13607 1360.07739
|
|
885.0000 -84.87629 -78.31278 6.56352 2.92632 -79.02416 1324.42621
|
|
890.0000 -83.98898 -78.30359 5.68539 3.06560 -77.44989 1449.31839
|
|
895.0000 -85.02540 -77.57741 7.44799 2.98707 -78.33755 1416.50862
|
|
900.0000 -85.49110 -79.71096 5.78014 2.98482 -78.36298 1406.09953
|
|
905.0000 -87.45459 -81.12430 6.33028 2.79330 -80.52767 1224.84319
|
|
910.0000 -87.33900 -80.94418 6.39482 2.72550 -81.29397 1201.33055
|
|
915.0000 -86.91211 -81.37224 5.53987 2.70658 -81.50790 1178.49161
|
|
920.0000 -84.56353 -78.17535 6.38818 2.79830 -80.47118 1261.06756
|
|
925.0000 -84.54222 -77.01428 7.52793 3.11523 -76.88894 1517.05912
|
|
930.0000 -83.78411 -77.09446 6.68965 3.07413 -77.35343 1449.52955
|
|
935.0000 -83.40650 -76.08546 7.32104 3.16804 -76.29200 1438.61850
|
|
940.0000 -86.59606 -80.85910 5.73696 2.92623 -79.02521 1315.18988
|
|
945.0000 -88.35876 -80.87229 7.48647 2.78360 -80.63733 1160.13286
|
|
950.0000 -86.54459 -80.14817 6.39643 2.79661 -80.49026 1218.58892
|
|
955.0000 -86.16235 -80.22514 5.93722 2.90127 -79.30726 1296.21644
|
|
960.0000 -85.67923 -80.59710 5.08212 2.81124 -80.32487 1201.01387
|
|
965.0000 -84.20776 -78.07437 6.13339 2.87940 -79.55453 1256.09193
|
|
970.0000 -85.63700 -80.42138 5.21562 2.95329 -78.71930 1290.76555
|
|
975.0000 -87.02196 -80.53144 6.49052 2.81939 -80.23281 1210.58443
|
|
980.0000 -83.43652 -77.36489 6.07163 2.87602 -79.59267 1235.01433
|
|
985.0000 -83.70779 -75.96750 7.74029 3.13053 -76.71602 1440.77587
|
|
990.0000 -84.56647 -76.92205 7.64442 3.11459 -76.89617 1498.69293
|
|
995.0000 -87.79220 -81.09578 6.69642 2.85964 -79.77786 1247.10500
|
|
1000.0000 -86.58961 -79.48306 7.10656 2.81159 -80.32092 1242.93680
|
|
FREEZING PROCESS: loop number 5 T-loop= 1251.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1251.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.29481 0.36503 -0.82323
|
|
force_rgl> df(natom) 0.15472 -3.56398 -0.57909
|
|
1005.0000 -85.40350 -78.45128 6.95223 2.86979 -79.66308 1303.35206
|
|
1010.0000 -86.99133 -81.86278 5.12855 2.84872 -79.90123 1321.31513
|
|
1015.0000 -85.96249 -80.85280 5.10969 2.67187 -81.90022 1119.24008
|
|
1020.0000 -87.08268 -80.36769 6.71499 2.73927 -81.13834 1173.10824
|
|
1025.0000 -87.00410 -80.97253 6.03157 2.78080 -80.66901 1231.89844
|
|
1030.0000 -87.69400 -81.90589 5.78811 2.70034 -81.57842 1158.06030
|
|
1035.0000 -87.50275 -80.71871 6.78404 2.71307 -81.43452 1214.20947
|
|
1040.0000 -87.61941 -82.00284 5.61657 2.76976 -80.79375 1223.79973
|
|
1045.0000 -87.71522 -81.74083 5.97439 2.71451 -81.41827 1127.12590
|
|
1050.0000 -87.24173 -80.69911 6.54262 2.72487 -81.30113 1183.15587
|
|
1055.0000 -85.10168 -78.92454 6.17714 2.82753 -80.14079 1224.25113
|
|
1060.0000 -86.17314 -80.08341 6.08973 2.92288 -79.06301 1315.21943
|
|
1065.0000 -86.60728 -80.84082 5.76646 2.85758 -79.80106 1268.68869
|
|
1070.0000 -86.23100 -79.10248 7.12852 2.85945 -79.77999 1258.64975
|
|
1075.0000 -86.19808 -81.15788 5.04020 2.73313 -81.20780 1120.78382
|
|
1080.0000 -86.14839 -80.08206 6.06633 2.75512 -80.95923 1199.56157
|
|
1085.0000 -86.07176 -79.99896 6.07280 2.86953 -79.66607 1328.03200
|
|
1090.0000 -88.06042 -80.45826 7.60215 2.75992 -80.90492 1214.40732
|
|
1095.0000 -84.77291 -78.69411 6.07880 2.87460 -79.60878 1253.55105
|
|
1100.0000 -85.70152 -80.89716 4.80436 2.86151 -79.75674 1283.91619
|
|
1105.0000 -87.56240 -81.10791 6.45450 2.79683 -80.48777 1230.33338
|
|
1110.0000 -86.66544 -80.57737 6.08808 2.81828 -80.24529 1250.98379
|
|
1115.0000 -86.71888 -81.73223 4.98665 2.78186 -80.65694 1166.97206
|
|
1120.0000 -86.37977 -80.38471 5.99506 2.74327 -81.09313 1206.10611
|
|
1125.0000 -85.01620 -77.40653 7.60967 2.87776 -79.57305 1352.80862
|
|
1130.0000 -84.57372 -78.51535 6.05837 2.96181 -78.62303 1324.45356
|
|
1135.0000 -86.54414 -80.36691 6.17722 2.91393 -79.16415 1313.60370
|
|
1140.0000 -86.52398 -80.19823 6.32575 2.82839 -80.13109 1261.96455
|
|
1145.0000 -85.71118 -79.47006 6.24112 2.84709 -79.91970 1226.05696
|
|
1150.0000 -84.91008 -77.93401 6.97607 2.91714 -79.12796 1341.45467
|
|
1155.0000 -85.28434 -77.97850 7.30584 3.08395 -77.24254 1495.27237
|
|
1160.0000 -85.11309 -78.45415 6.65894 3.02100 -77.95403 1358.88085
|
|
1165.0000 -86.26261 -80.09762 6.16499 2.84990 -79.88790 1213.08835
|
|
1170.0000 -84.57722 -77.86751 6.70971 2.95315 -78.72094 1368.48451
|
|
1175.0000 -88.79940 -80.88755 7.91185 2.85443 -79.83668 1257.76998
|
|
1180.0000 -86.83466 -80.99532 5.83933 2.71604 -81.40096 1140.22012
|
|
1185.0000 -86.28386 -79.82830 6.45556 2.81056 -80.33254 1263.32308
|
|
1190.0000 -85.38788 -79.48333 5.90456 2.87762 -79.57458 1301.88480
|
|
1195.0000 -85.42824 -78.34264 7.08560 2.99111 -78.29181 1413.04111
|
|
1200.0000 -85.65033 -79.97015 5.68018 2.95504 -78.69950 1302.92542
|
|
1205.0000 -87.18267 -81.31319 5.86947 2.74155 -81.11264 1167.44846
|
|
1210.0000 -87.10384 -80.66437 6.43947 2.79909 -80.46220 1205.82883
|
|
1215.0000 -85.24844 -78.35844 6.88999 2.87477 -79.60679 1281.42748
|
|
1220.0000 -85.05954 -78.68756 6.37197 2.98507 -78.36008 1364.18627
|
|
1225.0000 -85.98747 -79.67818 6.30929 3.00765 -78.10487 1421.31321
|
|
1230.0000 -86.95099 -78.87158 8.07941 2.91051 -79.20291 1296.95121
|
|
1235.0000 -87.96125 -81.63067 6.33058 2.83911 -80.00993 1235.90731
|
|
1240.0000 -87.29390 -81.87581 5.41809 2.74279 -81.09857 1190.34291
|
|
1245.0000 -86.79967 -81.34387 5.45580 2.67900 -81.81964 1099.27718
|
|
1250.0000 -86.28146 -80.65067 5.63079 2.75496 -80.96097 1177.80351
|
|
FREEZING PROCESS: loop number 6 T-loop= 1226.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1226.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.73331 -3.26928 0.37687
|
|
force_rgl> df(natom) 1.96423 0.93658 1.34994
|
|
1255.0000 -86.08876 -79.20283 6.88593 2.83405 -80.06713 1236.91836
|
|
1260.0000 -84.12840 -77.50830 6.62009 3.01651 -78.00473 1421.72628
|
|
1265.0000 -83.94010 -77.14074 6.79936 3.10565 -76.99719 1481.05030
|
|
1270.0000 -87.55469 -82.11686 5.43783 2.79789 -80.47579 1237.54917
|
|
1275.0000 -87.70338 -82.73545 4.96794 2.61300 -82.56563 1067.84551
|
|
1280.0000 -85.70783 -80.95619 4.75165 2.69204 -81.67222 1161.19676
|
|
1285.0000 -86.05062 -79.98589 6.06473 2.82169 -80.20678 1269.04983
|
|
1290.0000 -86.34169 -81.62046 4.72123 2.73556 -81.18028 1160.74099
|
|
1295.0000 -87.22279 -82.47687 4.74591 2.66788 -81.94527 1064.88722
|
|
1300.0000 -86.79255 -81.40483 5.38772 2.65939 -82.04119 1100.53286
|
|
1305.0000 -87.09371 -80.99968 6.09403 2.74566 -81.06610 1153.03050
|
|
1310.0000 -88.36968 -81.84386 6.52582 2.71907 -81.36671 1151.18202
|
|
1315.0000 -85.85170 -79.53327 6.31844 2.75698 -80.93824 1198.37962
|
|
1320.0000 -87.63791 -81.83101 5.80690 2.76741 -80.82034 1171.46580
|
|
1325.0000 -87.34293 -81.42003 5.92290 2.74741 -81.04636 1214.25640
|
|
1330.0000 -86.46050 -81.01882 5.44169 2.75515 -80.95893 1206.73913
|
|
1335.0000 -86.95302 -79.77588 7.17714 2.79080 -80.55591 1249.15688
|
|
1340.0000 -85.24719 -79.66729 5.57990 2.85289 -79.85409 1288.46455
|
|
1345.0000 -86.63005 -80.61121 6.01885 2.86990 -79.66188 1286.43567
|
|
1350.0000 -85.31343 -78.91307 6.40035 2.83252 -80.08437 1223.10446
|
|
1355.0000 -86.46701 -78.60015 7.86687 2.94394 -78.82498 1376.62137
|
|
1360.0000 -85.54356 -78.06710 7.47646 2.98123 -78.40350 1385.95742
|
|
1365.0000 -85.09018 -78.99874 6.09144 2.99053 -78.29843 1382.61687
|
|
1370.0000 -85.08333 -78.97639 6.10695 2.92570 -79.03122 1311.92465
|
|
1375.0000 -86.63088 -80.41136 6.21952 2.86461 -79.72161 1269.89956
|
|
1380.0000 -86.79848 -81.44374 5.35474 2.80657 -80.37773 1266.85255
|
|
1385.0000 -85.71401 -79.10994 6.60407 2.79885 -80.46493 1245.39599
|
|
1390.0000 -86.85423 -80.64702 6.20721 2.85106 -79.87479 1315.65490
|
|
1395.0000 -88.12699 -80.87769 7.24930 2.76331 -80.86667 1211.78565
|
|
1400.0000 -85.98603 -78.91359 7.07244 2.82095 -80.21514 1238.57137
|
|
1405.0000 -86.76060 -80.88574 5.87486 2.82061 -80.21900 1238.58552
|
|
1410.0000 -86.78490 -81.18508 5.59982 2.77807 -80.69980 1176.35420
|
|
1415.0000 -87.45423 -81.01203 6.44220 2.77004 -80.79060 1171.59907
|
|
1420.0000 -87.80680 -82.23083 5.57597 2.73850 -81.14711 1190.79979
|
|
1425.0000 -89.32679 -83.33608 5.99071 2.66999 -81.92140 1102.31148
|
|
1430.0000 -87.22915 -82.09469 5.13446 2.68513 -81.75027 1150.00537
|
|
1435.0000 -87.01499 -81.74587 5.26912 2.70931 -81.47701 1102.58887
|
|
1440.0000 -85.48396 -79.13030 6.35367 2.86508 -79.71633 1250.79821
|
|
1445.0000 -85.32590 -78.27867 7.04723 2.98870 -78.31906 1376.18837
|
|
1450.0000 -86.73943 -81.04754 5.69189 2.87492 -79.60511 1272.77020
|
|
1455.0000 -86.12959 -80.53606 5.59353 2.81474 -80.28535 1249.08095
|
|
1460.0000 -86.50622 -80.11542 6.39080 2.84135 -79.98454 1258.68930
|
|
1465.0000 -83.69437 -79.52137 4.17300 2.83591 -80.04601 1206.77958
|
|
1470.0000 -85.38819 -78.90411 6.48408 2.93091 -78.97232 1242.55025
|
|
1475.0000 -83.09497 -77.15652 5.93845 3.02322 -77.92893 1401.61374
|
|
1480.0000 -86.56157 -80.37000 6.19158 2.94115 -78.85658 1335.20928
|
|
1485.0000 -86.37581 -80.05048 6.32532 2.82665 -80.15075 1295.05305
|
|
1490.0000 -86.85180 -80.70846 6.14334 2.82295 -80.19259 1286.41027
|
|
1495.0000 -86.83833 -80.82891 6.00942 2.71619 -81.39924 1112.34772
|
|
1500.0000 -87.00843 -79.84010 7.16833 2.83332 -80.07538 1260.24188
|
|
FREEZING PROCESS: loop number 7 T-loop= 1201.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1201.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.17089 -0.14144 -2.78089
|
|
force_rgl> df(natom) -2.58250 -0.37076 2.23466
|
|
1505.0000 -86.24769 -79.71830 6.52940 2.84456 -79.94831 1277.31488
|
|
1510.0000 -87.08436 -80.63747 6.44689 2.75044 -81.01206 1218.94553
|
|
1515.0000 -86.33599 -80.13023 6.20576 2.76938 -80.79803 1177.95313
|
|
1520.0000 -84.83216 -79.08624 5.74591 2.87083 -79.65134 1263.54927
|
|
1525.0000 -86.04872 -79.98056 6.06816 2.91200 -79.18601 1288.61182
|
|
1530.0000 -87.05679 -79.12607 7.93072 2.85126 -79.87251 1265.77817
|
|
1535.0000 -85.32155 -79.69581 5.62575 2.90419 -79.27428 1326.84467
|
|
1540.0000 -87.04671 -81.31117 5.73554 2.83202 -80.09004 1257.24840
|
|
1545.0000 -87.71910 -82.47986 5.23924 2.68269 -81.77783 1155.97119
|
|
1550.0000 -86.34541 -80.30001 6.04540 2.72275 -81.32509 1210.30942
|
|
1555.0000 -88.01419 -81.03244 6.98175 2.79696 -80.48632 1209.62404
|
|
1560.0000 -87.09800 -81.83465 5.26335 2.70763 -81.49597 1116.58645
|
|
1565.0000 -86.73306 -81.13071 5.60236 2.72389 -81.31218 1165.28345
|
|
1570.0000 -85.67120 -80.32703 5.34417 2.80611 -80.38291 1203.85587
|
|
1575.0000 -87.68846 -81.48082 6.20764 2.71503 -81.41233 1119.38558
|
|
1580.0000 -87.99546 -82.07314 5.92232 2.73223 -81.21799 1177.44653
|
|
1585.0000 -86.89311 -81.81587 5.07723 2.69925 -81.59068 1183.12276
|
|
1590.0000 -87.71546 -82.48286 5.23260 2.65998 -82.03456 1135.20184
|
|
1595.0000 -85.85357 -80.99731 4.85626 2.67422 -81.87359 1144.21567
|
|
1600.0000 -88.05114 -82.85195 5.19919 2.73829 -81.14945 1172.40364
|
|
1605.0000 -87.35202 -81.58068 5.77133 2.64642 -82.18787 1117.12642
|
|
1610.0000 -86.76716 -81.18787 5.57929 2.74684 -81.05282 1184.47562
|
|
1615.0000 -85.16738 -79.25397 5.91341 2.87739 -79.57718 1307.01320
|
|
1620.0000 -85.19559 -79.56228 5.63330 2.89921 -79.33053 1291.02715
|
|
1625.0000 -85.42899 -80.18625 5.24274 2.81815 -80.24682 1215.48683
|
|
1630.0000 -85.75890 -78.48310 7.27579 2.93625 -78.91197 1340.44683
|
|
1635.0000 -86.95032 -79.86308 7.08723 3.02383 -77.92197 1409.61813
|
|
1640.0000 -85.82089 -80.63213 5.18876 2.75477 -80.96317 1172.72727
|
|
1645.0000 -86.97625 -81.19811 5.77813 2.68744 -81.72418 1160.91726
|
|
1650.0000 -86.26212 -80.40994 5.85217 2.85376 -79.84429 1238.82479
|
|
1655.0000 -85.43096 -79.19931 6.23165 2.84336 -79.96179 1244.61388
|
|
1660.0000 -84.82303 -79.12842 5.69461 2.89256 -79.40574 1303.25499
|
|
1665.0000 -84.92724 -79.65767 5.26957 2.91841 -79.11355 1349.59092
|
|
1670.0000 -85.92814 -79.79509 6.13305 2.89869 -79.33650 1315.29003
|
|
1675.0000 -87.60165 -81.02004 6.58161 2.75337 -80.97901 1182.10479
|
|
1680.0000 -85.94166 -80.72950 5.21216 2.80010 -80.45076 1195.32321
|
|
1685.0000 -86.20716 -80.94823 5.25893 2.82982 -80.11484 1253.52549
|
|
1690.0000 -86.13132 -81.38485 4.74648 2.70255 -81.55345 1125.52816
|
|
1695.0000 -87.21832 -82.49790 4.72042 2.65091 -82.13710 1100.46088
|
|
1700.0000 -87.73145 -82.44306 5.28839 2.61577 -82.53429 1110.42241
|
|
1705.0000 -87.71171 -82.28846 5.42325 2.64365 -82.21916 1128.57205
|
|
1710.0000 -85.79509 -80.44287 5.35221 2.70046 -81.57702 1071.84273
|
|
1715.0000 -86.86943 -80.80626 6.06317 2.72450 -81.30527 1135.60671
|
|
1720.0000 -87.69389 -81.21123 6.48266 2.83316 -80.07717 1306.50749
|
|
1725.0000 -87.44257 -83.86963 3.57294 2.59826 -82.73224 1106.61807
|
|
1730.0000 -88.61490 -83.14068 5.47422 2.55177 -83.25771 973.00496
|
|
1735.0000 -87.54209 -82.36785 5.17424 2.64451 -82.20939 1043.60951
|
|
1740.0000 -87.56187 -82.15714 5.40473 2.67460 -81.86929 1126.92485
|
|
1745.0000 -86.10199 -80.76984 5.33215 2.67577 -81.85608 1150.40122
|
|
1750.0000 -86.02970 -80.07948 5.95022 2.76614 -80.83464 1201.23518
|
|
FREEZING PROCESS: loop number 8 T-loop= 1176.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1176.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.50916 -0.22974 0.92951
|
|
force_rgl> df(natom) -1.22168 -0.46293 -2.50130
|
|
1755.0000 -87.90864 -81.17357 6.73508 2.86747 -79.68937 1256.36615
|
|
1760.0000 -86.72331 -80.23759 6.48572 2.81543 -80.27748 1225.52832
|
|
1765.0000 -87.54635 -81.05609 6.49026 2.73632 -81.17175 1191.18546
|
|
1770.0000 -86.39347 -81.09960 5.29387 2.75859 -80.91994 1197.30684
|
|
1775.0000 -85.69002 -80.36711 5.32291 2.77974 -80.68094 1207.79947
|
|
1780.0000 -87.14037 -81.32575 5.81462 2.82052 -80.21998 1214.07471
|
|
1785.0000 -86.46017 -80.71117 5.74900 2.77685 -80.71363 1250.14254
|
|
1790.0000 -87.48735 -82.41837 5.06898 2.67955 -81.81335 1077.90901
|
|
1795.0000 -88.02326 -83.02454 4.99871 2.61343 -82.56067 1005.90305
|
|
1800.0000 -87.34973 -81.57706 5.77267 2.56600 -83.09681 1014.47207
|
|
1805.0000 -87.07290 -81.20208 5.87082 2.79107 -80.55293 1255.14036
|
|
1810.0000 -86.39825 -80.40509 5.99316 2.73605 -81.17472 1133.32417
|
|
1815.0000 -86.83934 -80.99403 5.84531 2.70191 -81.56065 1152.07552
|
|
1820.0000 -86.86970 -81.60146 5.26824 2.72366 -81.31475 1137.11691
|
|
1825.0000 -87.36087 -80.76204 6.59884 2.73182 -81.22254 1218.16841
|
|
1830.0000 -87.01591 -81.65719 5.35872 2.72454 -81.30489 1181.20681
|
|
1835.0000 -84.15075 -77.69705 6.45370 2.87056 -79.65444 1294.24662
|
|
1840.0000 -84.98910 -77.47230 7.51680 3.01115 -78.06531 1396.01264
|
|
1845.0000 -86.86489 -81.97604 4.88885 2.89064 -79.42743 1275.36724
|
|
1850.0000 -87.68740 -81.29705 6.39035 2.59893 -82.72463 1017.99881
|
|
1855.0000 -84.74172 -79.32122 5.42051 2.82741 -80.14210 1288.30910
|
|
1860.0000 -86.69565 -79.54783 7.14782 2.91869 -79.11041 1319.00956
|
|
1865.0000 -85.79841 -80.69815 5.10026 2.81438 -80.28935 1229.81947
|
|
1870.0000 -86.95180 -80.98023 5.97157 2.77052 -80.78519 1184.40494
|
|
1875.0000 -85.69037 -80.66144 5.02893 2.74427 -81.08190 1210.68678
|
|
1880.0000 -86.24242 -81.31665 4.92577 2.70523 -81.52317 1049.45458
|
|
1885.0000 -86.19547 -80.45930 5.73617 2.73252 -81.21467 1193.96052
|
|
1890.0000 -87.08449 -80.91791 6.16658 2.74742 -81.04619 1183.94397
|
|
1895.0000 -86.69349 -80.91546 5.77803 2.73259 -81.21386 1211.83944
|
|
1900.0000 -86.40189 -81.15780 5.24410 2.71999 -81.35627 1123.31468
|
|
1905.0000 -85.53243 -79.24544 6.28699 2.86220 -79.74893 1267.24935
|
|
1910.0000 -86.95715 -80.64444 6.31272 2.86446 -79.72334 1227.66523
|
|
1915.0000 -87.34515 -81.36003 5.98512 2.76678 -80.82745 1142.54351
|
|
1920.0000 -86.95364 -80.92103 6.03261 2.69766 -81.60871 1145.88769
|
|
1925.0000 -87.33493 -81.91202 5.42290 2.74318 -81.09412 1208.89331
|
|
1930.0000 -87.52830 -82.37549 5.15280 2.60483 -82.65795 1069.80131
|
|
1935.0000 -87.31438 -82.27939 5.03499 2.62919 -82.38262 1109.51485
|
|
1940.0000 -86.67690 -79.98366 6.69324 2.83757 -80.02728 1266.87425
|
|
1945.0000 -87.30504 -81.64481 5.66024 2.72462 -81.30394 1159.45134
|
|
1950.0000 -87.64959 -82.68340 4.96620 2.67341 -81.88273 1140.96810
|
|
1955.0000 -87.19823 -80.46030 6.73794 2.72920 -81.25224 1182.93199
|
|
1960.0000 -86.92959 -80.41131 6.51828 2.86644 -79.70101 1308.17876
|
|
1965.0000 -87.29077 -80.89000 6.40077 2.83332 -80.07532 1264.45198
|
|
1970.0000 -88.93173 -83.18058 5.75115 2.72234 -81.32976 1145.78225
|
|
1975.0000 -86.30197 -81.23816 5.06381 2.70211 -81.55837 1118.05127
|
|
1980.0000 -85.88804 -79.75246 6.13558 2.77200 -80.76836 1139.34996
|
|
1985.0000 -87.86825 -82.92405 4.94420 2.73033 -81.23946 1180.11625
|
|
1990.0000 -88.41114 -84.29719 4.11396 2.58157 -82.92082 1004.57929
|
|
1995.0000 -87.80576 -83.94051 3.86525 2.50253 -83.81425 989.04259
|
|
2000.0000 -89.11606 -84.83237 4.28369 2.45358 -84.36745 927.11999
|
|
FREEZING PROCESS: loop number 9 T-loop= 1151.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1151.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01275 -1.61477 -0.28580
|
|
force_rgl> df(natom) 0.89090 -3.20593 -3.73025
|
|
2005.0000 -89.75091 -85.14691 4.60400 2.41836 -84.76557 898.65563
|
|
2010.0000 -88.96726 -84.54784 4.41942 2.41642 -84.78754 882.84786
|
|
2015.0000 -87.68163 -82.21311 5.46852 2.46498 -84.23860 967.38494
|
|
2020.0000 -87.43132 -82.72396 4.70737 2.58885 -82.83855 1030.88642
|
|
2025.0000 -87.20710 -81.63969 5.56741 2.65947 -82.04037 1130.53448
|
|
2030.0000 -87.34165 -81.12339 6.21826 2.68407 -81.76233 1105.06592
|
|
2035.0000 -87.81953 -81.88595 5.93359 2.73625 -81.17252 1165.56009
|
|
2040.0000 -86.29305 -81.80364 4.48941 2.67825 -81.82806 1093.57149
|
|
2045.0000 -86.77954 -81.43386 5.34567 2.66840 -81.93942 1164.73026
|
|
2050.0000 -87.88574 -82.97476 4.91098 2.71692 -81.39103 1109.72158
|
|
2055.0000 -86.94751 -80.83992 6.10759 2.61816 -82.50730 1102.26157
|
|
2060.0000 -87.15376 -82.14686 5.00691 2.73298 -81.20941 1172.07381
|
|
2065.0000 -88.19573 -82.91777 5.27796 2.66725 -81.95239 1143.72794
|
|
2070.0000 -89.17935 -83.70147 5.47787 2.54464 -83.33829 1064.29970
|
|
2075.0000 -87.65413 -83.60569 4.04844 2.52854 -83.52020 975.79158
|
|
2080.0000 -87.99131 -82.67321 5.31810 2.54947 -83.28365 967.99714
|
|
2085.0000 -86.92176 -81.50388 5.41788 2.60836 -82.61805 1098.75263
|
|
2090.0000 -85.95490 -81.12453 4.83036 2.75453 -80.96584 1185.48730
|
|
2095.0000 -86.55410 -80.29994 6.25417 2.78931 -80.57278 1176.49303
|
|
2100.0000 -88.01158 -81.86694 6.14464 2.69136 -81.67991 1112.78428
|
|
2105.0000 -86.11157 -79.29766 6.81391 2.82914 -80.12256 1189.90936
|
|
2110.0000 -86.67809 -80.60112 6.07697 2.82435 -80.17668 1251.39858
|
|
2115.0000 -87.72428 -82.03494 5.68935 2.73151 -81.22603 1181.34911
|
|
2120.0000 -87.85679 -81.83987 6.01692 2.75226 -80.99155 1160.59288
|
|
2125.0000 -86.65630 -80.77794 5.87836 2.70433 -81.53329 1110.68509
|
|
2130.0000 -86.53764 -80.85447 5.68317 2.81379 -80.29610 1201.88737
|
|
2135.0000 -86.97982 -79.66557 7.31425 2.79137 -80.54946 1223.61765
|
|
2140.0000 -87.28383 -81.42652 5.85731 2.83174 -80.09318 1257.06530
|
|
2145.0000 -87.38152 -81.24655 6.13497 2.70655 -81.50818 1146.21398
|
|
2150.0000 -87.19054 -81.11228 6.07826 2.69495 -81.63926 1139.04470
|
|
2155.0000 -87.59132 -82.42754 5.16378 2.62423 -82.43869 1103.91092
|
|
2160.0000 -87.55058 -82.37053 5.18005 2.54086 -83.38099 1012.69316
|
|
2165.0000 -87.73669 -81.99389 5.74280 2.59033 -82.82180 1053.60982
|
|
2170.0000 -87.06946 -81.83033 5.23913 2.74350 -81.09051 1119.41514
|
|
2175.0000 -87.96210 -83.35535 4.60675 2.62832 -82.39241 1025.81598
|
|
2180.0000 -86.61960 -80.37257 6.24703 2.70920 -81.47828 1154.28081
|
|
2185.0000 -86.22389 -79.77161 6.45228 2.89342 -79.39599 1284.96015
|
|
2190.0000 -85.34508 -79.61101 5.73407 2.83917 -80.00926 1237.27855
|
|
2195.0000 -85.23563 -80.17359 5.06204 2.87551 -79.59846 1266.10290
|
|
2200.0000 -86.61525 -80.92446 5.69079 2.75202 -80.99425 1191.13040
|
|
2205.0000 -87.91333 -82.03951 5.87382 2.66216 -82.00990 1148.33946
|
|
2210.0000 -87.96533 -82.20549 5.75984 2.63283 -82.34145 1098.06756
|
|
2215.0000 -86.13139 -81.45582 4.67557 2.72393 -81.31171 1155.68921
|
|
2220.0000 -85.91375 -80.76414 5.14961 2.70340 -81.54379 1150.05430
|
|
2225.0000 -84.27834 -79.08639 5.19195 2.84733 -79.91699 1198.23274
|
|
2230.0000 -86.61200 -80.14892 6.46308 2.91563 -79.14497 1254.63644
|
|
2235.0000 -88.40094 -82.66552 5.73543 2.76818 -80.81163 1161.83306
|
|
2240.0000 -87.04505 -82.48141 4.56364 2.49956 -83.84777 952.24570
|
|
2245.0000 -89.24341 -83.45966 5.78375 2.56456 -83.11314 1044.34829
|
|
2250.0000 -88.17340 -82.75052 5.42288 2.54155 -83.37312 1038.19482
|
|
FREEZING PROCESS: loop number 10 T-loop= 1126.0000000000000
|
|
main_MD> interactions number 10 at Temperature= 1126.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.29565 -0.88835 0.47647
|
|
force_rgl> df(natom) 1.24111 -0.52316 2.80211
|
|
2255.0000 -87.05799 -82.43117 4.62681 2.58806 -82.84747 1037.73694
|
|
2260.0000 -88.05329 -83.25824 4.79505 2.60559 -82.64937 1032.05338
|
|
2265.0000 -86.56731 -80.98439 5.58292 2.68271 -81.77766 1184.01872
|
|
2270.0000 -87.43184 -81.52687 5.90498 2.69652 -81.62155 1160.05966
|
|
2275.0000 -88.27269 -82.25283 6.01986 2.69500 -81.63878 1168.16815
|
|
2280.0000 -87.91516 -82.57343 5.34173 2.57590 -82.98491 1014.26112
|
|
2285.0000 -88.92574 -85.28286 3.64288 2.50745 -83.75862 998.18938
|
|
2290.0000 -88.13114 -83.61150 4.51964 2.50283 -83.81078 983.39257
|
|
2295.0000 -87.17077 -82.09218 5.07859 2.59615 -82.75598 1088.50128
|
|
2300.0000 -86.72524 -80.57905 6.14619 2.74517 -81.07164 1218.24214
|
|
2305.0000 -87.08017 -80.70062 6.37955 2.73855 -81.14653 1197.33120
|
|
2310.0000 -88.86030 -82.42131 6.43899 2.71736 -81.38599 1149.91950
|
|
2315.0000 -87.26750 -82.31204 4.95546 2.67071 -81.91329 1163.91059
|
|
2320.0000 -86.15643 -80.47026 5.68617 2.73892 -81.14229 1177.34379
|
|
2325.0000 -87.18168 -81.22840 5.95328 2.69812 -81.60353 1099.46814
|
|
2330.0000 -87.26706 -80.86124 6.40582 2.73213 -81.21907 1163.55827
|
|
2335.0000 -86.31885 -79.88578 6.43307 2.83812 -80.02110 1245.74872
|
|
2340.0000 -85.79416 -79.87504 5.91912 2.85888 -79.78643 1281.20052
|
|
2345.0000 -87.77988 -81.56079 6.21909 2.75480 -80.96282 1181.71452
|
|
2350.0000 -85.64572 -79.44968 6.19604 2.83459 -80.06097 1255.65629
|
|
2355.0000 -87.72243 -81.93318 5.78925 2.73487 -81.18806 1202.35747
|
|
2360.0000 -88.34969 -83.74018 4.60951 2.61581 -82.53387 1124.76468
|
|
2365.0000 -86.88058 -81.32297 5.55761 2.64048 -82.25496 1069.73838
|
|
2370.0000 -86.71111 -81.90667 4.80444 2.73596 -81.17573 1147.02864
|
|
2375.0000 -87.81681 -82.34010 5.47671 2.58443 -82.88853 1002.16810
|
|
2380.0000 -88.08645 -83.52117 4.56528 2.58703 -82.85907 1015.69424
|
|
2385.0000 -88.73784 -83.30335 5.43449 2.63287 -82.34100 1104.83691
|
|
2390.0000 -87.97668 -82.88335 5.09333 2.56336 -83.12664 1047.91971
|
|
2395.0000 -86.70392 -80.19218 6.51173 2.66275 -82.00331 1118.15981
|
|
2400.0000 -85.20063 -78.86762 6.33301 2.89467 -79.38185 1301.71552
|
|
2405.0000 -85.82988 -80.15431 5.67557 2.89213 -79.41065 1277.11756
|
|
2410.0000 -85.12330 -79.08745 6.03585 2.87004 -79.66029 1266.24535
|
|
2415.0000 -87.14558 -81.46287 5.68271 2.73336 -81.20520 1210.99168
|
|
2420.0000 -87.15140 -82.07379 5.07761 2.68492 -81.75262 1149.26801
|
|
2425.0000 -86.64276 -81.34007 5.30269 2.69011 -81.69400 1114.66745
|
|
2430.0000 -86.71199 -80.21980 6.49219 2.72360 -81.31543 1128.60681
|
|
2435.0000 -85.26505 -80.08176 5.18328 2.77869 -80.69283 1203.23290
|
|
2440.0000 -86.15414 -79.16901 6.98513 2.84943 -79.89324 1250.45218
|
|
2445.0000 -84.63243 -80.07653 4.55590 2.92120 -79.08202 1263.19512
|
|
2450.0000 -87.52279 -83.00924 4.51355 2.74528 -81.07044 1096.82888
|
|
2455.0000 -87.45215 -81.79214 5.66001 2.62725 -82.40452 1062.17809
|
|
2460.0000 -85.95319 -81.34908 4.60411 2.77420 -80.74356 1198.92575
|
|
2465.0000 -86.51538 -81.47701 5.03836 2.69167 -81.67637 1109.03383
|
|
2470.0000 -86.93722 -81.93864 4.99857 2.66844 -81.93899 1077.97503
|
|
2475.0000 -87.10540 -80.72299 6.38241 2.75087 -81.00728 1191.67969
|
|
2480.0000 -87.28463 -81.80667 5.47797 2.71036 -81.46509 1252.81253
|
|
2485.0000 -88.89857 -83.17035 5.72822 2.62433 -82.43749 1124.71204
|
|
2490.0000 -88.23082 -82.59999 5.63083 2.63419 -82.32606 1174.23447
|
|
2495.0000 -87.96813 -81.69824 6.26989 2.70111 -81.56967 1142.02454
|
|
2500.0000 -87.04611 -81.20721 5.83890 2.64692 -82.18219 1123.97551
|
|
FREEZING PROCESS: loop number 11 T-loop= 1101.0000000000000
|
|
main_MD> interactions number 11 at Temperature= 1101.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30941 -2.61188 2.06185
|
|
force_rgl> df(natom) 1.89848 0.16062 -0.47853
|
|
2505.0000 -88.39578 -83.20188 5.19391 2.64131 -82.24556 1131.10261
|
|
2510.0000 -87.40381 -82.07673 5.32708 2.58832 -82.84457 1078.64308
|
|
2515.0000 -86.95795 -81.81719 5.14076 2.66582 -81.96855 1064.22569
|
|
2520.0000 -85.75484 -79.11725 6.63759 2.79212 -80.54106 1160.04560
|
|
2525.0000 -86.99872 -81.23910 5.75962 2.83951 -80.00541 1216.27954
|
|
2530.0000 -88.37880 -83.15168 5.22712 2.62291 -82.45362 1078.50038
|
|
2535.0000 -89.29197 -83.43136 5.86062 2.55995 -83.16516 1072.42877
|
|
2540.0000 -88.13948 -83.62321 4.51628 2.58467 -82.88579 1058.51515
|
|
2545.0000 -89.24491 -83.23966 6.00525 2.59224 -82.80026 1051.52053
|
|
2550.0000 -88.10846 -83.14116 4.96730 2.57893 -82.95068 1046.81991
|
|
2555.0000 -87.13704 -81.54276 5.59428 2.58097 -82.92759 1068.48893
|
|
2560.0000 -88.01331 -82.72654 5.28677 2.65405 -82.10158 1093.61366
|
|
2565.0000 -87.17232 -82.89898 4.27333 2.58737 -82.85531 1080.61026
|
|
2570.0000 -87.18348 -83.59215 3.59132 2.55132 -83.26277 1016.86571
|
|
2575.0000 -87.21165 -81.72391 5.48773 2.60746 -82.62816 1024.24588
|
|
2580.0000 -87.90391 -82.80012 5.10379 2.64906 -82.15800 1139.37890
|
|
2585.0000 -87.30664 -83.66093 3.64571 2.59218 -82.80094 1028.96308
|
|
2590.0000 -87.14587 -82.74991 4.39595 2.54244 -83.36311 971.29867
|
|
2595.0000 -88.13998 -83.16548 4.97450 2.57871 -82.95315 1044.20079
|
|
2600.0000 -87.09543 -81.97924 5.11619 2.60102 -82.70101 1058.48853
|
|
2605.0000 -88.81488 -83.10458 5.71030 2.63043 -82.36859 1078.29902
|
|
2610.0000 -88.02903 -83.16002 4.86901 2.59623 -82.75507 1073.29473
|
|
2615.0000 -87.29502 -82.30398 4.99104 2.59697 -82.74671 1020.45501
|
|
2620.0000 -87.29019 -82.83628 4.45391 2.60284 -82.68041 1006.55662
|
|
2625.0000 -88.41921 -83.04875 5.37046 2.50329 -83.80564 951.13492
|
|
2630.0000 -87.88205 -82.00152 5.88054 2.63403 -82.32783 1115.12969
|
|
2635.0000 -86.44437 -81.46766 4.97671 2.67469 -81.86834 1106.23598
|
|
2640.0000 -85.10905 -80.30170 4.80735 2.79650 -80.49155 1210.79712
|
|
2645.0000 -86.78346 -81.67585 5.10761 2.77486 -80.73609 1211.81866
|
|
2650.0000 -86.47455 -81.80476 4.66979 2.68099 -81.79714 1084.64234
|
|
2655.0000 -87.01864 -82.59610 4.42254 2.60919 -82.60864 1080.90781
|
|
2660.0000 -88.98090 -84.32593 4.65497 2.45799 -84.31762 950.84430
|
|
2665.0000 -86.80039 -82.45576 4.34463 2.61421 -82.55194 1090.79988
|
|
2670.0000 -88.28122 -82.26384 6.01738 2.66249 -82.00624 1086.64281
|
|
2675.0000 -87.99128 -82.16032 5.83096 2.57611 -82.98259 1022.19297
|
|
2680.0000 -87.55450 -81.62860 5.92591 2.69639 -81.62307 1183.82180
|
|
2685.0000 -87.03083 -82.38002 4.65081 2.60531 -82.65245 1071.18264
|
|
2690.0000 -88.13633 -83.00741 5.12892 2.60516 -82.65414 1098.00829
|
|
2695.0000 -87.05768 -81.38200 5.67568 2.64556 -82.19758 1095.87547
|
|
2700.0000 -87.22105 -81.54118 5.67987 2.71004 -81.46871 1111.98313
|
|
2705.0000 -87.48273 -80.39867 7.08406 2.73516 -81.18481 1171.90998
|
|
2710.0000 -87.20179 -82.49239 4.70941 2.69371 -81.65328 1149.17495
|
|
2715.0000 -86.20963 -82.12469 4.08494 2.68495 -81.75233 1099.20547
|
|
2720.0000 -88.19836 -82.41854 5.77982 2.58583 -82.87269 1048.08707
|
|
2725.0000 -86.54969 -81.96885 4.58085 2.65141 -82.13139 1111.74664
|
|
2730.0000 -87.19258 -82.32405 4.86853 2.66743 -81.95037 1133.51483
|
|
2735.0000 -87.33522 -81.84313 5.49210 2.63113 -82.36060 1064.07324
|
|
2740.0000 -87.12015 -82.21000 4.91015 2.71593 -81.40215 1169.85461
|
|
2745.0000 -89.09149 -83.92763 5.16386 2.62405 -82.44066 1096.81466
|
|
2750.0000 -87.32560 -81.68990 5.63570 2.57895 -82.95040 1022.85667
|
|
FREEZING PROCESS: loop number 12 T-loop= 1076.0000000000000
|
|
main_MD> interactions number 12 at Temperature= 1076.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.88656 -0.01485 2.37649
|
|
force_rgl> df(natom) -1.83212 -2.60953 0.05977
|
|
2755.0000 -87.88217 -81.84775 6.03442 2.76463 -80.85172 1204.34612
|
|
2760.0000 -87.77955 -83.08301 4.69654 2.59252 -82.79707 1052.97729
|
|
2765.0000 -88.58281 -82.45560 6.12720 2.60004 -82.71209 1064.49126
|
|
2770.0000 -85.58982 -81.07192 4.51790 2.68113 -81.79547 1127.02049
|
|
2775.0000 -86.50938 -80.85708 5.65230 2.70456 -81.53074 1099.66158
|
|
2780.0000 -86.05391 -81.09957 4.95434 2.74494 -81.07423 1164.22302
|
|
2785.0000 -87.84020 -82.85509 4.98511 2.67127 -81.90701 1129.59216
|
|
2790.0000 -88.77129 -83.35742 5.41388 2.55023 -83.27501 1001.44298
|
|
2795.0000 -87.41518 -81.30439 6.11079 2.63514 -82.31534 1073.92515
|
|
2800.0000 -87.59374 -82.53200 5.06174 2.60846 -82.61693 1130.29483
|
|
2805.0000 -87.65247 -82.22243 5.43004 2.62447 -82.43595 1077.77732
|
|
2810.0000 -88.86019 -83.64795 5.21224 2.54700 -83.31156 1035.28521
|
|
2815.0000 -87.81505 -82.57810 5.23695 2.64339 -82.22206 1135.16061
|
|
2820.0000 -88.58889 -82.97013 5.61876 2.59709 -82.74544 1050.01755
|
|
2825.0000 -87.81343 -82.93478 4.87865 2.57900 -82.94989 1028.30560
|
|
2830.0000 -89.47313 -83.88735 5.58578 2.60749 -82.62790 1060.62487
|
|
2835.0000 -88.56351 -84.48010 4.08341 2.51804 -83.63895 1032.02910
|
|
2840.0000 -88.58950 -82.90512 5.68438 2.50896 -83.74154 1005.11815
|
|
2845.0000 -88.30252 -82.82194 5.48058 2.58028 -82.93538 1002.11683
|
|
2850.0000 -87.60071 -83.29842 4.30230 2.58155 -82.92102 1055.98122
|
|
2855.0000 -88.16362 -84.04413 4.11948 2.58979 -82.82793 1065.23486
|
|
2860.0000 -88.64586 -83.87322 4.77264 2.51584 -83.66379 1003.94268
|
|
2865.0000 -88.02790 -82.17045 5.85745 2.57476 -82.99778 1058.85703
|
|
2870.0000 -87.95448 -82.02201 5.93247 2.61064 -82.59230 1066.15302
|
|
2875.0000 -87.39506 -83.03204 4.36302 2.62273 -82.45561 1129.72580
|
|
2880.0000 -88.42097 -81.97581 6.44516 2.67879 -81.82194 1187.32278
|
|
2885.0000 -86.57695 -81.80532 4.77163 2.61831 -82.50556 1079.78375
|
|
2890.0000 -87.46367 -81.30419 6.15949 2.64999 -82.14746 1123.59089
|
|
2895.0000 -88.19427 -82.91590 5.27837 2.57353 -83.01170 1097.86277
|
|
2900.0000 -88.35624 -83.52688 4.82936 2.54371 -83.34874 996.71177
|
|
2905.0000 -89.11937 -83.52303 5.59634 2.58565 -82.87474 1072.48809
|
|
2910.0000 -89.41956 -84.57340 4.84617 2.53181 -83.48322 993.82100
|
|
2915.0000 -87.69530 -82.82608 4.86922 2.56653 -83.09084 1038.84912
|
|
2920.0000 -88.29450 -83.52490 4.76960 2.58282 -82.90672 1027.28295
|
|
2925.0000 -88.97719 -83.43055 5.54664 2.59197 -82.80332 1062.33431
|
|
2930.0000 -87.98099 -82.97494 5.00605 2.51998 -83.61702 941.01499
|
|
2935.0000 -87.67409 -82.18839 5.48569 2.60493 -82.65676 1032.65834
|
|
2940.0000 -86.61161 -80.89774 5.71388 2.73025 -81.24037 1151.24721
|
|
2945.0000 -87.24440 -81.70380 5.54059 2.70991 -81.47025 1159.53357
|
|
2950.0000 -87.33302 -81.49352 5.83949 2.67116 -81.90825 1138.14246
|
|
2955.0000 -87.26183 -81.41516 5.84667 2.74759 -81.04431 1178.38408
|
|
2960.0000 -87.14040 -82.21678 4.92362 2.64461 -82.20832 1091.24540
|
|
2965.0000 -88.23275 -82.89559 5.33716 2.62958 -82.37813 1082.83648
|
|
2970.0000 -87.12651 -81.52301 5.60350 2.61526 -82.54002 1081.48369
|
|
2975.0000 -86.25898 -79.96726 6.29172 2.86983 -79.66269 1224.78529
|
|
2980.0000 -87.97872 -81.61855 6.36017 2.77585 -80.72485 1221.79745
|
|
2985.0000 -88.67289 -83.47394 5.19894 2.63539 -82.31250 1079.91129
|
|
2990.0000 -88.48558 -82.60526 5.88032 2.62043 -82.48165 1097.29374
|
|
2995.0000 -87.22073 -81.82402 5.39671 2.59346 -82.78647 1060.44656
|
|
3000.0000 -88.59690 -82.57799 6.01891 2.69655 -81.62125 1139.88995
|
|
FREEZING PROCESS: loop number 13 T-loop= 1051.0000000000000
|
|
main_MD> interactions number 13 at Temperature= 1051.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.68816 2.95101 2.91347
|
|
force_rgl> df(natom) 0.60122 2.41242 -1.44489
|
|
3005.0000 -87.14019 -81.32444 5.81575 2.68531 -81.74828 1170.45498
|
|
3010.0000 -87.12440 -82.75847 4.36592 2.69774 -81.60774 1136.54019
|
|
3015.0000 -87.78921 -82.06424 5.72497 2.61452 -82.54834 1010.41856
|
|
3020.0000 -88.00842 -84.12143 3.88699 2.57916 -82.94807 1009.22227
|
|
3025.0000 -87.55030 -82.92769 4.62262 2.57012 -83.05019 1032.15278
|
|
3030.0000 -88.62111 -83.21574 5.40537 2.61702 -82.52013 1040.39139
|
|
3035.0000 -86.61268 -82.22269 4.38998 2.60263 -82.68282 1050.08172
|
|
3040.0000 -87.68818 -81.86603 5.82215 2.65097 -82.13643 1088.77153
|
|
3045.0000 -87.05862 -81.47334 5.58527 2.68530 -81.74843 1126.33213
|
|
3050.0000 -88.35332 -82.77087 5.58245 2.59385 -82.78201 1076.66009
|
|
3055.0000 -86.64049 -81.64723 4.99326 2.63290 -82.34060 1100.89989
|
|
3060.0000 -87.39743 -81.18382 6.21361 2.75419 -80.96975 1157.25058
|
|
3065.0000 -87.87752 -83.05309 4.82443 2.57994 -82.93929 1034.17862
|
|
3070.0000 -88.04955 -83.26146 4.78809 2.57845 -82.95607 1086.31978
|
|
3075.0000 -87.98869 -83.43836 4.55033 2.51414 -83.68293 1026.49680
|
|
3080.0000 -88.92176 -82.40273 6.51903 2.60460 -82.66049 1041.13533
|
|
3085.0000 -87.73495 -82.91462 4.82033 2.61637 -82.52753 1096.83236
|
|
3090.0000 -87.12252 -82.02968 5.09284 2.64869 -82.16222 1128.21314
|
|
3095.0000 -87.47186 -82.71894 4.75292 2.63826 -82.28001 1116.70038
|
|
3100.0000 -87.63727 -82.87235 4.76492 2.57652 -82.97791 1071.92059
|
|
3105.0000 -88.26344 -83.78030 4.48313 2.54551 -83.32841 996.18893
|
|
3110.0000 -87.99756 -83.88991 4.10766 2.50343 -83.80404 981.24956
|
|
3115.0000 -88.62332 -84.63119 3.99213 2.46692 -84.21667 939.65630
|
|
3120.0000 -89.31927 -84.15451 5.16476 2.48220 -84.04399 960.13260
|
|
3125.0000 -89.12972 -84.88163 4.24809 2.46249 -84.26682 970.53739
|
|
3130.0000 -89.75531 -84.68668 5.06863 2.40037 -84.96896 878.35471
|
|
3135.0000 -88.90747 -83.69980 5.20767 2.51671 -83.65397 980.37104
|
|
3140.0000 -87.82906 -83.89228 3.93678 2.52251 -83.58841 970.24590
|
|
3145.0000 -87.93123 -83.37290 4.55833 2.50993 -83.73062 970.59467
|
|
3150.0000 -88.33147 -83.98300 4.34847 2.56439 -83.11500 1061.54234
|
|
3155.0000 -88.16597 -83.24909 4.91688 2.49922 -83.85156 949.45248
|
|
3160.0000 -89.39623 -83.67531 5.72092 2.49307 -83.92112 964.58096
|
|
3165.0000 -87.79314 -82.09587 5.69727 2.54768 -83.30386 996.65711
|
|
3170.0000 -87.94253 -82.38663 5.55590 2.65783 -82.05892 1122.79281
|
|
3175.0000 -86.10846 -81.17595 4.93251 2.62400 -82.44129 1093.19836
|
|
3180.0000 -86.38112 -81.47373 4.90739 2.70971 -81.47253 1134.61999
|
|
3185.0000 -87.27067 -81.80985 5.46082 2.67802 -81.83066 1091.06559
|
|
3190.0000 -88.06210 -80.80981 7.25228 2.69156 -81.67764 1155.18526
|
|
3195.0000 -87.77590 -83.27752 4.49838 2.65048 -82.14191 1098.66277
|
|
3200.0000 -88.06174 -83.80412 4.25762 2.52327 -83.57984 1037.70326
|
|
3205.0000 -87.57691 -82.38186 5.19505 2.64280 -82.22880 1092.50381
|
|
3210.0000 -87.89563 -82.13881 5.75683 2.64587 -82.19407 1095.59215
|
|
3215.0000 -87.18992 -82.09776 5.09216 2.61215 -82.57520 1030.48199
|
|
3220.0000 -89.67035 -82.96287 6.70748 2.58674 -82.86234 1063.08888
|
|
3225.0000 -86.93333 -81.98248 4.95085 2.64369 -82.21871 1071.25213
|
|
3230.0000 -87.29408 -81.50679 5.78729 2.71292 -81.43625 1164.81061
|
|
3235.0000 -88.29739 -82.19631 6.10108 2.64768 -82.17360 1071.14487
|
|
3240.0000 -88.60976 -82.92429 5.68547 2.65412 -82.10080 1109.27532
|
|
3245.0000 -87.55693 -81.36685 6.19008 2.62722 -82.40490 1051.61679
|
|
3250.0000 -87.88403 -82.90423 4.97980 2.66175 -82.01460 1123.48164
|
|
FREEZING PROCESS: loop number 14 T-loop= 1026.0000000000000
|
|
main_MD> interactions number 14 at Temperature= 1026.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.44532 -0.29416 -0.58439
|
|
force_rgl> df(natom) -2.32365 1.00403 -1.95361
|
|
3255.0000 -88.74929 -83.97435 4.77494 2.56068 -83.15694 1078.97036
|
|
3260.0000 -88.39367 -84.21442 4.17926 2.50193 -83.82101 967.91659
|
|
3265.0000 -90.43729 -84.68889 5.74839 2.50309 -83.80788 981.32560
|
|
3270.0000 -88.48743 -83.80576 4.68167 2.45593 -84.34094 984.47803
|
|
3275.0000 -88.11554 -83.36715 4.74839 2.50604 -83.77452 1029.19171
|
|
3280.0000 -88.43378 -82.77417 5.65962 2.61450 -82.54861 1125.09588
|
|
3285.0000 -87.94710 -82.04091 5.90619 2.62228 -82.46064 1121.31702
|
|
3290.0000 -87.96365 -82.71604 5.24761 2.58849 -82.84259 999.73118
|
|
3295.0000 -87.24129 -81.66844 5.57285 2.65260 -82.11802 1070.88302
|
|
3300.0000 -88.17701 -81.58912 6.58788 2.65895 -82.04626 1104.38207
|
|
3305.0000 -87.76595 -82.50102 5.26493 2.69282 -81.66340 1129.87148
|
|
3310.0000 -87.81234 -82.78029 5.03205 2.57535 -82.99113 981.37716
|
|
3315.0000 -87.57291 -82.68922 4.88369 2.62704 -82.40685 1092.88728
|
|
3320.0000 -85.69503 -81.01196 4.68308 2.70956 -81.47415 1100.03828
|
|
3325.0000 -88.88329 -83.36596 5.51733 2.62457 -82.43478 1066.39082
|
|
3330.0000 -87.43859 -82.11476 5.32383 2.54379 -83.34780 1027.48670
|
|
3335.0000 -87.24927 -82.18854 5.06074 2.66658 -81.96000 1128.84186
|
|
3340.0000 -87.20117 -81.44430 5.75687 2.66324 -81.99772 1094.29369
|
|
3345.0000 -86.63068 -81.45097 5.17971 2.73535 -81.18263 1132.00061
|
|
3350.0000 -89.00890 -84.38158 4.62731 2.50374 -83.80050 948.29514
|
|
3355.0000 -88.93694 -84.13545 4.80149 2.46483 -84.24028 929.18608
|
|
3360.0000 -89.83981 -84.24518 5.59463 2.53830 -83.40991 1042.77243
|
|
3365.0000 -89.09443 -84.50618 4.58825 2.55198 -83.25533 1044.05568
|
|
3370.0000 -88.75409 -83.46901 5.28508 2.52448 -83.56607 1018.25598
|
|
3375.0000 -86.58347 -82.38201 4.20146 2.59424 -82.77757 1040.87297
|
|
3380.0000 -88.43432 -83.66260 4.77172 2.56869 -83.06639 974.42153
|
|
3385.0000 -87.60659 -82.98884 4.61775 2.50461 -83.79073 983.43746
|
|
3390.0000 -87.82363 -82.95933 4.86430 2.51207 -83.70643 1033.86164
|
|
3395.0000 -87.06748 -82.15306 4.91442 2.62586 -82.42025 1089.54716
|
|
3400.0000 -88.44190 -83.29923 5.14266 2.64715 -82.17953 1054.50526
|
|
3405.0000 -87.80008 -83.28992 4.51016 2.54625 -83.32005 989.64761
|
|
3410.0000 -89.36871 -83.56920 5.79951 2.56821 -83.07181 1007.61385
|
|
3415.0000 -87.63452 -82.99678 4.63773 2.55183 -83.25703 1016.92859
|
|
3420.0000 -88.74004 -84.03725 4.70278 2.53333 -83.46603 1016.29301
|
|
3425.0000 -86.86645 -81.80360 5.06285 2.61176 -82.57957 1074.74421
|
|
3430.0000 -88.89653 -84.36722 4.52930 2.61645 -82.52664 1125.38953
|
|
3435.0000 -88.32607 -83.48550 4.84057 2.50031 -83.83934 957.22510
|
|
3440.0000 -88.80623 -84.73781 4.06842 2.48393 -84.02447 954.57629
|
|
3445.0000 -88.58548 -83.76489 4.82060 2.46973 -84.18499 977.62534
|
|
3450.0000 -88.20390 -84.25289 3.95101 2.56785 -83.07595 1076.23130
|
|
3455.0000 -87.98820 -83.31163 4.67657 2.52312 -83.58148 998.14488
|
|
3460.0000 -89.13124 -83.77754 5.35371 2.54948 -83.28353 1042.00406
|
|
3465.0000 -88.38631 -84.30074 4.08557 2.48047 -84.06354 958.71234
|
|
3470.0000 -87.36368 -82.38877 4.97491 2.47182 -84.16135 959.06939
|
|
3475.0000 -88.56811 -84.50699 4.06111 2.59923 -82.72118 1049.04505
|
|
3480.0000 -89.21076 -84.21820 4.99256 2.44061 -84.51413 906.68708
|
|
3485.0000 -87.49596 -81.51746 5.97850 2.56727 -83.08248 1039.23700
|
|
3490.0000 -88.12179 -83.13004 4.99175 2.65758 -82.06167 1087.43890
|
|
3495.0000 -89.74480 -82.97129 6.77351 2.61154 -82.58208 1057.46656
|
|
3500.0000 -89.30611 -85.02261 4.28349 2.48260 -84.03948 960.22368
|
|
FREEZING PROCESS: loop number 15 T-loop= 1001.0000000000000
|
|
main_MD> interactions number 15 at Temperature= 1001.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.58516 -0.33077 2.57917
|
|
force_rgl> df(natom) -1.00091 5.03465 0.67655
|
|
3505.0000 -88.46523 -84.50608 3.95915 2.44461 -84.46888 961.52100
|
|
3510.0000 -88.89745 -84.08896 4.80849 2.47514 -84.12380 960.35504
|
|
3515.0000 -88.32575 -82.33966 5.98609 2.51145 -83.71340 930.65529
|
|
3520.0000 -88.11173 -82.56108 5.55065 2.61228 -82.57374 1069.82367
|
|
3525.0000 -88.37701 -83.64943 4.72757 2.53974 -83.39358 1032.33416
|
|
3530.0000 -87.97318 -82.69554 5.27764 2.59422 -82.77787 1061.47877
|
|
3535.0000 -87.87507 -81.77532 6.09975 2.60999 -82.59964 1011.55804
|
|
3540.0000 -89.58936 -83.74798 5.84138 2.59969 -82.71601 1094.79920
|
|
3545.0000 -88.23288 -84.43741 3.79547 2.47488 -84.12670 936.61176
|
|
3550.0000 -87.57191 -81.65732 5.91459 2.59004 -82.82508 1082.97106
|
|
3555.0000 -88.14138 -80.79603 7.34535 2.74138 -81.11456 1209.72866
|
|
3560.0000 -87.76505 -83.24256 4.52249 2.68371 -81.76630 1137.92724
|
|
3565.0000 -88.74177 -83.51506 5.22671 2.53733 -83.42089 1016.95496
|
|
3570.0000 -87.69628 -83.19853 4.49774 2.44885 -84.42091 951.60074
|
|
3575.0000 -87.90200 -83.41169 4.49031 2.52323 -83.58023 1025.84028
|
|
3580.0000 -86.79386 -81.82437 4.96949 2.66542 -81.97309 1120.45675
|
|
3585.0000 -88.09491 -82.91533 5.17958 2.60174 -82.69282 1026.67068
|
|
3590.0000 -87.18137 -82.37828 4.80309 2.59865 -82.72778 1032.92586
|
|
3595.0000 -87.94024 -81.61546 6.32479 2.61917 -82.49584 1041.60602
|
|
3600.0000 -85.59479 -79.61439 5.98040 2.74521 -81.07127 1124.54928
|
|
3605.0000 -88.07930 -81.90911 6.17019 2.78446 -80.62755 1175.24002
|
|
3610.0000 -87.56766 -83.33659 4.23107 2.55066 -83.27019 1001.23402
|
|
3615.0000 -88.14898 -83.65335 4.49563 2.53401 -83.45843 1005.22344
|
|
3620.0000 -87.23680 -83.01290 4.22389 2.59304 -82.79122 1055.14789
|
|
3625.0000 -88.27283 -84.25371 4.01912 2.50269 -83.81242 959.52739
|
|
3630.0000 -89.72409 -84.92455 4.79953 2.37364 -85.27104 892.93914
|
|
3635.0000 -88.63195 -82.67593 5.95602 2.52850 -83.52072 1001.77962
|
|
3640.0000 -89.50140 -84.25997 5.24143 2.57060 -83.04480 1026.65448
|
|
3645.0000 -89.53885 -84.61405 4.92480 2.44428 -84.47261 888.63009
|
|
3650.0000 -87.70796 -83.29732 4.41064 2.44290 -84.48821 947.55739
|
|
3655.0000 -89.23800 -83.95664 5.28136 2.46845 -84.19939 932.95162
|
|
3660.0000 -88.11176 -83.09981 5.01195 2.49724 -83.87404 956.02261
|
|
3665.0000 -88.05732 -83.49746 4.55985 2.54503 -83.33384 993.72590
|
|
3670.0000 -88.18196 -83.57299 4.60897 2.57870 -82.95331 1002.93482
|
|
3675.0000 -88.30890 -82.60160 5.70729 2.53419 -83.45640 1026.77059
|
|
3680.0000 -87.21144 -82.65942 4.55202 2.57765 -82.96509 1012.59588
|
|
3685.0000 -87.91354 -82.15365 5.75989 2.61678 -82.52288 1090.65533
|
|
3690.0000 -88.93738 -82.95039 5.98699 2.61710 -82.51923 1111.32884
|
|
3695.0000 -88.27926 -83.22439 5.05487 2.60527 -82.65291 1078.17955
|
|
3700.0000 -88.33546 -83.53405 4.80141 2.51527 -83.67026 1012.21029
|
|
3705.0000 -87.67041 -82.69578 4.97464 2.59356 -82.78533 1051.03443
|
|
3710.0000 -88.09410 -83.38448 4.70962 2.58777 -82.85073 1027.60914
|
|
3715.0000 -87.91092 -82.94060 4.97032 2.57655 -82.97758 992.25256
|
|
3720.0000 -86.79608 -82.28722 4.50886 2.60120 -82.69893 1060.58733
|
|
3725.0000 -88.50346 -82.71117 5.79229 2.65115 -82.13436 1044.23573
|
|
3730.0000 -89.49629 -84.01412 5.48217 2.59101 -82.81415 1072.77771
|
|
3735.0000 -87.60508 -83.01447 4.59061 2.47035 -84.17792 936.09057
|
|
3740.0000 -88.42457 -82.78213 5.64244 2.57676 -82.97523 988.71461
|
|
3745.0000 -87.23242 -82.50257 4.72985 2.66379 -81.99152 1111.92617
|
|
3750.0000 -88.79082 -83.34183 5.44898 2.55722 -83.19610 1027.23665
|
|
FREEZING PROCESS: loop number 16 T-loop= 976.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 976.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79686 1.95376 0.94675
|
|
force_rgl> df(natom) 5.40252 -2.62841 -4.15171
|
|
3755.0000 -89.03225 -84.24925 4.78300 2.45606 -84.33940 980.00886
|
|
3760.0000 -89.11704 -83.86820 5.24884 2.51221 -83.70484 966.32008
|
|
3765.0000 -89.72863 -84.76104 4.96759 2.46279 -84.26337 918.58786
|
|
3770.0000 -89.10501 -84.60392 4.50109 2.44238 -84.49411 893.44346
|
|
3775.0000 -89.40758 -84.39890 5.00869 2.48342 -84.03023 968.39386
|
|
3780.0000 -89.30902 -84.50231 4.80671 2.46826 -84.20151 944.75341
|
|
3785.0000 -89.21222 -83.88003 5.33219 2.45280 -84.37626 897.55465
|
|
3790.0000 -89.79478 -85.68793 4.10685 2.40871 -84.87467 892.90218
|
|
3795.0000 -89.99062 -86.14434 3.84629 2.34726 -85.56918 874.28898
|
|
3800.0000 -88.79022 -84.20106 4.58915 2.38732 -85.11642 893.35245
|
|
3805.0000 -86.98774 -82.35286 4.63488 2.56870 -83.06634 1004.85735
|
|
3810.0000 -88.54772 -84.14972 4.39800 2.55996 -83.16512 1014.06295
|
|
3815.0000 -88.08575 -84.35849 3.72727 2.44690 -84.44299 912.04225
|
|
3820.0000 -87.87990 -83.14397 4.73593 2.53533 -83.44347 995.99133
|
|
3825.0000 -87.51159 -82.62265 4.88894 2.56671 -83.08879 1033.14339
|
|
3830.0000 -86.35195 -82.08706 4.26489 2.59281 -82.79381 1041.02689
|
|
3835.0000 -88.87202 -83.78027 5.09175 2.57861 -82.95428 1025.25745
|
|
3840.0000 -88.19071 -83.80645 4.38426 2.49125 -83.94170 1005.96094
|
|
3845.0000 -88.81766 -83.50721 5.31045 2.49508 -83.89842 977.26607
|
|
3850.0000 -87.48634 -81.72373 5.76261 2.58599 -82.87081 1049.30606
|
|
3855.0000 -87.66279 -83.44830 4.21449 2.60573 -82.64772 1092.53180
|
|
3860.0000 -88.12837 -83.28237 4.84601 2.52104 -83.60502 935.73196
|
|
3865.0000 -88.50166 -82.60184 5.89983 2.64168 -82.24140 1081.74571
|
|
3870.0000 -87.44432 -81.55535 5.88898 2.64018 -82.25838 1097.07661
|
|
3875.0000 -88.14209 -82.91536 5.22673 2.61743 -82.51547 1065.45579
|
|
3880.0000 -88.68830 -84.11288 4.57542 2.52681 -83.53977 1016.11871
|
|
3885.0000 -87.71784 -83.18096 4.53689 2.51606 -83.66128 1024.38009
|
|
3890.0000 -89.31703 -83.55885 5.75818 2.57922 -82.94743 1074.90580
|
|
3895.0000 -88.71720 -84.07776 4.63944 2.52806 -83.52563 992.06096
|
|
3900.0000 -87.86981 -83.42180 4.44801 2.55751 -83.19280 1014.90152
|
|
3905.0000 -87.32850 -83.54184 3.78666 2.51910 -83.62690 974.37760
|
|
3910.0000 -87.63066 -81.89990 5.73077 2.59641 -82.75309 1038.07474
|
|
3915.0000 -88.41227 -82.74710 5.66518 2.67165 -81.90262 1168.52815
|
|
3920.0000 -89.28521 -83.52072 5.76449 2.54199 -83.36819 1034.88774
|
|
3925.0000 -88.55389 -84.05043 4.50346 2.49821 -83.86308 964.32110
|
|
3930.0000 -89.36142 -84.98157 4.37985 2.43892 -84.53319 933.08839
|
|
3935.0000 -89.95617 -85.57620 4.37997 2.41389 -84.81611 903.74292
|
|
3940.0000 -88.86253 -83.88722 4.97532 2.40532 -84.91293 907.87586
|
|
3945.0000 -88.74313 -84.49952 4.24361 2.48392 -84.02455 966.56258
|
|
3950.0000 -87.54232 -82.51733 5.02499 2.53292 -83.47069 1014.93382
|
|
3955.0000 -87.82812 -82.30342 5.52470 2.62847 -82.39075 1064.16062
|
|
3960.0000 -88.85309 -83.92094 4.93215 2.53701 -83.42451 992.11104
|
|
3965.0000 -87.01975 -82.27350 4.74625 2.54871 -83.29221 1015.91081
|
|
3970.0000 -87.74459 -83.13358 4.61101 2.68168 -81.78934 1108.45311
|
|
3975.0000 -88.53656 -84.21977 4.31679 2.57979 -82.94093 1001.04333
|
|
3980.0000 -89.80087 -85.53357 4.26730 2.39393 -85.04170 865.56066
|
|
3985.0000 -89.86392 -86.38156 3.48235 2.35536 -85.47761 863.54114
|
|
3990.0000 -89.13021 -84.60673 4.52348 2.36007 -85.42436 872.61797
|
|
3995.0000 -88.40498 -84.40230 4.00269 2.46341 -84.25641 948.21688
|
|
4000.0000 -89.33283 -84.70641 4.62643 2.49488 -83.90063 941.03065
|
|
FREEZING PROCESS: loop number 17 T-loop= 951.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 951.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.42851 2.27935 1.16544
|
|
force_rgl> df(natom) -3.61689 1.88112 3.41396
|
|
4005.0000 -87.66393 -82.79975 4.86418 2.49964 -83.84684 976.94366
|
|
4010.0000 -88.70222 -84.20386 4.49836 2.52772 -83.52953 999.43610
|
|
4015.0000 -88.46940 -82.78326 5.68614 2.59192 -82.80382 1053.25109
|
|
4020.0000 -90.08214 -85.53850 4.54365 2.50628 -83.77177 967.02592
|
|
4025.0000 -87.59144 -83.38875 4.20270 2.44729 -84.43862 919.81207
|
|
4030.0000 -88.17532 -84.18247 3.99285 2.44732 -84.43824 939.03029
|
|
4035.0000 -88.63967 -84.93513 3.70454 2.46051 -84.28918 955.25556
|
|
4040.0000 -89.42676 -85.01353 4.41322 2.39982 -84.97513 886.43234
|
|
4045.0000 -91.08233 -86.05860 5.02373 2.32755 -85.79201 855.02543
|
|
4050.0000 -90.01286 -84.54653 5.46634 2.33781 -85.67606 869.15227
|
|
4055.0000 -89.92566 -85.31321 4.61244 2.38252 -85.17066 869.41384
|
|
4060.0000 -90.25060 -84.79168 5.45892 2.40475 -84.91940 895.02810
|
|
4065.0000 -88.48394 -83.94101 4.54293 2.40411 -84.92660 907.05469
|
|
4070.0000 -88.56191 -83.28860 5.27332 2.47825 -84.08863 941.08064
|
|
4075.0000 -89.22895 -83.71309 5.51587 2.58825 -82.84538 1049.34423
|
|
4080.0000 -88.23128 -83.70167 4.52961 2.49271 -83.92516 967.90669
|
|
4085.0000 -90.12529 -85.57391 4.55138 2.43289 -84.60137 938.92671
|
|
4090.0000 -88.60249 -82.72848 5.87401 2.47562 -84.11839 984.62756
|
|
4095.0000 -88.74115 -83.86618 4.87497 2.53141 -83.48773 984.09101
|
|
4100.0000 -89.94989 -85.63734 4.31255 2.43227 -84.60835 945.89754
|
|
4105.0000 -89.92240 -85.38958 4.53282 2.45125 -84.39381 949.31753
|
|
4110.0000 -89.38830 -84.87366 4.51464 2.33160 -85.74615 831.89099
|
|
4115.0000 -88.03303 -83.27154 4.76149 2.50523 -83.78372 986.03462
|
|
4120.0000 -86.60493 -81.96362 4.64131 2.60838 -82.61774 1066.65779
|
|
4125.0000 -87.90671 -82.58052 5.32619 2.62944 -82.37977 1095.47727
|
|
4130.0000 -88.65737 -82.45010 6.20728 2.63861 -82.27606 1103.82377
|
|
4135.0000 -88.69260 -84.60359 4.08901 2.51212 -83.70583 988.67893
|
|
4140.0000 -90.14983 -85.59561 4.55422 2.38380 -85.15622 861.11033
|
|
4145.0000 -89.68362 -85.79139 3.89223 2.37779 -85.22413 901.91084
|
|
4150.0000 -89.68091 -84.51535 5.16556 2.37151 -85.29509 877.74477
|
|
4155.0000 -87.47423 -82.94267 4.53155 2.52226 -83.59124 999.21807
|
|
4160.0000 -88.09131 -82.22273 5.86858 2.64308 -82.22564 1074.29552
|
|
4165.0000 -88.49028 -84.17027 4.32002 2.53926 -83.39906 1017.34547
|
|
4170.0000 -90.53398 -85.09209 5.44189 2.42657 -84.67278 936.94377
|
|
4175.0000 -89.34865 -84.77561 4.57303 2.36679 -85.34845 877.98132
|
|
4180.0000 -89.49000 -85.67112 3.81888 2.35501 -85.48159 872.11526
|
|
4185.0000 -88.49609 -83.07083 5.42525 2.42435 -84.69789 930.50210
|
|
4190.0000 -88.63660 -84.03518 4.60142 2.51402 -83.68436 1016.18226
|
|
4195.0000 -89.97446 -84.69920 5.27527 2.44306 -84.48634 949.61961
|
|
4200.0000 -88.74724 -85.22008 3.52716 2.42099 -84.73585 874.45330
|
|
4205.0000 -88.91870 -84.90203 4.01667 2.41722 -84.77845 866.03752
|
|
4210.0000 -88.84163 -84.68548 4.15615 2.41796 -84.77007 874.22915
|
|
4215.0000 -88.60658 -84.60304 4.00354 2.44662 -84.44620 919.18834
|
|
4220.0000 -89.03558 -84.92316 4.11242 2.42447 -84.69646 929.43270
|
|
4225.0000 -89.99249 -84.97163 5.02086 2.41301 -84.82608 887.63707
|
|
4230.0000 -90.24244 -85.52581 4.71663 2.38057 -85.19272 865.49900
|
|
4235.0000 -88.82142 -83.08871 5.73271 2.38475 -85.14541 882.70801
|
|
4240.0000 -87.28703 -83.63642 3.65061 2.48128 -84.05442 994.29817
|
|
4245.0000 -88.57938 -84.63188 3.94750 2.45472 -84.35457 901.68216
|
|
4250.0000 -89.13074 -84.91053 4.22021 2.43359 -84.59340 900.28056
|
|
FREEZING PROCESS: loop number 18 T-loop= 926.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 926.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.43041 -1.45802 -0.51683
|
|
force_rgl> df(natom) 2.82908 -0.87914 1.55151
|
|
4255.0000 -89.49926 -84.50788 4.99138 2.42163 -84.72867 917.88676
|
|
4260.0000 -88.46044 -83.75322 4.70722 2.49636 -83.88399 1021.30064
|
|
4265.0000 -89.73544 -85.47452 4.26091 2.45607 -84.33930 967.62984
|
|
4270.0000 -90.51604 -86.17677 4.33927 2.35853 -85.44182 912.75901
|
|
4275.0000 -89.27844 -85.41934 3.85910 2.28138 -86.31386 802.83255
|
|
4280.0000 -89.14799 -84.32294 4.82505 2.40345 -84.93405 891.76576
|
|
4285.0000 -88.50489 -83.09869 5.40620 2.53636 -83.43181 1036.86068
|
|
4290.0000 -88.05314 -82.81010 5.24304 2.59913 -82.72238 1071.58061
|
|
4295.0000 -89.97416 -84.54898 5.42518 2.52705 -83.53707 1022.13184
|
|
4300.0000 -90.08931 -85.43775 4.65157 2.40043 -84.96820 903.40736
|
|
4305.0000 -89.57706 -84.94884 4.62822 2.36976 -85.31492 867.42934
|
|
4310.0000 -89.54246 -84.66110 4.88136 2.40617 -84.90331 931.42949
|
|
4315.0000 -89.09076 -84.37257 4.71819 2.42335 -84.70920 888.90347
|
|
4320.0000 -90.04609 -85.36985 4.67624 2.39631 -85.01478 882.95631
|
|
4325.0000 -88.54738 -85.16336 3.38401 2.37637 -85.24021 848.08279
|
|
4330.0000 -90.46174 -85.73428 4.72746 2.36883 -85.32543 836.35661
|
|
4335.0000 -88.50071 -83.68547 4.81524 2.44414 -84.47417 908.60382
|
|
4340.0000 -89.79636 -84.36251 5.43386 2.45484 -84.35320 939.79923
|
|
4345.0000 -88.63056 -84.07124 4.55932 2.49974 -83.84573 963.33516
|
|
4350.0000 -89.09361 -85.27374 3.81986 2.39313 -85.05074 900.28196
|
|
4355.0000 -90.09435 -85.90062 4.19373 2.31154 -85.97289 822.31972
|
|
4360.0000 -89.96058 -84.43306 5.52752 2.40553 -84.91060 872.03767
|
|
4365.0000 -90.57126 -86.66079 3.91047 2.31975 -85.88017 845.64585
|
|
4370.0000 -90.42720 -86.98015 3.44705 2.17299 -87.53897 681.13667
|
|
4375.0000 -90.03582 -86.12816 3.90766 2.27683 -86.36530 811.66528
|
|
4380.0000 -89.66348 -84.90644 4.75705 2.32694 -85.79889 848.77594
|
|
4385.0000 -89.17555 -85.08398 4.09157 2.40813 -84.88122 899.63979
|
|
4390.0000 -90.08182 -85.44833 4.63349 2.37638 -85.24002 891.91564
|
|
4395.0000 -90.86762 -86.77093 4.09669 2.32089 -85.86723 888.94840
|
|
4400.0000 -90.03926 -85.92681 4.11245 2.24033 -86.77779 749.34174
|
|
4405.0000 -90.41659 -86.31013 4.10646 2.33718 -85.68317 894.37652
|
|
4410.0000 -88.82814 -85.11040 3.71774 2.36542 -85.36395 851.15680
|
|
4415.0000 -88.69730 -83.72973 4.96757 2.46332 -84.25738 900.00395
|
|
4420.0000 -88.01733 -82.85719 5.16014 2.54120 -83.37718 993.09647
|
|
4425.0000 -89.49079 -83.03857 6.45222 2.55610 -83.20876 1031.27230
|
|
4430.0000 -88.52228 -83.61170 4.91058 2.51991 -83.61777 991.00661
|
|
4435.0000 -88.23315 -84.49513 3.73802 2.50470 -83.78967 927.50214
|
|
4440.0000 -88.82333 -83.48341 5.33992 2.47041 -84.17728 941.98433
|
|
4445.0000 -88.37100 -83.72430 4.64670 2.49979 -83.84513 990.57068
|
|
4450.0000 -88.11824 -84.13823 3.98001 2.48626 -83.99808 965.89544
|
|
4455.0000 -89.09794 -84.56213 4.53582 2.39477 -85.03215 912.07901
|
|
4460.0000 -89.44530 -84.69267 4.75263 2.43968 -84.52454 901.08243
|
|
4465.0000 -89.04663 -83.89763 5.14900 2.45274 -84.37696 905.83913
|
|
4470.0000 -91.09652 -86.86802 4.22851 2.36238 -85.39832 889.55840
|
|
4475.0000 -89.00144 -85.18614 3.81530 2.31438 -85.94084 819.06707
|
|
4480.0000 -89.49911 -85.64135 3.85776 2.35596 -85.47091 825.15787
|
|
4485.0000 -89.72952 -85.40665 4.32286 2.37566 -85.24818 843.01678
|
|
4490.0000 -90.28606 -85.59684 4.68922 2.34193 -85.62945 876.06447
|
|
4495.0000 -89.40914 -84.39322 5.01592 2.39229 -85.06023 912.79528
|
|
4500.0000 -88.22361 -83.75872 4.46490 2.49390 -83.91176 979.92192
|
|
FREEZING PROCESS: loop number 19 T-loop= 901.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 901.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.94839 3.23842 1.84116
|
|
force_rgl> df(natom) -0.39710 2.83791 -3.89602
|
|
4505.0000 -87.44080 -82.08893 5.35188 2.57303 -83.01739 992.14880
|
|
4510.0000 -86.89883 -81.23574 5.66309 2.67040 -81.91674 1082.99802
|
|
4515.0000 -87.87683 -82.92981 4.94703 2.64821 -82.16762 1079.91158
|
|
4520.0000 -88.14381 -84.47267 3.67114 2.49334 -83.91810 937.86266
|
|
4525.0000 -87.58000 -83.89428 3.68573 2.41751 -84.77517 892.89263
|
|
4530.0000 -88.67728 -84.36635 4.31093 2.46767 -84.20826 946.40752
|
|
4535.0000 -89.03219 -84.41427 4.61792 2.46829 -84.20124 959.81247
|
|
4540.0000 -89.26997 -84.40922 4.86075 2.45076 -84.39941 939.72845
|
|
4545.0000 -89.12894 -84.33408 4.79486 2.49181 -83.93543 950.57879
|
|
4550.0000 -90.59969 -85.36563 5.23406 2.44703 -84.44151 934.23919
|
|
4555.0000 -88.46711 -83.63303 4.83408 2.50532 -83.78271 982.02090
|
|
4560.0000 -88.94021 -85.17101 3.76920 2.41149 -84.84326 916.33606
|
|
4565.0000 -89.16054 -85.15925 4.00129 2.39437 -85.03676 909.46289
|
|
4570.0000 -89.63172 -85.04908 4.58264 2.34397 -85.60636 841.69560
|
|
4575.0000 -89.05094 -85.16946 3.88148 2.40322 -84.93675 890.92792
|
|
4580.0000 -89.76242 -85.79019 3.97223 2.34824 -85.55813 836.93307
|
|
4585.0000 -90.25344 -86.61927 3.63416 2.26319 -86.51949 790.26221
|
|
4590.0000 -90.59956 -87.00401 3.59555 2.26026 -86.55254 770.62362
|
|
4595.0000 -89.76219 -85.00597 4.75623 2.31521 -85.93145 822.95007
|
|
4600.0000 -90.68782 -86.59188 4.09594 2.32300 -85.84339 852.93947
|
|
4605.0000 -90.42722 -86.44327 3.98395 2.33693 -85.68596 847.67613
|
|
4610.0000 -88.46554 -84.46593 3.99961 2.39052 -85.08025 902.86235
|
|
4615.0000 -89.67702 -84.51001 5.16702 2.45477 -84.35398 943.05737
|
|
4620.0000 -89.60022 -85.20161 4.39860 2.40488 -84.91797 881.13609
|
|
4625.0000 -89.39079 -85.82009 3.57070 2.35883 -85.43847 830.82738
|
|
4630.0000 -90.16650 -85.26924 4.89726 2.32740 -85.79373 902.57371
|
|
4635.0000 -89.82306 -86.07992 3.74313 2.28953 -86.22170 815.90569
|
|
4640.0000 -88.58259 -85.54574 3.03684 2.29401 -86.17113 796.59690
|
|
4645.0000 -89.28633 -84.87126 4.41507 2.39845 -84.99058 851.13595
|
|
4650.0000 -89.78205 -85.39640 4.38565 2.37678 -85.23558 866.07782
|
|
4655.0000 -90.93325 -86.65159 4.28166 2.32988 -85.76569 833.22048
|
|
4660.0000 -89.67522 -85.24137 4.43385 2.35055 -85.53204 879.88723
|
|
4665.0000 -88.97120 -84.86282 4.10838 2.40284 -84.94097 876.13885
|
|
4670.0000 -89.04310 -84.44264 4.60046 2.43647 -84.56086 879.38168
|
|
4675.0000 -88.61117 -84.39329 4.21787 2.47928 -84.07700 938.08511
|
|
4680.0000 -86.60206 -81.99888 4.60317 2.59785 -82.73682 1006.77231
|
|
4685.0000 -89.03045 -83.96520 5.06525 2.58503 -82.88170 1092.65180
|
|
4690.0000 -88.68699 -84.41345 4.27354 2.46880 -84.19546 952.10252
|
|
4695.0000 -89.29454 -85.87573 3.41881 2.34841 -85.55617 803.33098
|
|
4700.0000 -89.60348 -85.07581 4.52768 2.37552 -85.24976 900.38607
|
|
4705.0000 -89.42987 -85.09426 4.33560 2.40188 -84.95180 875.77446
|
|
4710.0000 -89.13356 -85.39028 3.74328 2.43703 -84.55457 939.85542
|
|
4715.0000 -89.34475 -84.96575 4.37900 2.36714 -85.34451 817.14941
|
|
4720.0000 -90.37189 -85.05525 5.31664 2.33834 -85.67004 831.86860
|
|
4725.0000 -90.59307 -85.27892 5.31415 2.42555 -84.68428 960.74347
|
|
4730.0000 -89.40306 -84.70918 4.69389 2.37130 -85.29754 883.59213
|
|
4735.0000 -89.22191 -84.67226 4.54964 2.43646 -84.56104 929.49331
|
|
4740.0000 -90.44854 -85.72644 4.72210 2.39906 -84.98367 908.75302
|
|
4745.0000 -90.09313 -85.21657 4.87656 2.36871 -85.32680 873.61816
|
|
4750.0000 -87.76435 -83.44534 4.31901 2.42093 -84.73649 924.12912
|
|
FREEZING PROCESS: loop number 20 T-loop= 876.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 876.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61610 -0.26227 0.95838
|
|
force_rgl> df(natom) 1.05264 -1.77424 1.05126
|
|
4755.0000 -87.10643 -82.65619 4.45025 2.55765 -83.19114 931.96761
|
|
4760.0000 -88.22762 -83.13718 5.09044 2.52346 -83.57760 1017.12182
|
|
4765.0000 -89.14153 -83.62333 5.51820 2.49977 -83.84538 931.72786
|
|
4770.0000 -88.46415 -84.52096 3.94319 2.44921 -84.41691 933.31242
|
|
4775.0000 -88.21879 -83.65186 4.56693 2.46478 -84.24086 945.94527
|
|
4780.0000 -88.18681 -84.52056 3.66625 2.43135 -84.61875 913.09985
|
|
4785.0000 -88.40578 -84.27104 4.13474 2.49474 -83.90222 968.19946
|
|
4790.0000 -89.22726 -83.83373 5.39353 2.47615 -84.11240 975.52072
|
|
4795.0000 -89.20701 -84.45744 4.74957 2.50923 -83.73846 980.01304
|
|
4800.0000 -90.36603 -87.14981 3.21623 2.33738 -85.68090 834.59684
|
|
4805.0000 -91.15606 -86.78754 4.36852 2.22650 -86.93412 730.99969
|
|
4810.0000 -90.31607 -86.57366 3.74241 2.22440 -86.95786 736.46386
|
|
4815.0000 -89.74833 -85.16357 4.58476 2.32195 -85.85531 839.52768
|
|
4820.0000 -88.88623 -84.52617 4.36005 2.38385 -85.15563 867.27231
|
|
4825.0000 -90.48067 -85.76132 4.71935 2.37592 -85.24528 908.81817
|
|
4830.0000 -90.36188 -86.19500 4.16688 2.29530 -86.15655 860.57689
|
|
4835.0000 -88.57925 -83.98393 4.59532 2.36310 -85.39020 884.24274
|
|
4840.0000 -89.78820 -86.11760 3.67060 2.37248 -85.28418 872.61868
|
|
4845.0000 -90.70081 -86.10722 4.59359 2.29622 -86.14606 807.78186
|
|
4850.0000 -90.11939 -86.10099 4.01840 2.29189 -86.19509 847.64402
|
|
4855.0000 -88.86244 -85.09704 3.76540 2.33253 -85.73574 816.60466
|
|
4860.0000 -89.86820 -85.33800 4.53019 2.37773 -85.22478 870.25151
|
|
4865.0000 -90.09043 -86.31977 3.77066 2.31829 -85.89666 799.29886
|
|
4870.0000 -89.97578 -85.83784 4.13794 2.31350 -85.95079 818.58651
|
|
4875.0000 -89.16924 -85.50403 3.66520 2.33045 -85.75922 854.10001
|
|
4880.0000 -89.80247 -85.56679 4.23568 2.31463 -85.93804 828.57493
|
|
4885.0000 -89.78071 -84.80765 4.97306 2.40890 -84.87247 923.98332
|
|
4890.0000 -89.36466 -84.81460 4.55007 2.45226 -84.38242 978.20113
|
|
4895.0000 -90.00663 -86.27287 3.73376 2.35597 -85.47081 874.65594
|
|
4900.0000 -90.04895 -84.66103 5.38792 2.34589 -85.58470 849.87639
|
|
4905.0000 -89.02478 -85.08473 3.94005 2.41755 -84.77470 942.73308
|
|
4910.0000 -89.52714 -86.22665 3.30049 2.32122 -85.86352 790.19348
|
|
4915.0000 -90.80387 -86.49022 4.31365 2.29408 -86.17028 809.32359
|
|
4920.0000 -90.48938 -86.68285 3.80653 2.27595 -86.37527 780.55695
|
|
4925.0000 -89.45452 -85.88521 3.56931 2.33136 -85.74893 861.92068
|
|
4930.0000 -91.00886 -86.41265 4.59621 2.33208 -85.74076 843.92176
|
|
4935.0000 -90.08399 -86.30707 3.77693 2.24005 -86.78094 759.81081
|
|
4940.0000 -89.99302 -85.39188 4.60114 2.32819 -85.78478 818.07465
|
|
4945.0000 -90.43408 -86.31837 4.11571 2.34705 -85.57158 874.44517
|
|
4950.0000 -89.79068 -86.08532 3.70535 2.27737 -86.35920 796.67219
|
|
4955.0000 -90.35157 -85.28505 5.06651 2.29351 -86.17671 826.85994
|
|
4960.0000 -89.29984 -83.36692 5.93292 2.39827 -84.99269 894.33231
|
|
4965.0000 -86.90744 -82.06485 4.84259 2.57194 -83.02972 1050.43405
|
|
4970.0000 -88.22809 -83.27253 4.95556 2.56985 -83.05326 1012.56867
|
|
4975.0000 -88.74106 -84.10627 4.63479 2.39056 -85.07979 894.86171
|
|
4980.0000 -88.60319 -84.32355 4.27964 2.48812 -83.97709 965.76349
|
|
4985.0000 -88.28944 -84.28784 4.00159 2.49815 -83.86370 952.01443
|
|
4990.0000 -89.80884 -85.68198 4.12686 2.46926 -84.19022 947.00433
|
|
4995.0000 -90.05869 -86.70237 3.35632 2.29018 -86.21440 793.22397
|
|
5000.0000 -88.62682 -85.00193 3.62489 2.27981 -86.33163 775.57751
|
|
FREEZING PROCESS: loop number 21 T-loop= 851.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 851.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.03098 4.25148 -2.02981
|
|
force_rgl> df(natom) -3.66209 -0.96618 4.10105
|
|
5005.0000 -89.41310 -85.60837 3.80473 2.33286 -85.73195 830.61774
|
|
5010.0000 -88.73206 -84.80095 3.93110 2.38546 -85.13740 891.75518
|
|
5015.0000 -89.88766 -86.43129 3.45637 2.35855 -85.44155 814.02844
|
|
5020.0000 -89.98000 -85.52531 4.45469 2.28476 -86.27564 798.45872
|
|
5025.0000 -89.22180 -85.53699 3.68481 2.38479 -85.14506 862.37524
|
|
5030.0000 -89.44805 -84.67622 4.77183 2.36910 -85.32239 843.79423
|
|
5035.0000 -88.22451 -82.93345 5.29106 2.49942 -83.84935 988.21438
|
|
5040.0000 -89.43643 -83.83804 5.59839 2.50355 -83.80266 942.51157
|
|
5045.0000 -88.50058 -83.43273 5.06785 2.45517 -84.34951 905.86654
|
|
5050.0000 -89.68622 -85.17338 4.51285 2.42099 -84.73588 878.16234
|
|
5055.0000 -90.10943 -85.98083 4.12860 2.35981 -85.42739 823.16302
|
|
5060.0000 -90.36480 -86.00841 4.35639 2.30201 -86.08071 813.37877
|
|
5065.0000 -89.95656 -87.01858 2.93797 2.21748 -87.03606 755.69974
|
|
5070.0000 -91.54561 -86.78375 4.76186 2.18700 -87.38065 697.94730
|
|
5075.0000 -90.36219 -85.72196 4.64023 2.27616 -86.37287 804.46540
|
|
5080.0000 -89.84542 -85.56770 4.27772 2.29021 -86.21401 811.57429
|
|
5085.0000 -89.01918 -84.66200 4.35718 2.34775 -85.56363 830.89544
|
|
5090.0000 -89.36449 -85.63892 3.72557 2.36575 -85.36021 828.42689
|
|
5095.0000 -88.31801 -84.72606 3.59195 2.36359 -85.38469 882.27413
|
|
5100.0000 -90.21780 -86.14718 4.07062 2.34998 -85.53847 846.63425
|
|
5105.0000 -90.17000 -85.95009 4.21991 2.29748 -86.13182 848.52688
|
|
5110.0000 -89.65885 -86.13298 3.52587 2.30792 -86.01384 804.07105
|
|
5115.0000 -90.05980 -85.23784 4.82196 2.34908 -85.54863 876.09542
|
|
5120.0000 -90.00099 -85.98782 4.01317 2.32540 -85.81633 836.38917
|
|
5125.0000 -88.89518 -84.49908 4.39610 2.37391 -85.26798 841.80902
|
|
5130.0000 -89.94174 -84.88068 5.06106 2.34049 -85.64573 826.09196
|
|
5135.0000 -90.17291 -85.72304 4.44986 2.37628 -85.24118 879.76248
|
|
5140.0000 -89.84051 -85.41466 4.42584 2.36003 -85.42486 872.63534
|
|
5145.0000 -90.59873 -86.84002 3.75871 2.28353 -86.28952 785.31597
|
|
5150.0000 -89.77861 -86.22283 3.55578 2.29377 -86.17380 818.24244
|
|
5155.0000 -88.67321 -85.34735 3.32586 2.34295 -85.61797 845.22668
|
|
5160.0000 -89.62780 -85.76229 3.86550 2.33317 -85.72843 828.97037
|
|
5165.0000 -88.50748 -83.65376 4.85372 2.43330 -84.59665 916.70591
|
|
5170.0000 -88.97861 -84.11960 4.85901 2.55232 -83.25146 1005.52188
|
|
5175.0000 -88.92885 -83.62200 5.30685 2.43433 -84.58502 904.28473
|
|
5180.0000 -89.29381 -85.11882 4.17499 2.49337 -83.91770 967.90711
|
|
5185.0000 -88.75622 -85.10386 3.65236 2.42459 -84.69519 910.29184
|
|
5190.0000 -88.27768 -83.71255 4.56513 2.40299 -84.93931 871.55951
|
|
5195.0000 -88.97837 -84.35326 4.62511 2.39940 -84.97988 863.57901
|
|
5200.0000 -88.99086 -84.65339 4.33747 2.42186 -84.72598 875.20520
|
|
5205.0000 -89.28527 -84.82024 4.46504 2.35761 -85.45227 788.12155
|
|
5210.0000 -88.96616 -84.76923 4.19693 2.45086 -84.39826 909.42717
|
|
5215.0000 -89.46642 -84.90856 4.55786 2.38168 -85.18018 875.99689
|
|
5220.0000 -89.83022 -85.27199 4.55823 2.37811 -85.22049 846.36167
|
|
5225.0000 -89.31404 -85.09403 4.22001 2.35076 -85.52959 857.80348
|
|
5230.0000 -89.17663 -84.53954 4.63709 2.42962 -84.63835 902.98842
|
|
5235.0000 -89.13171 -84.26944 4.86227 2.46665 -84.21974 921.32603
|
|
5240.0000 -89.58260 -85.13684 4.44576 2.44874 -84.42220 934.37166
|
|
5245.0000 -89.60159 -85.59357 4.00802 2.33734 -85.68134 846.46193
|
|
5250.0000 -88.55932 -84.04693 4.51239 2.35536 -85.47768 813.83806
|
|
FREEZING PROCESS: loop number 22 T-loop= 826.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 826.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.99774 -1.15902 -0.55772
|
|
force_rgl> df(natom) 0.64794 -0.24561 1.19800
|
|
5255.0000 -89.27173 -85.76311 3.50861 2.38495 -85.14320 850.29803
|
|
5260.0000 -89.67319 -86.08936 3.58383 2.29870 -86.11807 761.75875
|
|
5265.0000 -89.65566 -86.03790 3.61777 2.26653 -86.48166 766.48317
|
|
5270.0000 -90.11203 -86.56557 3.54647 2.28536 -86.26889 766.76745
|
|
5275.0000 -90.75418 -86.23985 4.51433 2.22972 -86.89776 762.61723
|
|
5280.0000 -89.03358 -84.96529 4.06830 2.28479 -86.27525 787.15844
|
|
5285.0000 -89.77528 -85.22850 4.54678 2.38929 -85.09414 887.99309
|
|
5290.0000 -90.48931 -85.95093 4.53838 2.31429 -85.94184 805.16518
|
|
5295.0000 -88.60244 -84.66316 3.93928 2.41752 -84.77507 887.68513
|
|
5300.0000 -90.45518 -86.04458 4.41060 2.35613 -85.46894 868.08342
|
|
5305.0000 -89.55740 -86.24966 3.30774 2.33384 -85.72093 838.58150
|
|
5310.0000 -90.43997 -86.00079 4.43918 2.29732 -86.13364 797.82700
|
|
5315.0000 -90.89556 -85.97748 4.91808 2.29045 -86.21133 827.94898
|
|
5320.0000 -89.42086 -83.71114 5.70972 2.39144 -85.06986 929.02476
|
|
5325.0000 -88.61266 -84.53712 4.07554 2.47775 -84.09433 979.82314
|
|
5330.0000 -88.68160 -83.81454 4.86706 2.47884 -84.08201 956.57445
|
|
5335.0000 -90.93829 -86.18020 4.75809 2.39603 -85.01797 886.68591
|
|
5340.0000 -89.18037 -85.14989 4.03048 2.32871 -85.77890 815.11167
|
|
5345.0000 -88.93081 -85.32463 3.60618 2.38604 -85.13087 862.01773
|
|
5350.0000 -88.68042 -84.09346 4.58696 2.46704 -84.21536 912.30359
|
|
5355.0000 -90.22451 -85.84233 4.38218 2.43010 -84.63287 939.96000
|
|
5360.0000 -89.95052 -83.87319 6.07733 2.40052 -84.96723 919.15864
|
|
5365.0000 -89.59486 -84.95903 4.63583 2.42767 -84.66035 897.56536
|
|
5370.0000 -90.02044 -85.10537 4.91507 2.39696 -85.00740 882.93402
|
|
5375.0000 -91.16193 -85.72214 5.43980 2.36743 -85.34121 901.45164
|
|
5380.0000 -90.43539 -86.29527 4.14012 2.26444 -86.50532 801.71219
|
|
5385.0000 -89.48246 -85.85276 3.62970 2.28966 -86.22028 795.33456
|
|
5390.0000 -89.11049 -85.69083 3.41967 2.33004 -85.76379 833.75143
|
|
5395.0000 -88.60316 -84.67775 3.92541 2.34964 -85.54233 813.19228
|
|
5400.0000 -89.76027 -85.12433 4.63594 2.40491 -84.91758 886.93538
|
|
5405.0000 -90.12000 -85.63339 4.48660 2.40725 -84.89112 889.96190
|
|
5410.0000 -89.76057 -85.61437 4.14620 2.32701 -85.79813 830.75349
|
|
5415.0000 -89.71487 -85.29698 4.41789 2.32952 -85.76976 825.56358
|
|
5420.0000 -90.10155 -85.70911 4.39244 2.36698 -85.34635 866.92410
|
|
5425.0000 -89.14460 -84.83610 4.30850 2.39032 -85.08250 887.75346
|
|
5430.0000 -88.60602 -84.51349 4.09253 2.43798 -84.54385 928.05380
|
|
5435.0000 -89.66504 -85.54669 4.11836 2.36322 -85.38876 832.41554
|
|
5440.0000 -90.21451 -86.49516 3.71935 2.29178 -86.19632 781.69902
|
|
5445.0000 -89.25619 -85.62440 3.63179 2.33257 -85.73525 807.48460
|
|
5450.0000 -90.49846 -86.73080 3.76766 2.24952 -86.67398 718.96138
|
|
5455.0000 -90.26787 -86.82828 3.43959 2.25204 -86.64544 762.97041
|
|
5460.0000 -91.30707 -87.46216 3.84491 2.24389 -86.73758 770.03855
|
|
5465.0000 -90.60373 -86.70708 3.89664 2.25044 -86.66357 788.78310
|
|
5470.0000 -89.56190 -85.85528 3.70662 2.28254 -86.30074 772.48630
|
|
5475.0000 -90.68630 -86.96905 3.71725 2.24747 -86.69715 759.33322
|
|
5480.0000 -90.95433 -88.01148 2.94285 2.18693 -87.38134 738.51758
|
|
5485.0000 -89.92850 -86.27993 3.64856 2.19999 -87.23373 696.73490
|
|
5490.0000 -91.02291 -86.76210 4.26080 2.29350 -86.17686 807.79198
|
|
5495.0000 -90.27357 -87.31518 2.95839 2.24784 -86.69288 781.24222
|
|
5500.0000 -90.16309 -85.71254 4.45054 2.28302 -86.29527 783.91781
|
|
FREEZING PROCESS: loop number 23 T-loop= 801.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 801.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.01868 0.82748 2.44927
|
|
force_rgl> df(natom) -1.67887 -2.27691 -1.59023
|
|
5505.0000 -89.86032 -85.21629 4.64404 2.31004 -85.98991 829.66777
|
|
5510.0000 -89.03392 -85.88024 3.15368 2.35606 -85.46971 845.34711
|
|
5515.0000 -89.68664 -85.10032 4.58632 2.29964 -86.10749 796.08905
|
|
5520.0000 -90.33853 -86.07700 4.26152 2.31196 -85.96825 833.30970
|
|
5525.0000 -88.85883 -85.49723 3.36161 2.30262 -86.07381 791.44846
|
|
5530.0000 -91.30215 -88.02921 3.27294 2.21548 -87.05871 755.19186
|
|
5535.0000 -91.60271 -88.08462 3.51809 2.17752 -87.48776 720.71209
|
|
5540.0000 -91.34139 -88.10881 3.23258 2.09404 -88.43134 642.71024
|
|
5545.0000 -91.19578 -87.71127 3.48450 2.11806 -88.15986 666.07203
|
|
5550.0000 -91.28675 -88.46384 2.82291 2.12465 -88.08539 657.01924
|
|
5555.0000 -90.88028 -86.55984 4.32044 2.16802 -87.59512 714.84462
|
|
5560.0000 -89.96257 -86.23095 3.73162 2.27706 -86.36269 773.14195
|
|
5565.0000 -88.76316 -85.02850 3.73466 2.32559 -85.81419 821.21269
|
|
5570.0000 -90.17714 -85.85880 4.31834 2.33242 -85.73697 848.73911
|
|
5575.0000 -89.18793 -85.18323 4.00470 2.34273 -85.62036 867.83960
|
|
5580.0000 -90.11425 -86.72109 3.39316 2.26373 -86.51335 792.41856
|
|
5585.0000 -89.94549 -86.41797 3.52752 2.25028 -86.66535 772.96714
|
|
5590.0000 -90.64527 -86.49002 4.15525 2.26323 -86.51894 775.14893
|
|
5595.0000 -90.21512 -86.51921 3.69592 2.28752 -86.24442 822.69479
|
|
5600.0000 -89.48111 -85.34411 4.13700 2.25593 -86.60144 764.81714
|
|
5605.0000 -89.12046 -84.82960 4.29086 2.42834 -84.65272 928.46669
|
|
5610.0000 -89.97445 -85.64805 4.32640 2.42252 -84.71853 918.51111
|
|
5615.0000 -90.74568 -86.29330 4.45237 2.28578 -86.26416 865.86846
|
|
5620.0000 -90.63229 -86.26236 4.36994 2.29076 -86.20783 808.59155
|
|
5625.0000 -90.98505 -87.13068 3.85438 2.21872 -87.02207 756.37196
|
|
5630.0000 -90.04924 -86.59255 3.45670 2.20983 -87.12253 749.30118
|
|
5635.0000 -90.20741 -85.84706 4.36036 2.31609 -85.92147 877.33688
|
|
5640.0000 -90.23556 -86.33132 3.90423 2.28481 -86.27512 742.93995
|
|
5645.0000 -90.27461 -86.11381 4.16080 2.32641 -85.80487 813.70688
|
|
5650.0000 -90.90298 -87.25852 3.64445 2.24303 -86.74735 760.38051
|
|
5655.0000 -90.01578 -86.14229 3.87349 2.23390 -86.85053 779.68741
|
|
5660.0000 -90.49307 -85.50259 4.99048 2.31468 -85.93743 813.35590
|
|
5665.0000 -89.13809 -84.84136 4.29673 2.33921 -85.66019 847.21621
|
|
5670.0000 -90.42434 -86.44116 3.98318 2.29302 -86.18232 760.86099
|
|
5675.0000 -90.74743 -87.73560 3.01183 2.18566 -87.39571 737.41950
|
|
5680.0000 -90.43866 -85.95699 4.48167 2.26760 -86.46959 805.33649
|
|
5685.0000 -90.12126 -86.47714 3.64412 2.28210 -86.30569 784.60494
|
|
5690.0000 -89.36873 -85.82122 3.54751 2.25055 -86.66231 790.36589
|
|
5695.0000 -89.93667 -86.14921 3.78746 2.27115 -86.42949 802.10114
|
|
5700.0000 -90.24074 -85.60298 4.63776 2.33474 -85.71070 815.93045
|
|
5705.0000 -91.14882 -87.55373 3.59509 2.24625 -86.71088 797.77596
|
|
5710.0000 -90.15380 -86.20416 3.94963 2.26877 -86.45632 797.00369
|
|
5715.0000 -90.45373 -86.47926 3.97446 2.27092 -86.43211 822.40885
|
|
5720.0000 -89.46438 -85.40277 4.06162 2.32604 -85.80906 821.86060
|
|
5725.0000 -89.24721 -84.33737 4.90985 2.37785 -85.22346 877.90264
|
|
5730.0000 -90.66870 -85.15378 5.51492 2.42804 -84.65614 934.97379
|
|
5735.0000 -89.47564 -85.79044 3.68520 2.41703 -84.78062 862.26151
|
|
5740.0000 -89.34110 -84.97927 4.36183 2.32178 -85.85722 774.47063
|
|
5745.0000 -89.83211 -86.28896 3.54315 2.31834 -85.89603 807.53301
|
|
5750.0000 -89.81323 -85.82038 3.99285 2.28964 -86.22043 755.74784
|
|
FREEZING PROCESS: loop number 24 T-loop= 776.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 776.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.70105 1.05305 1.85358
|
|
force_rgl> df(natom) 5.56295 -1.10321 1.66031
|
|
5755.0000 -90.52777 -86.95972 3.56805 2.30275 -86.07234 782.83881
|
|
5760.0000 -90.35720 -86.52635 3.83084 2.27826 -86.34914 797.63953
|
|
5765.0000 -90.33164 -87.27331 3.05833 2.24951 -86.67408 785.43429
|
|
5770.0000 -90.38742 -87.32610 3.06131 2.14977 -87.80143 695.45460
|
|
5775.0000 -90.07172 -85.37581 4.69591 2.26475 -86.50183 797.60211
|
|
5780.0000 -90.77831 -86.67544 4.10287 2.29316 -86.18073 806.73984
|
|
5785.0000 -89.73450 -85.30141 4.43309 2.29514 -86.15834 801.37667
|
|
5790.0000 -90.16249 -86.40233 3.76016 2.30618 -86.03349 841.62163
|
|
5795.0000 -89.20172 -86.14086 3.06087 2.29799 -86.12614 820.38740
|
|
5800.0000 -90.58316 -86.06138 4.52178 2.28004 -86.32902 766.45872
|
|
5805.0000 -91.48984 -87.66102 3.82883 2.23434 -86.84548 758.73882
|
|
5810.0000 -91.33116 -87.76675 3.56440 2.15316 -87.76304 685.59778
|
|
5815.0000 -90.82608 -87.49973 3.32636 2.15159 -87.78084 707.58305
|
|
5820.0000 -90.62216 -87.79242 2.82974 2.19713 -87.26609 707.73476
|
|
5825.0000 -90.80896 -87.05299 3.75597 2.18025 -87.45693 721.60275
|
|
5830.0000 -89.98519 -86.71225 3.27295 2.23414 -86.84775 789.99236
|
|
5835.0000 -89.03329 -85.46147 3.57182 2.29839 -86.12153 798.90081
|
|
5840.0000 -90.76885 -85.70421 5.06464 2.30904 -86.00117 806.79614
|
|
5845.0000 -90.28075 -86.36364 3.91711 2.32662 -85.80249 840.50501
|
|
5850.0000 -91.42058 -87.30604 4.11454 2.22830 -86.91378 752.65167
|
|
5855.0000 -91.66763 -89.17647 2.49116 2.12058 -88.13133 654.15211
|
|
5860.0000 -92.22332 -88.90401 3.31932 2.04854 -88.94565 634.17847
|
|
5865.0000 -91.51324 -87.25471 4.25854 2.12862 -88.04049 671.22391
|
|
5870.0000 -89.94253 -86.02727 3.91526 2.26478 -86.50144 814.59254
|
|
5875.0000 -90.44970 -86.14767 4.30202 2.31431 -85.94158 823.64992
|
|
5880.0000 -89.02303 -85.39384 3.62919 2.33599 -85.69658 845.78075
|
|
5885.0000 -90.17353 -86.91642 3.25712 2.25944 -86.56180 756.71357
|
|
5890.0000 -89.60961 -85.78366 3.82596 2.26058 -86.54890 769.04496
|
|
5895.0000 -89.74728 -85.80117 3.94611 2.29713 -86.13582 800.40527
|
|
5900.0000 -89.61547 -85.48939 4.12608 2.32265 -85.84734 848.41983
|
|
5905.0000 -89.98125 -86.40760 3.57365 2.29759 -86.13057 800.84966
|
|
5910.0000 -89.88917 -85.62934 4.25983 2.29644 -86.14364 803.32409
|
|
5915.0000 -89.15891 -85.93502 3.22389 2.36328 -85.38814 816.26623
|
|
5920.0000 -91.44917 -86.88702 4.56215 2.26325 -86.51871 762.56266
|
|
5925.0000 -89.72975 -86.53851 3.19124 2.21979 -87.01001 726.60543
|
|
5930.0000 -90.25962 -86.97089 3.28873 2.25970 -86.55891 774.10065
|
|
5935.0000 -91.68296 -87.50717 4.17579 2.17601 -87.50479 726.42106
|
|
5940.0000 -90.01999 -86.47184 3.54815 2.25895 -86.56740 778.75186
|
|
5945.0000 -91.04028 -87.91053 3.12975 2.21691 -87.04258 755.53815
|
|
5950.0000 -90.06722 -87.42287 2.64436 2.20692 -87.15545 720.44867
|
|
5955.0000 -90.26226 -86.22381 4.03846 2.26816 -86.46323 785.00797
|
|
5960.0000 -90.47962 -86.48697 3.99265 2.24889 -86.68110 784.27997
|
|
5965.0000 -90.79445 -86.36689 4.42755 2.26109 -86.54315 789.06912
|
|
5970.0000 -89.03159 -85.80672 3.22487 2.31698 -85.91150 798.15401
|
|
5975.0000 -90.28646 -86.19317 4.09329 2.32798 -85.78715 801.22181
|
|
5980.0000 -89.63478 -85.56855 4.06623 2.31211 -85.96647 820.29893
|
|
5985.0000 -89.92093 -86.64011 3.28082 2.29373 -86.17430 793.07708
|
|
5990.0000 -91.23341 -87.85255 3.38086 2.16834 -87.59146 697.58947
|
|
5995.0000 -90.44720 -87.43731 3.00989 2.17179 -87.55254 721.72056
|
|
6000.0000 -90.33872 -87.23517 3.10355 2.20391 -87.18942 704.71706
|
|
FREEZING PROCESS: loop number 25 T-loop= 751.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 751.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.15517 2.08856 -1.49108
|
|
force_rgl> df(natom) 0.53340 1.34594 -0.64292
|
|
6005.0000 -91.07371 -87.51072 3.56299 2.25161 -86.65034 831.40388
|
|
6010.0000 -90.77864 -87.75628 3.02236 2.16804 -87.59493 743.17998
|
|
6015.0000 -90.40304 -87.27514 3.12790 2.16965 -87.57672 713.03249
|
|
6020.0000 -91.80591 -88.04884 3.75707 2.15516 -87.74054 695.55338
|
|
6025.0000 -90.95567 -87.96873 2.98694 2.15883 -87.69896 682.54897
|
|
6030.0000 -90.64717 -87.15801 3.48915 2.17819 -87.48018 729.29106
|
|
6035.0000 -90.60144 -86.86338 3.73805 2.26517 -86.49706 785.73089
|
|
6040.0000 -90.79896 -86.77817 4.02080 2.19369 -87.30502 732.21683
|
|
6045.0000 -90.32945 -86.13044 4.19901 2.24113 -86.76879 758.65529
|
|
6050.0000 -91.36845 -87.04818 4.32027 2.25114 -86.65568 752.18964
|
|
6055.0000 -90.83190 -87.23767 3.59424 2.21517 -87.06224 749.90295
|
|
6060.0000 -90.39207 -85.91068 4.48139 2.27278 -86.41110 792.76977
|
|
6065.0000 -90.51354 -86.65161 3.86194 2.33833 -85.67018 885.75674
|
|
6070.0000 -89.67565 -85.62469 4.05096 2.28460 -86.27745 801.50694
|
|
6075.0000 -89.81790 -85.73102 4.08688 2.32577 -85.81215 797.65667
|
|
6080.0000 -89.88245 -85.81680 4.06566 2.30360 -86.06268 830.27516
|
|
6085.0000 -90.82265 -87.17915 3.64350 2.20620 -87.16358 756.53367
|
|
6090.0000 -89.41563 -85.14294 4.27269 2.31319 -85.95428 800.28284
|
|
6095.0000 -89.69890 -86.01841 3.68049 2.30214 -86.07914 819.52663
|
|
6100.0000 -89.38915 -85.42080 3.96835 2.35909 -85.43553 811.07073
|
|
6105.0000 -90.24648 -85.79422 4.45226 2.30740 -86.01971 833.26447
|
|
6110.0000 -89.50038 -85.26819 4.23219 2.33428 -85.71592 839.00051
|
|
6115.0000 -89.91442 -85.90458 4.00984 2.30935 -85.99766 815.97010
|
|
6120.0000 -90.43801 -86.65638 3.78163 2.24718 -86.70038 779.35500
|
|
6125.0000 -91.77456 -88.01356 3.76099 2.17675 -87.49649 726.25435
|
|
6130.0000 -90.82504 -87.75764 3.06740 2.09870 -88.37869 658.04859
|
|
6135.0000 -90.17081 -86.78244 3.38837 2.14445 -87.86152 694.02256
|
|
6140.0000 -90.19085 -87.47340 2.71745 2.23813 -86.80265 763.50220
|
|
6145.0000 -91.29476 -87.94631 3.34844 2.17834 -87.47852 698.57196
|
|
6150.0000 -90.99442 -87.60334 3.39108 2.17323 -87.53623 706.54547
|
|
6155.0000 -91.06222 -86.66071 4.40151 2.19646 -87.27372 719.58114
|
|
6160.0000 -90.45884 -87.19372 3.26512 2.22368 -86.96599 736.66786
|
|
6165.0000 -91.42188 -88.19817 3.22371 2.15824 -87.70565 689.33368
|
|
6170.0000 -91.57384 -87.86617 3.70767 2.12943 -88.03135 678.37674
|
|
6175.0000 -90.34792 -87.02889 3.31903 2.16388 -87.64191 721.57414
|
|
6180.0000 -90.38383 -86.40620 3.97764 2.29731 -86.13383 802.34538
|
|
6185.0000 -90.36806 -86.46990 3.89815 2.23662 -86.81981 724.13279
|
|
6190.0000 -89.42146 -86.19007 3.23139 2.29576 -86.15135 815.42411
|
|
6195.0000 -89.52523 -85.48590 4.03932 2.31369 -85.94869 772.62013
|
|
6200.0000 -89.38312 -85.46166 3.92146 2.33773 -85.67695 830.35861
|
|
6205.0000 -90.37248 -87.04874 3.32374 2.27364 -86.40129 773.45911
|
|
6210.0000 -92.17194 -88.55403 3.61791 2.10813 -88.27208 652.52202
|
|
6215.0000 -91.34390 -88.41283 2.93107 2.09055 -88.47080 664.93726
|
|
6220.0000 -90.85653 -87.23736 3.61917 2.13517 -87.96642 697.14560
|
|
6225.0000 -90.82797 -86.29259 4.53538 2.19571 -87.28214 712.87928
|
|
6230.0000 -90.60275 -86.93103 3.67172 2.24924 -86.67713 759.54075
|
|
6235.0000 -91.06348 -86.70998 4.35350 2.25157 -86.65083 779.81393
|
|
6240.0000 -90.05866 -85.76598 4.29268 2.30415 -86.05650 795.52304
|
|
6245.0000 -89.59674 -85.78453 3.81221 2.37066 -85.30473 848.54430
|
|
6250.0000 -88.73074 -84.82876 3.90199 2.35849 -85.44225 826.96946
|
|
FREEZING PROCESS: loop number 26 T-loop= 726.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 726.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.15536 1.10698 1.18216
|
|
force_rgl> df(natom) -1.39293 1.61049 -2.61669
|
|
6255.0000 -89.80718 -86.31663 3.49054 2.33169 -85.74521 812.81525
|
|
6260.0000 -91.88346 -86.68484 5.19862 2.29635 -86.14469 833.95635
|
|
6265.0000 -90.17116 -86.55734 3.61382 2.27352 -86.40269 783.47772
|
|
6270.0000 -89.86653 -85.55714 4.30939 2.31353 -85.95049 842.93725
|
|
6275.0000 -90.36115 -86.24849 4.11266 2.30003 -86.10305 777.07133
|
|
6280.0000 -90.23221 -86.40349 3.82872 2.22952 -86.89996 722.17769
|
|
6285.0000 -91.25770 -87.83493 3.42277 2.23115 -86.88157 766.81178
|
|
6290.0000 -91.32278 -87.77081 3.55197 2.18322 -87.42332 708.93881
|
|
6295.0000 -90.50330 -87.25911 3.24419 2.13092 -88.01447 684.94799
|
|
6300.0000 -90.64846 -87.40489 3.24357 2.19875 -87.24778 741.03450
|
|
6305.0000 -90.84484 -87.15877 3.68607 2.21530 -87.06072 742.65363
|
|
6310.0000 -90.67462 -85.66441 5.01021 2.25469 -86.61552 780.71196
|
|
6315.0000 -91.16474 -88.04299 3.12175 2.20581 -87.16797 742.99627
|
|
6320.0000 -91.05754 -87.50475 3.55279 2.12776 -88.05019 646.52954
|
|
6325.0000 -90.24333 -86.19883 4.04451 2.21722 -87.03909 760.45568
|
|
6330.0000 -91.64734 -88.00368 3.64367 2.18000 -87.45968 733.08488
|
|
6335.0000 -91.30995 -88.23120 3.07874 2.14817 -87.81947 706.98981
|
|
6340.0000 -89.96961 -86.79206 3.17755 2.14227 -87.88613 683.06217
|
|
6345.0000 -91.58026 -87.73654 3.84372 2.22007 -87.00685 780.48109
|
|
6350.0000 -90.36764 -87.83526 2.53238 2.19321 -87.31036 724.06639
|
|
6355.0000 -91.97486 -88.44045 3.53440 2.10893 -88.26303 630.05303
|
|
6360.0000 -91.08551 -87.28817 3.79734 2.14289 -87.87914 687.54677
|
|
6365.0000 -90.87199 -87.50708 3.36490 2.19664 -87.27162 713.28601
|
|
6370.0000 -89.85904 -85.76423 4.09480 2.23608 -86.82590 731.07748
|
|
6375.0000 -89.05809 -85.80523 3.25286 2.36302 -85.39106 841.81187
|
|
6380.0000 -90.31697 -87.50152 2.81545 2.21974 -87.01051 761.16695
|
|
6385.0000 -90.65536 -87.47272 3.18264 2.15906 -87.69645 691.35984
|
|
6390.0000 -90.62174 -86.83285 3.78889 2.22270 -86.97708 724.31970
|
|
6395.0000 -90.81377 -87.16328 3.65049 2.22844 -86.91217 732.11217
|
|
6400.0000 -90.26867 -86.90577 3.36289 2.22411 -86.96110 754.66308
|
|
6405.0000 -91.01251 -87.28516 3.72735 2.22244 -86.98005 793.63660
|
|
6410.0000 -90.50336 -86.53883 3.96453 2.16814 -87.59379 702.60296
|
|
6415.0000 -90.70986 -85.91015 4.79971 2.31215 -85.96604 810.43940
|
|
6420.0000 -91.39550 -88.13759 3.25791 2.17102 -87.56119 670.49470
|
|
6425.0000 -90.72216 -87.18486 3.53730 2.16306 -87.65119 677.53480
|
|
6430.0000 -91.32077 -88.01807 3.30270 2.19110 -87.33422 708.59102
|
|
6435.0000 -90.66640 -87.10072 3.56568 2.21017 -87.11867 747.34567
|
|
6440.0000 -91.82142 -88.32514 3.49628 2.20596 -87.16627 704.53992
|
|
6445.0000 -90.36774 -86.32125 4.04649 2.16161 -87.66762 696.31464
|
|
6450.0000 -89.44008 -86.12058 3.31950 2.26514 -86.49738 791.98864
|
|
6455.0000 -89.44773 -86.45183 2.99590 2.24740 -86.69791 692.84738
|
|
6460.0000 -89.50883 -86.21457 3.29425 2.26622 -86.48523 736.34049
|
|
6465.0000 -90.98952 -87.26931 3.72021 2.21874 -87.02188 751.44218
|
|
6470.0000 -90.92005 -86.91219 4.00786 2.21843 -87.02535 744.18634
|
|
6475.0000 -91.46779 -88.10430 3.36349 2.11704 -88.17138 661.11360
|
|
6480.0000 -89.54563 -85.52179 4.02385 2.23721 -86.81314 785.45580
|
|
6485.0000 -90.80881 -87.23499 3.57382 2.29647 -86.14332 770.82370
|
|
6490.0000 -90.37013 -87.24489 3.12524 2.22815 -86.91548 723.94227
|
|
6495.0000 -90.01472 -86.57351 3.44121 2.17203 -87.54982 715.41063
|
|
6500.0000 -89.74485 -86.29120 3.45365 2.23899 -86.79295 769.49330
|
|
FREEZING PROCESS: loop number 27 T-loop= 701.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 701.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.54682 1.01442 0.06739
|
|
force_rgl> df(natom) 1.02724 2.59184 -0.09747
|
|
6505.0000 -90.71637 -87.40117 3.31520 2.25840 -86.57362 781.70870
|
|
6510.0000 -91.59263 -88.79047 2.80215 2.11580 -88.18533 669.34382
|
|
6515.0000 -91.92459 -88.70197 3.22263 2.02838 -89.17345 578.21743
|
|
6520.0000 -91.95395 -88.98916 2.96479 2.09001 -88.47685 646.90844
|
|
6525.0000 -91.69204 -88.11603 3.57600 2.10117 -88.35078 677.22076
|
|
6530.0000 -91.39912 -88.07953 3.31959 2.13117 -88.01160 694.37651
|
|
6535.0000 -91.36089 -87.41525 3.94564 2.15729 -87.71643 692.26584
|
|
6540.0000 -90.72375 -86.96372 3.76003 2.20427 -87.18545 712.17204
|
|
6545.0000 -91.59348 -87.68851 3.90497 2.19700 -87.26753 714.61760
|
|
6550.0000 -91.46254 -88.01743 3.44511 2.13482 -87.97034 638.44991
|
|
6555.0000 -91.43933 -88.05582 3.38351 2.14796 -87.82186 632.91674
|
|
6560.0000 -91.23036 -87.79274 3.43762 2.15402 -87.75333 693.84491
|
|
6565.0000 -91.29748 -88.13684 3.16064 2.15574 -87.73390 689.74772
|
|
6570.0000 -90.48680 -86.15421 4.33259 2.20161 -87.21545 766.84760
|
|
6575.0000 -90.39363 -86.89332 3.50031 2.20048 -87.22824 724.19756
|
|
6580.0000 -90.35718 -86.40578 3.95140 2.25541 -86.60742 768.93224
|
|
6585.0000 -91.18761 -86.41570 4.77191 2.29691 -86.13831 811.61358
|
|
6590.0000 -90.83840 -87.92088 2.91752 2.17404 -87.52710 689.61876
|
|
6595.0000 -90.53608 -87.22171 3.31437 2.13418 -87.97764 692.58094
|
|
6600.0000 -91.65267 -87.25497 4.39771 2.19934 -87.24116 741.95492
|
|
6605.0000 -89.47926 -85.90591 3.57335 2.26891 -86.45483 794.87872
|
|
6610.0000 -91.55142 -86.81702 4.73439 2.30021 -86.10098 861.62797
|
|
6615.0000 -90.96572 -86.82442 4.14130 2.22764 -86.92128 763.54964
|
|
6620.0000 -90.79492 -86.34143 4.45348 2.27179 -86.42223 807.93691
|
|
6625.0000 -90.84858 -87.71268 3.13591 2.19503 -87.28986 739.59095
|
|
6630.0000 -91.40125 -87.39271 4.00853 2.18124 -87.44569 735.48119
|
|
6635.0000 -90.23631 -87.13599 3.10032 2.19266 -87.31664 732.29688
|
|
6640.0000 -90.88913 -87.27870 3.61043 2.19601 -87.27875 703.17694
|
|
6645.0000 -90.98270 -87.02598 3.95671 2.21723 -87.03893 729.25200
|
|
6650.0000 -90.30782 -86.95842 3.34939 2.24582 -86.71581 779.21698
|
|
6655.0000 -91.33821 -87.54639 3.79182 2.23605 -86.82622 748.14839
|
|
6660.0000 -91.66588 -88.32512 3.34076 2.10213 -88.33988 642.79759
|
|
6665.0000 -90.99636 -88.27853 2.71783 2.13196 -88.00277 668.00966
|
|
6670.0000 -91.41824 -87.93354 3.48469 2.09540 -88.41592 650.36428
|
|
6675.0000 -91.37868 -87.37504 4.00364 2.15791 -87.70936 719.60587
|
|
6680.0000 -90.34914 -86.87165 3.47749 2.22017 -87.00565 713.38797
|
|
6685.0000 -90.06458 -86.76992 3.29465 2.26470 -86.50240 780.75104
|
|
6690.0000 -89.87350 -85.63340 4.24011 2.28529 -86.26964 820.79868
|
|
6695.0000 -90.51206 -87.01322 3.49884 2.24261 -86.75201 735.46658
|
|
6700.0000 -90.55188 -86.71615 3.83573 2.23673 -86.81850 746.35345
|
|
6705.0000 -91.47139 -87.79582 3.67557 2.17229 -87.54687 714.04633
|
|
6710.0000 -91.39316 -88.10533 3.28783 2.11007 -88.25014 634.61755
|
|
6715.0000 -91.35057 -87.97787 3.37270 2.11721 -88.16939 645.66889
|
|
6720.0000 -90.15010 -87.16740 2.98270 2.14016 -87.91003 671.78737
|
|
6725.0000 -91.24246 -87.52379 3.71867 2.16020 -87.68356 699.89252
|
|
6730.0000 -91.52531 -87.24701 4.27830 2.16050 -87.68017 726.92189
|
|
6735.0000 -91.18270 -87.86270 3.32000 2.16880 -87.58635 727.27558
|
|
6740.0000 -90.84603 -87.52615 3.31989 2.17475 -87.51909 724.73131
|
|
6745.0000 -90.65007 -86.37127 4.27880 2.18965 -87.35070 705.06245
|
|
6750.0000 -91.39022 -86.91381 4.47641 2.29011 -86.21522 790.63006
|
|
FREEZING PROCESS: loop number 28 T-loop= 676.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 676.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.46826 0.55340 2.28156
|
|
force_rgl> df(natom) 1.64683 0.42814 -2.30688
|
|
6755.0000 -91.15746 -86.55904 4.59842 2.25025 -86.66567 777.39917
|
|
6760.0000 -90.88911 -87.32714 3.56197 2.21830 -87.02684 736.68231
|
|
6765.0000 -92.16514 -88.52341 3.64173 2.09596 -88.40965 653.70089
|
|
6770.0000 -91.95777 -88.58297 3.37480 2.07049 -88.69749 620.75340
|
|
6775.0000 -90.58721 -87.71649 2.87072 2.11020 -88.24869 642.70924
|
|
6780.0000 -91.39533 -87.63746 3.75787 2.19513 -87.28872 676.21116
|
|
6785.0000 -90.97876 -87.56223 3.41653 2.19395 -87.30207 740.90611
|
|
6790.0000 -90.54548 -87.42056 3.12492 2.14829 -87.81814 688.42351
|
|
6795.0000 -91.65533 -87.16386 4.49147 2.19519 -87.28800 711.64987
|
|
6800.0000 -91.26595 -87.05517 4.21078 2.21191 -87.09906 765.05910
|
|
6805.0000 -90.99638 -87.18853 3.80785 2.21370 -87.07879 728.59273
|
|
6810.0000 -90.91178 -87.16276 3.74903 2.18113 -87.44690 692.83695
|
|
6815.0000 -91.39349 -88.08316 3.31033 2.16537 -87.62509 691.15982
|
|
6820.0000 -90.74805 -87.47071 3.27734 2.14429 -87.86335 692.80866
|
|
6825.0000 -91.21711 -88.19648 3.02064 2.13240 -87.99770 688.42035
|
|
6830.0000 -91.04443 -87.85045 3.19398 2.10361 -88.32317 647.79866
|
|
6835.0000 -90.14731 -86.78858 3.35873 2.20599 -87.16594 737.06408
|
|
6840.0000 -91.53304 -87.90584 3.62721 2.18447 -87.40915 734.42529
|
|
6845.0000 -91.02110 -87.59766 3.42344 2.13839 -87.93006 694.72398
|
|
6850.0000 -90.47444 -86.76090 3.71355 2.17887 -87.47251 690.07877
|
|
6855.0000 -90.75718 -86.55656 4.20062 2.21771 -87.03350 721.63812
|
|
6860.0000 -90.35748 -87.14607 3.21140 2.23086 -86.88491 749.37528
|
|
6865.0000 -91.70252 -87.98640 3.71612 2.19052 -87.34085 711.15850
|
|
6870.0000 -90.43310 -87.96287 2.47024 2.13979 -87.91422 640.83945
|
|
6875.0000 -89.26834 -85.90014 3.36820 2.21127 -87.10624 710.93256
|
|
6880.0000 -90.20484 -86.63392 3.57092 2.26654 -86.48160 770.51793
|
|
6885.0000 -90.67713 -87.32051 3.35661 2.23206 -86.87133 753.88749
|
|
6890.0000 -91.07413 -87.54232 3.53181 2.18777 -87.37194 745.81310
|
|
6895.0000 -90.38879 -86.49554 3.89325 2.22910 -86.90479 745.50838
|
|
6900.0000 -91.51757 -87.25283 4.26474 2.23236 -86.86795 724.20499
|
|
6905.0000 -91.52911 -88.44650 3.08261 2.16116 -87.67268 729.28235
|
|
6910.0000 -91.06011 -88.00420 3.05591 2.14641 -87.83936 694.37383
|
|
6915.0000 -91.45405 -88.38502 3.06903 2.13449 -87.97412 672.73634
|
|
6920.0000 -92.04319 -88.42622 3.61697 2.09077 -88.46823 654.18882
|
|
6925.0000 -91.05995 -87.84801 3.21194 2.14547 -87.84996 689.57213
|
|
6930.0000 -91.58579 -88.14321 3.44257 2.15402 -87.75338 682.06142
|
|
6935.0000 -90.79258 -88.12116 2.67142 2.09759 -88.39115 673.15298
|
|
6940.0000 -92.08385 -88.42639 3.65747 2.10866 -88.26607 634.12524
|
|
6945.0000 -91.95198 -88.66833 3.28366 2.05057 -88.92267 617.47270
|
|
6950.0000 -91.69584 -88.50593 3.18991 2.10725 -88.28206 628.78593
|
|
6955.0000 -91.15056 -87.96119 3.18937 2.11024 -88.24827 632.98232
|
|
6960.0000 -91.92867 -88.65695 3.27172 2.07793 -88.61345 638.08061
|
|
6965.0000 -91.56445 -88.91531 2.64914 2.06364 -88.77495 648.50046
|
|
6970.0000 -91.20631 -88.58368 2.62263 2.08613 -88.52068 619.77801
|
|
6975.0000 -91.91440 -88.47092 3.44347 2.10384 -88.32061 669.38319
|
|
6980.0000 -90.81922 -88.17617 2.64305 2.13122 -88.01104 678.66571
|
|
6985.0000 -91.03339 -88.22978 2.80361 2.12288 -88.10532 638.58451
|
|
6990.0000 -90.96324 -87.67846 3.28478 2.12959 -88.02949 660.27495
|
|
6995.0000 -90.67557 -86.88371 3.79186 2.16486 -87.63089 682.28216
|
|
7000.0000 -91.06105 -87.56410 3.49695 2.21707 -87.04072 729.15386
|
|
FREEZING PROCESS: loop number 29 T-loop= 651.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 651.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59990 2.27754 0.23531
|
|
force_rgl> df(natom) 0.02314 -1.66876 -2.69773
|
|
7005.0000 -91.31442 -87.97776 3.33667 2.20167 -87.21478 761.81958
|
|
7010.0000 -91.33670 -88.29499 3.04171 2.14049 -87.90631 694.02946
|
|
7015.0000 -91.54668 -88.71160 2.83508 2.03318 -89.11923 624.31021
|
|
7020.0000 -91.56709 -88.68398 2.88310 2.10741 -88.28018 667.19736
|
|
7025.0000 -91.57951 -88.20148 3.37803 2.09287 -88.44450 654.93217
|
|
7030.0000 -90.91990 -87.43182 3.48808 2.14713 -87.83125 716.92203
|
|
7035.0000 -91.36139 -88.06717 3.29422 2.11427 -88.20267 669.09931
|
|
7040.0000 -91.43989 -88.43727 3.00262 2.07236 -88.67640 604.46653
|
|
7045.0000 -91.44806 -88.28726 3.16081 2.14441 -87.86204 670.23658
|
|
7050.0000 -90.97377 -87.95400 3.01977 2.08818 -88.49755 649.73390
|
|
7055.0000 -91.31718 -87.81967 3.49751 2.13194 -88.00297 700.44290
|
|
7060.0000 -91.69178 -88.57440 3.11738 2.10199 -88.34142 659.01576
|
|
7065.0000 -91.23121 -88.20790 3.02331 2.09888 -88.37662 636.08521
|
|
7070.0000 -91.80482 -88.86791 2.93691 2.06249 -88.78788 622.46631
|
|
7075.0000 -91.02679 -87.63320 3.39359 2.12400 -88.09265 662.03683
|
|
7080.0000 -91.49099 -87.93680 3.55420 2.15871 -87.70041 707.79641
|
|
7085.0000 -91.36783 -87.99574 3.37209 2.12186 -88.11689 664.30591
|
|
7090.0000 -92.47472 -89.27971 3.19501 2.10911 -88.26098 700.80035
|
|
7095.0000 -92.54375 -89.69250 2.85125 2.00540 -89.43319 575.97672
|
|
7100.0000 -91.97937 -89.05399 2.92538 1.99268 -89.57700 583.00648
|
|
7105.0000 -92.76186 -89.29964 3.46222 1.99443 -89.55724 568.35948
|
|
7110.0000 -91.63550 -88.54243 3.09307 2.03253 -89.12651 609.85338
|
|
7115.0000 -90.81196 -88.12891 2.68304 2.13421 -87.97734 674.88036
|
|
7120.0000 -91.82620 -88.39419 3.43201 2.11174 -88.23126 669.49036
|
|
7125.0000 -90.82375 -87.91625 2.90751 2.13060 -88.01805 705.25972
|
|
7130.0000 -90.45894 -87.47637 2.98257 2.19253 -87.31808 702.36784
|
|
7135.0000 -90.91470 -87.35817 3.55653 2.19347 -87.30744 744.46271
|
|
7140.0000 -90.75538 -86.89635 3.85903 2.18406 -87.41388 747.58689
|
|
7145.0000 -91.12173 -87.65148 3.47025 2.20101 -87.22223 714.70831
|
|
7150.0000 -92.45792 -89.58090 2.87702 2.07074 -88.69471 634.47082
|
|
7155.0000 -92.70370 -88.68420 4.01950 2.06201 -88.79338 627.04306
|
|
7160.0000 -92.16201 -88.03298 4.12903 2.12812 -88.04610 706.31327
|
|
7165.0000 -91.65434 -88.37388 3.28046 2.08625 -88.51936 646.42240
|
|
7170.0000 -91.74003 -88.57646 3.16357 2.04947 -88.93506 607.81606
|
|
7175.0000 -90.86805 -87.98142 2.88663 2.11696 -88.17226 654.21746
|
|
7180.0000 -91.04031 -87.72221 3.31810 2.14537 -87.85110 707.57091
|
|
7185.0000 -91.22010 -88.08530 3.13480 2.10820 -88.27131 668.94973
|
|
7190.0000 -90.40689 -87.17983 3.22706 2.14907 -87.80937 661.96420
|
|
7195.0000 -91.22899 -86.61275 4.61624 2.22086 -86.99784 775.44699
|
|
7200.0000 -90.60617 -86.38295 4.22322 2.22750 -86.92282 761.14291
|
|
7205.0000 -91.50737 -88.16672 3.34065 2.19280 -87.31506 729.58142
|
|
7210.0000 -91.34771 -87.77674 3.57096 2.13177 -88.00491 677.46158
|
|
7215.0000 -91.52467 -88.03290 3.49177 2.11405 -88.20514 666.32623
|
|
7220.0000 -91.99645 -89.25435 2.74210 2.06386 -88.77243 595.92499
|
|
7225.0000 -91.68273 -88.16987 3.51285 2.06294 -88.78285 614.07315
|
|
7230.0000 -90.94597 -87.23252 3.71345 2.16883 -87.58593 713.65897
|
|
7235.0000 -91.85681 -88.30964 3.54716 2.12611 -88.06879 661.43567
|
|
7240.0000 -91.73470 -88.46363 3.27107 2.08560 -88.52671 647.26380
|
|
7245.0000 -92.24015 -89.00244 3.23771 2.03725 -89.07323 604.10236
|
|
7250.0000 -91.55128 -87.86630 3.68498 2.09533 -88.41670 647.15504
|
|
FREEZING PROCESS: loop number 30 T-loop= 626.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 626.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.43319 -1.09732 1.76455
|
|
force_rgl> df(natom) 0.63467 -1.19508 -0.01800
|
|
7255.0000 -92.14714 -88.86366 3.28348 2.13565 -87.96102 649.56666
|
|
7260.0000 -91.79874 -89.24181 2.55692 2.04625 -88.97152 588.56915
|
|
7265.0000 -91.55521 -89.20149 2.35373 1.98727 -89.63815 566.65639
|
|
7270.0000 -92.54295 -89.72068 2.82227 1.99344 -89.56834 555.79084
|
|
7275.0000 -93.03533 -90.13071 2.90462 1.94390 -90.12835 519.16149
|
|
7280.0000 -92.80306 -90.02848 2.77457 1.96626 -89.87555 577.03874
|
|
7285.0000 -91.95034 -89.70081 2.24953 1.98871 -89.62186 571.23922
|
|
7290.0000 -92.14867 -89.41782 2.73085 2.01881 -89.28160 583.85761
|
|
7295.0000 -91.98552 -88.84919 3.13633 2.01228 -89.35542 563.47535
|
|
7300.0000 -91.14378 -88.45303 2.69075 2.07325 -88.66634 632.25557
|
|
7305.0000 -91.63392 -88.35852 3.27540 2.07370 -88.66123 624.93160
|
|
7310.0000 -91.83066 -88.65957 3.17109 2.07784 -88.61448 634.26251
|
|
7315.0000 -91.84005 -88.69011 3.14995 2.08796 -88.50006 643.11943
|
|
7320.0000 -90.77916 -88.12711 2.65205 2.05770 -88.84207 598.23975
|
|
7325.0000 -91.97273 -88.75526 3.21747 2.07389 -88.65911 638.64021
|
|
7330.0000 -90.99575 -88.29602 2.69973 2.07868 -88.60499 639.76993
|
|
7335.0000 -91.92923 -88.72036 3.20887 2.06312 -88.78082 631.22992
|
|
7340.0000 -92.53830 -89.74735 2.79096 2.04594 -88.97500 625.63558
|
|
7345.0000 -91.57439 -88.53231 3.04208 2.01313 -89.34588 588.57043
|
|
7350.0000 -91.04095 -87.96378 3.07717 2.10518 -88.30545 666.90027
|
|
7355.0000 -91.58285 -88.05151 3.53133 2.10926 -88.25925 646.25864
|
|
7360.0000 -91.63254 -88.61495 3.01759 2.07737 -88.61974 637.33597
|
|
7365.0000 -91.60568 -88.67681 2.92887 2.08496 -88.53396 635.80364
|
|
7370.0000 -91.44884 -88.06352 3.38532 2.09083 -88.46765 634.25194
|
|
7375.0000 -91.82139 -88.98622 2.83517 2.07702 -88.62372 615.74433
|
|
7380.0000 -91.06192 -88.27124 2.79068 2.07977 -88.59263 612.51523
|
|
7385.0000 -91.30780 -87.70448 3.60332 2.14412 -87.86532 686.62574
|
|
7390.0000 -90.62817 -88.07822 2.54995 2.10648 -88.29074 613.97984
|
|
7395.0000 -91.68821 -89.41966 2.26855 2.08014 -88.58846 613.70320
|
|
7400.0000 -91.75531 -88.62730 3.12801 2.00758 -89.40861 551.66678
|
|
7405.0000 -92.40010 -89.63504 2.76506 2.03633 -89.08361 579.38518
|
|
7410.0000 -91.55398 -88.96077 2.59321 1.99627 -89.53643 549.41392
|
|
7415.0000 -92.47752 -89.89387 2.58366 2.01940 -89.27494 559.26794
|
|
7420.0000 -92.52030 -89.51358 3.00671 1.97097 -89.82239 522.21503
|
|
7425.0000 -92.53701 -89.82085 2.71616 1.99575 -89.54229 561.51611
|
|
7430.0000 -92.62736 -89.63682 2.99054 1.97889 -89.73287 537.01587
|
|
7435.0000 -91.09557 -88.71950 2.37607 1.99394 -89.56270 543.74361
|
|
7440.0000 -91.41407 -88.12547 3.28860 2.09941 -88.37064 658.53809
|
|
7445.0000 -91.65379 -88.25004 3.40375 2.10547 -88.30215 652.73255
|
|
7450.0000 -91.85182 -88.58485 3.26698 2.07641 -88.63059 645.51185
|
|
7455.0000 -92.87900 -88.43090 4.44810 2.02713 -89.18763 592.44796
|
|
7460.0000 -91.20929 -88.14220 3.06708 2.13279 -87.99333 685.48213
|
|
7465.0000 -91.05509 -87.96105 3.09403 2.16263 -87.65602 676.52944
|
|
7470.0000 -90.89679 -87.82235 3.07444 2.12285 -88.10565 625.57523
|
|
7475.0000 -91.99370 -89.63103 2.36267 2.10970 -88.25433 647.46946
|
|
7480.0000 -91.27138 -88.20894 3.06243 2.06399 -88.77094 647.38279
|
|
7485.0000 -91.56391 -88.63431 2.92960 2.11258 -88.22173 698.28977
|
|
7490.0000 -92.57003 -89.64623 2.92380 2.04051 -89.03641 602.83832
|
|
7495.0000 -92.35787 -88.88366 3.47421 2.02638 -89.19604 596.85302
|
|
7500.0000 -92.12237 -88.87034 3.25203 2.02298 -89.23445 613.12038
|
|
FREEZING PROCESS: loop number 31 T-loop= 601.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 601.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.21462 2.43571 -1.10079
|
|
force_rgl> df(natom) -2.04978 -0.47150 -2.53767
|
|
7505.0000 -92.30693 -89.66175 2.64518 2.02706 -89.18842 576.68866
|
|
7510.0000 -90.96579 -88.35427 2.61152 2.04019 -89.04003 607.49584
|
|
7515.0000 -91.86415 -89.16003 2.70412 2.09176 -88.45709 637.82826
|
|
7520.0000 -91.94612 -89.21598 2.73014 2.04112 -89.02943 568.62004
|
|
7525.0000 -92.01710 -88.84206 3.17504 2.04000 -89.04209 583.65087
|
|
7530.0000 -90.72760 -86.93079 3.79681 2.11227 -88.22524 647.32638
|
|
7535.0000 -91.36809 -88.40239 2.96570 2.15887 -87.69861 714.67413
|
|
7540.0000 -92.93905 -89.38809 3.55096 2.04302 -89.00794 593.20292
|
|
7545.0000 -92.07478 -89.56885 2.50593 1.99682 -89.53014 571.58800
|
|
7550.0000 -92.34280 -89.36934 2.97347 2.00007 -89.49340 559.36903
|
|
7555.0000 -91.76906 -89.38576 2.38330 2.01220 -89.35638 595.15524
|
|
7560.0000 -92.10863 -89.37835 2.73029 1.99046 -89.60208 534.37430
|
|
7565.0000 -91.88853 -89.20844 2.68009 2.02599 -89.20045 549.15520
|
|
7570.0000 -92.36831 -89.55213 2.81618 2.02452 -89.21706 563.00961
|
|
7575.0000 -91.81503 -88.87078 2.94425 2.00455 -89.44278 526.84813
|
|
7580.0000 -92.20608 -88.68969 3.51640 2.01785 -89.29247 572.82459
|
|
7585.0000 -92.32359 -88.89842 3.42517 2.10455 -88.31258 637.54753
|
|
7590.0000 -91.98461 -89.31036 2.67424 2.03322 -89.11877 579.36335
|
|
7595.0000 -92.49088 -89.26313 3.22775 2.02344 -89.22931 588.17528
|
|
7600.0000 -92.90839 -89.94812 2.96027 1.99236 -89.58062 548.44461
|
|
7605.0000 -91.99134 -89.46037 2.53097 1.98534 -89.65997 565.98921
|
|
7610.0000 -92.29536 -89.26127 3.03410 1.99569 -89.54296 594.38814
|
|
7615.0000 -92.18034 -88.64721 3.53313 2.06594 -88.74898 617.44621
|
|
7620.0000 -92.35177 -89.10654 3.24523 2.12444 -88.08775 677.90715
|
|
7625.0000 -92.40133 -89.21088 3.19044 2.02234 -89.24171 576.56103
|
|
7630.0000 -91.34622 -88.41030 2.93592 2.09600 -88.40914 632.38523
|
|
7635.0000 -92.51697 -89.82407 2.69290 2.06573 -88.75134 604.46884
|
|
7640.0000 -92.31717 -88.91424 3.40293 2.05363 -88.88810 609.51190
|
|
7645.0000 -91.95022 -88.68157 3.26865 2.01617 -89.31152 589.90501
|
|
7650.0000 -91.18422 -88.42353 2.76068 2.07141 -88.68707 623.55071
|
|
7655.0000 -91.71597 -88.80229 2.91368 2.08116 -88.57688 631.68200
|
|
7660.0000 -90.75937 -87.41227 3.34710 2.13120 -88.01130 639.37616
|
|
7665.0000 -91.70564 -88.92722 2.77842 2.15524 -87.73958 704.26763
|
|
7670.0000 -92.06817 -89.37701 2.69116 2.02783 -89.17969 581.77642
|
|
7675.0000 -91.81514 -89.16012 2.65502 2.04030 -89.03874 558.68861
|
|
7680.0000 -92.24683 -88.42503 3.82179 2.09296 -88.44358 633.73057
|
|
7685.0000 -92.46634 -89.11154 3.35479 2.04847 -88.94636 612.94779
|
|
7690.0000 -91.24073 -88.18607 3.05466 2.02338 -89.22995 555.41823
|
|
7695.0000 -91.59474 -88.48174 3.11299 2.05665 -88.85396 608.69459
|
|
7700.0000 -91.41985 -88.85338 2.56647 2.08775 -88.50246 605.24788
|
|
7705.0000 -90.69509 -87.82261 2.87248 2.07310 -88.66804 603.85492
|
|
7710.0000 -91.65196 -88.57494 3.07701 2.11655 -88.17688 630.98133
|
|
7715.0000 -91.83280 -88.86355 2.96925 2.06682 -88.73898 583.51636
|
|
7720.0000 -91.29212 -88.47972 2.81240 2.11231 -88.22484 674.08486
|
|
7725.0000 -92.35249 -89.37269 2.97980 2.04726 -88.96009 593.47438
|
|
7730.0000 -91.67171 -88.70169 2.97002 2.02186 -89.24711 559.25630
|
|
7735.0000 -91.88852 -88.88839 3.00013 2.10258 -88.33484 642.79728
|
|
7740.0000 -92.36174 -89.51196 2.84978 2.04402 -88.99674 597.72879
|
|
7745.0000 -91.50141 -88.08567 3.41574 2.08044 -88.58501 607.94759
|
|
7750.0000 -92.08683 -88.77172 3.31511 2.10291 -88.33102 674.65638
|
|
FREEZING PROCESS: loop number 32 T-loop= 576.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 576.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.96438 -4.08210 4.61270
|
|
force_rgl> df(natom) -3.68559 4.18499 -6.28853
|
|
7755.0000 -92.20335 -89.39748 2.80587 2.03489 -89.09994 592.63861
|
|
7760.0000 -91.58163 -88.00959 3.57204 2.09348 -88.43769 617.47674
|
|
7765.0000 -91.81382 -88.88957 2.92425 2.06993 -88.70378 594.41808
|
|
7770.0000 -91.86257 -89.32403 2.53854 2.06128 -88.80157 593.99128
|
|
7775.0000 -92.36615 -89.04156 3.32459 2.06073 -88.80782 593.56042
|
|
7780.0000 -92.25368 -89.20314 3.05054 2.05784 -88.84043 615.85107
|
|
7785.0000 -92.58114 -88.94555 3.63559 2.05826 -88.83572 615.74145
|
|
7790.0000 -92.65608 -90.03375 2.62233 1.98240 -89.69320 548.68795
|
|
7795.0000 -92.80824 -89.64210 3.16614 1.95551 -89.99709 515.67124
|
|
7800.0000 -92.43628 -88.90307 3.53321 2.03352 -89.11536 591.95112
|
|
7805.0000 -92.31422 -89.52388 2.79034 1.99481 -89.55295 571.57106
|
|
7810.0000 -92.35007 -89.36234 2.98773 2.02804 -89.17732 593.32662
|
|
7815.0000 -91.64024 -88.87073 2.76951 2.03170 -89.13595 590.97736
|
|
7820.0000 -93.16014 -90.04315 3.11699 2.03227 -89.12952 594.89486
|
|
7825.0000 -92.42404 -89.77493 2.64910 1.98430 -89.67165 562.38568
|
|
7830.0000 -92.97616 -90.26914 2.70702 1.95908 -89.95673 547.54069
|
|
7835.0000 -93.09788 -90.89541 2.20247 1.92317 -90.36264 486.03307
|
|
7840.0000 -92.45951 -89.78199 2.67752 1.88829 -90.75688 491.87251
|
|
7845.0000 -91.92160 -89.46888 2.45273 1.98085 -89.71068 562.29081
|
|
7850.0000 -92.34589 -89.42470 2.92119 1.98274 -89.68933 527.20622
|
|
7855.0000 -92.59574 -89.92202 2.67372 1.98949 -89.61309 561.61531
|
|
7860.0000 -93.15268 -90.48996 2.66272 1.92643 -90.32581 520.09178
|
|
7865.0000 -93.06849 -90.60456 2.46393 1.89861 -90.64024 497.25729
|
|
7870.0000 -91.80601 -89.10858 2.69743 1.99388 -89.56340 545.19296
|
|
7875.0000 -91.76427 -89.13249 2.63178 2.04368 -89.00052 618.91217
|
|
7880.0000 -92.57135 -90.15695 2.41440 1.98403 -89.67473 550.42387
|
|
7885.0000 -92.93318 -90.05283 2.88035 1.97129 -89.81878 538.00321
|
|
7890.0000 -92.61688 -90.10912 2.50775 1.96886 -89.84620 541.44943
|
|
7895.0000 -91.27790 -88.67329 2.60461 1.98660 -89.64566 535.25240
|
|
7900.0000 -92.12732 -89.43466 2.69266 2.08501 -88.53344 646.06697
|
|
7905.0000 -92.05467 -88.55767 3.49700 2.05724 -88.84731 614.45165
|
|
7910.0000 -92.43378 -89.01949 3.41429 2.04151 -89.02506 619.54457
|
|
7915.0000 -91.53959 -88.95182 2.58778 2.00561 -89.43082 561.63194
|
|
7920.0000 -91.95521 -88.94436 3.01085 2.03867 -89.05715 598.65147
|
|
7925.0000 -91.60882 -89.12627 2.48255 2.02542 -89.20687 599.06048
|
|
7930.0000 -91.56887 -89.30228 2.26659 2.02981 -89.15732 562.08965
|
|
7935.0000 -91.62079 -89.00724 2.61355 2.00606 -89.42573 555.93955
|
|
7940.0000 -92.62941 -89.02986 3.59955 2.01267 -89.35105 579.43617
|
|
7945.0000 -92.63658 -90.14553 2.49105 1.99560 -89.54401 574.78127
|
|
7950.0000 -92.59700 -89.62218 2.97482 1.97784 -89.74470 561.56905
|
|
7955.0000 -92.00368 -89.19749 2.80619 2.00324 -89.45762 562.00887
|
|
7960.0000 -92.21887 -89.06728 3.15160 2.01391 -89.33700 561.73256
|
|
7965.0000 -91.77211 -88.84434 2.92777 2.04285 -89.00990 618.50904
|
|
7970.0000 -92.29941 -89.65253 2.64688 1.99674 -89.53109 572.56006
|
|
7975.0000 -92.07174 -89.71702 2.35471 1.97396 -89.78853 552.13505
|
|
7980.0000 -91.51235 -89.06967 2.44268 2.01603 -89.31305 550.85223
|
|
7985.0000 -91.79246 -88.84610 2.94636 2.06258 -88.78691 600.28715
|
|
7990.0000 -91.84096 -89.12852 2.71244 2.05133 -88.91405 563.34091
|
|
7995.0000 -91.18675 -88.58287 2.60388 2.04500 -88.98559 583.83109
|
|
8000.0000 -91.33059 -88.36303 2.96757 2.04045 -89.03700 583.37310
|
|
FREEZING PROCESS: loop number 33 T-loop= 551.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 551.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.39755 0.71117 -0.88321
|
|
force_rgl> df(natom) -2.19423 -2.56173 -2.92140
|
|
8005.0000 -91.81221 -89.00856 2.80365 2.09890 -88.37641 664.83771
|
|
8010.0000 -91.53575 -88.51718 3.01857 2.04405 -88.99639 607.57500
|
|
8015.0000 -91.74590 -88.88506 2.86084 2.05011 -88.92780 603.78717
|
|
8020.0000 -91.95170 -88.56243 3.38928 2.06051 -88.81031 621.70546
|
|
8025.0000 -92.78107 -90.31291 2.46816 2.08959 -88.48160 641.94294
|
|
8030.0000 -92.17486 -89.26848 2.90638 1.97468 -89.78047 536.31634
|
|
8035.0000 -92.05853 -89.10451 2.95401 2.01082 -89.37197 598.86731
|
|
8040.0000 -91.39072 -88.37405 3.01667 2.04314 -89.00667 632.83368
|
|
8045.0000 -92.50933 -89.91357 2.59576 2.05038 -88.92475 602.57204
|
|
8050.0000 -91.64668 -88.98672 2.65996 2.00645 -89.42130 570.90038
|
|
8055.0000 -92.13413 -89.34807 2.78606 2.01618 -89.31139 573.94188
|
|
8060.0000 -92.27821 -89.07660 3.20161 2.05242 -88.90169 599.05419
|
|
8065.0000 -92.59259 -89.14131 3.45129 2.00568 -89.43000 611.38205
|
|
8070.0000 -91.79097 -89.41180 2.37917 2.02429 -89.21968 605.40560
|
|
8075.0000 -91.98818 -89.95067 2.03750 1.99941 -89.50090 544.04586
|
|
8080.0000 -91.47473 -88.80605 2.66868 2.02172 -89.24878 575.24080
|
|
8085.0000 -91.39285 -89.05615 2.33669 2.03659 -89.08071 604.24306
|
|
8090.0000 -91.20077 -89.02506 2.17571 1.99286 -89.57496 541.27310
|
|
8095.0000 -92.15505 -89.13383 3.02122 2.03076 -89.14652 560.66695
|
|
8100.0000 -92.25713 -89.36514 2.89199 2.06804 -88.72518 589.79316
|
|
8105.0000 -92.91765 -90.25397 2.66367 1.96868 -89.84828 527.09432
|
|
8110.0000 -92.71393 -89.79837 2.91555 1.94688 -90.09467 513.01255
|
|
8115.0000 -91.47139 -89.02941 2.44198 1.99087 -89.59740 522.56663
|
|
8120.0000 -92.13667 -89.53569 2.60098 2.04162 -89.02384 591.45425
|
|
8125.0000 -92.91294 -89.89196 3.02099 1.95905 -89.95705 534.87173
|
|
8130.0000 -91.93446 -89.28931 2.64516 1.97808 -89.74203 567.53352
|
|
8135.0000 -91.06687 -88.47776 2.58911 2.08205 -88.56688 660.19745
|
|
8140.0000 -93.12581 -89.77901 3.34680 2.03839 -89.06033 601.27054
|
|
8145.0000 -92.71130 -90.23936 2.47194 1.94036 -90.16840 532.25581
|
|
8150.0000 -91.95719 -89.05784 2.89935 1.98944 -89.61357 527.46970
|
|
8155.0000 -92.39848 -90.02319 2.37529 1.97380 -89.79036 557.07899
|
|
8160.0000 -92.56887 -90.19971 2.36915 1.92904 -90.29628 490.06103
|
|
8165.0000 -92.18133 -89.31903 2.86230 1.97987 -89.72179 521.80474
|
|
8170.0000 -91.67780 -88.58611 3.09169 2.02667 -89.19278 578.50020
|
|
8175.0000 -92.41777 -89.21511 3.20266 2.06768 -88.72925 635.16252
|
|
8180.0000 -92.99309 -90.36048 2.63260 1.97006 -89.83269 544.16905
|
|
8185.0000 -92.30453 -89.50081 2.80373 1.96345 -89.90736 537.84576
|
|
8190.0000 -92.59273 -90.35131 2.24142 1.95408 -90.01328 535.16138
|
|
8195.0000 -92.34718 -89.83133 2.51585 1.92830 -90.30471 515.01420
|
|
8200.0000 -91.13184 -87.36639 3.76545 2.07731 -88.62047 626.53006
|
|
8205.0000 -91.89207 -89.09675 2.79532 2.13148 -88.00818 666.07763
|
|
8210.0000 -92.41801 -89.42518 2.99283 1.99238 -89.58034 549.20636
|
|
8215.0000 -92.78231 -90.04716 2.73515 1.96742 -89.86245 515.08042
|
|
8220.0000 -92.04640 -89.95492 2.09148 1.95853 -89.96303 514.75701
|
|
8225.0000 -92.50346 -89.91716 2.58630 1.99748 -89.52269 555.27691
|
|
8230.0000 -92.23646 -88.86904 3.36742 1.99977 -89.49679 543.57229
|
|
8235.0000 -91.65117 -89.17714 2.47403 2.03255 -89.12633 571.22816
|
|
8240.0000 -92.60531 -89.71441 2.89090 1.98885 -89.62031 584.50691
|
|
8245.0000 -92.34641 -90.09747 2.24894 1.98817 -89.62791 545.71706
|
|
8250.0000 -92.58215 -89.79160 2.79055 1.92606 -90.32999 497.63961
|
|
FREEZING PROCESS: loop number 34 T-loop= 526.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 526.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50259 0.89374 -2.29499
|
|
force_rgl> df(natom) 0.04320 0.58123 -1.43565
|
|
8255.0000 -92.79911 -90.24517 2.55394 1.95584 -89.99334 514.98179
|
|
8260.0000 -93.26196 -90.31684 2.94511 1.94079 -90.16350 505.93962
|
|
8265.0000 -92.48725 -90.21784 2.26941 1.96244 -89.91882 563.25588
|
|
8270.0000 -93.05237 -90.40291 2.64946 1.92332 -90.36094 499.07387
|
|
8275.0000 -92.67030 -90.16773 2.50256 1.94323 -90.13592 529.97709
|
|
8280.0000 -92.74299 -89.76822 2.97478 1.96581 -89.88073 560.05901
|
|
8285.0000 -93.22119 -90.49887 2.72232 1.93686 -90.20789 536.77085
|
|
8290.0000 -92.69426 -89.70473 2.98953 1.90131 -90.60970 500.97517
|
|
8295.0000 -92.65361 -89.93883 2.71478 1.98072 -89.71216 541.77472
|
|
8300.0000 -93.17493 -90.12819 3.04674 1.96675 -89.87003 553.46049
|
|
8305.0000 -91.98725 -89.08191 2.90534 1.95380 -90.01639 529.45276
|
|
8310.0000 -92.33858 -89.80492 2.53366 2.00680 -89.41735 588.71684
|
|
8315.0000 -92.57305 -90.04059 2.53245 1.97388 -89.78942 573.70120
|
|
8320.0000 -93.01848 -90.37435 2.64413 1.92620 -90.32838 520.81461
|
|
8325.0000 -92.77212 -90.27077 2.50135 1.93979 -90.17481 532.13080
|
|
8330.0000 -93.16309 -91.22439 1.93870 1.88528 -90.79085 461.85732
|
|
8335.0000 -92.87689 -90.82498 2.05191 1.88483 -90.79595 451.34422
|
|
8340.0000 -92.35592 -89.60704 2.74887 1.90883 -90.52474 477.10123
|
|
8345.0000 -92.70743 -90.30469 2.40275 1.96835 -89.85193 522.67005
|
|
8350.0000 -92.67924 -90.03239 2.64685 1.95363 -90.01841 517.79969
|
|
8355.0000 -92.28464 -89.69303 2.59161 1.98648 -89.64700 547.67018
|
|
8360.0000 -92.96668 -90.34536 2.62132 1.97997 -89.72069 526.66870
|
|
8365.0000 -92.46438 -89.84271 2.62167 1.97474 -89.77979 522.03990
|
|
8370.0000 -91.83041 -89.69642 2.13399 1.98945 -89.61348 544.18827
|
|
8375.0000 -92.86922 -90.32412 2.54510 1.95681 -89.98241 503.41307
|
|
8380.0000 -93.12854 -90.59730 2.53124 1.96495 -89.89039 550.11686
|
|
8385.0000 -92.83177 -90.24986 2.58192 1.89377 -90.69497 495.04726
|
|
8390.0000 -92.43028 -90.16886 2.26142 1.95110 -90.04692 516.72367
|
|
8395.0000 -92.83106 -90.41835 2.41271 1.93109 -90.27315 496.69527
|
|
8400.0000 -93.25340 -90.52891 2.72449 1.91269 -90.48105 512.23447
|
|
8405.0000 -92.70226 -90.05433 2.64793 1.94720 -90.09109 547.97930
|
|
8410.0000 -92.73819 -89.80823 2.92996 1.94087 -90.16253 513.76372
|
|
8415.0000 -92.48248 -89.97971 2.50276 1.95501 -90.00270 509.43563
|
|
8420.0000 -92.65849 -89.62338 3.03511 1.94028 -90.16925 513.84941
|
|
8425.0000 -91.18020 -88.80781 2.37239 2.00942 -89.38777 568.22053
|
|
8430.0000 -91.92306 -89.26512 2.65794 2.05894 -88.82804 624.38518
|
|
8435.0000 -93.27121 -90.43285 2.83836 1.94750 -90.08764 504.54627
|
|
8440.0000 -93.21712 -91.36943 1.84769 1.89215 -90.71328 484.35815
|
|
8445.0000 -93.89748 -91.29774 2.59975 1.83497 -91.35954 431.20790
|
|
8450.0000 -93.06077 -90.53599 2.52478 1.87010 -90.96253 462.89624
|
|
8455.0000 -91.93037 -89.17695 2.75342 1.96645 -89.87340 582.67271
|
|
8460.0000 -93.07046 -89.97890 3.09156 2.03516 -89.09680 624.12550
|
|
8465.0000 -92.51435 -89.72145 2.79290 1.94808 -90.08106 521.45247
|
|
8470.0000 -92.61566 -89.81517 2.80049 1.95689 -89.98146 541.20558
|
|
8475.0000 -92.18724 -89.15417 3.03307 1.97965 -89.72423 516.47609
|
|
8480.0000 -92.53227 -89.90705 2.62522 2.00235 -89.46773 540.84698
|
|
8485.0000 -92.23416 -89.47417 2.75999 1.97485 -89.77853 536.76007
|
|
8490.0000 -92.87293 -90.03502 2.83791 1.97680 -89.75649 547.56330
|
|
8495.0000 -91.74016 -88.94489 2.79527 1.99134 -89.59209 561.43004
|
|
8500.0000 -91.72310 -88.70698 3.01612 2.04391 -88.99791 578.98858
|
|
FREEZING PROCESS: loop number 35 T-loop= 501.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 501.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68909 5.30726 -1.98541
|
|
force_rgl> df(natom) 1.35223 -4.46858 2.07514
|
|
8505.0000 -92.40977 -89.75898 2.65079 1.99628 -89.53626 560.83861
|
|
8510.0000 -92.47429 -89.72159 2.75270 1.98624 -89.64976 563.75488
|
|
8515.0000 -93.18432 -90.94072 2.24359 1.90715 -90.54371 478.31149
|
|
8520.0000 -92.99125 -90.32126 2.66999 1.87159 -90.94564 467.47952
|
|
8525.0000 -93.30147 -90.73628 2.56519 1.89961 -90.62894 509.00960
|
|
8530.0000 -92.85404 -90.19016 2.66387 1.92274 -90.36749 488.48194
|
|
8535.0000 -92.96024 -90.23727 2.72297 1.93312 -90.25021 497.39073
|
|
8540.0000 -92.51693 -89.78242 2.73451 1.94570 -90.10804 500.30446
|
|
8545.0000 -92.75890 -90.38578 2.37311 1.93415 -90.23856 487.31383
|
|
8550.0000 -92.41350 -90.26474 2.14876 1.93480 -90.23119 511.15163
|
|
8555.0000 -92.90596 -90.46251 2.44345 1.93951 -90.17790 514.08572
|
|
8560.0000 -92.73631 -90.35580 2.38051 1.90876 -90.52547 484.44132
|
|
8565.0000 -91.96982 -89.85250 2.11731 1.93004 -90.28503 502.77467
|
|
8570.0000 -91.66108 -89.30282 2.35826 1.97583 -89.76741 526.87711
|
|
8575.0000 -92.77974 -90.60756 2.17219 1.96856 -89.84966 519.63643
|
|
8580.0000 -92.42244 -90.50624 1.91620 1.88792 -90.76104 451.47195
|
|
8585.0000 -92.50992 -90.11524 2.39469 1.94247 -90.14450 486.18845
|
|
8590.0000 -92.40591 -90.18625 2.21966 1.92802 -90.30778 488.27733
|
|
8595.0000 -92.37854 -89.48164 2.89690 1.96343 -89.90762 493.85941
|
|
8600.0000 -93.03929 -90.10994 2.92934 1.96718 -89.86517 508.21173
|
|
8605.0000 -92.12773 -89.70765 2.42008 1.98565 -89.65648 530.11154
|
|
8610.0000 -92.63674 -90.44510 2.19165 1.92707 -90.31853 490.38004
|
|
8615.0000 -93.12714 -90.93435 2.19279 1.89706 -90.65781 465.63450
|
|
8620.0000 -92.57896 -90.74303 1.83593 1.89684 -90.66019 474.56274
|
|
8625.0000 -92.48746 -90.13840 2.34905 1.88464 -90.79813 462.29009
|
|
8630.0000 -92.89693 -89.81570 3.08122 1.93021 -90.28305 507.31457
|
|
8635.0000 -92.58581 -90.20816 2.37765 1.96507 -89.88909 557.55674
|
|
8640.0000 -92.44547 -89.46124 2.98424 1.93481 -90.23111 505.07915
|
|
8645.0000 -92.53634 -90.07072 2.46563 1.97853 -89.73687 551.53475
|
|
8650.0000 -92.10802 -89.38481 2.72321 1.99651 -89.53367 577.00582
|
|
8655.0000 -92.84717 -90.46662 2.38056 1.94756 -90.08699 529.13535
|
|
8660.0000 -92.36186 -89.79460 2.56726 1.95221 -90.03436 528.97427
|
|
8665.0000 -92.73145 -90.46664 2.26482 1.91016 -90.50967 497.24241
|
|
8670.0000 -92.97168 -90.69303 2.27865 1.89286 -90.70519 483.59768
|
|
8675.0000 -93.20250 -90.97765 2.22485 1.87097 -90.95261 464.31290
|
|
8680.0000 -93.24924 -90.26935 2.97989 1.88929 -90.74556 492.61246
|
|
8685.0000 -92.74496 -90.26663 2.47833 1.92674 -90.32224 537.02982
|
|
8690.0000 -93.00125 -90.66550 2.33576 1.88584 -90.78452 472.89959
|
|
8695.0000 -93.24587 -91.01247 2.23340 1.88839 -90.75573 470.99272
|
|
8700.0000 -92.25814 -89.85393 2.40421 1.93776 -90.19774 522.92349
|
|
8705.0000 -92.25484 -90.20217 2.05268 1.94184 -90.15164 519.93177
|
|
8710.0000 -91.94364 -89.55921 2.38442 1.98889 -89.61982 585.74093
|
|
8715.0000 -93.19665 -91.21013 1.98652 1.92184 -90.37768 512.70136
|
|
8720.0000 -92.97015 -90.07752 2.89262 1.89630 -90.66635 492.82394
|
|
8725.0000 -92.54529 -90.04824 2.49705 1.98091 -89.71006 563.03983
|
|
8730.0000 -93.40011 -91.24847 2.15164 1.87982 -90.85261 473.92813
|
|
8735.0000 -92.71111 -90.34388 2.36723 1.87365 -90.92237 464.95329
|
|
8740.0000 -92.19039 -89.91718 2.27321 1.91267 -90.48132 499.40535
|
|
8745.0000 -92.27397 -90.19823 2.07574 1.92670 -90.32276 492.68256
|
|
8750.0000 -93.26351 -90.88953 2.37398 1.90797 -90.53441 470.64386
|
|
FREEZING PROCESS: loop number 36 T-loop= 476.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 476.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38321 -0.80834 2.91553
|
|
force_rgl> df(natom) 2.75162 -0.84986 1.23155
|
|
8755.0000 -92.84247 -90.83566 2.00681 1.86718 -90.99552 443.78870
|
|
8760.0000 -92.61405 -90.76195 1.85210 1.87860 -90.86645 466.46941
|
|
8765.0000 -92.95984 -90.51099 2.44885 1.90343 -90.58581 475.23860
|
|
8770.0000 -93.30015 -91.09387 2.20628 1.91603 -90.44335 499.35904
|
|
8775.0000 -93.64170 -90.97791 2.66379 1.86810 -90.98512 472.02096
|
|
8780.0000 -93.45631 -91.25570 2.20062 1.84740 -91.21905 461.60903
|
|
8785.0000 -93.71512 -91.96484 1.75028 1.82475 -91.47506 418.37871
|
|
8790.0000 -93.18568 -91.10479 2.08089 1.83085 -91.40610 426.71001
|
|
8795.0000 -93.45891 -91.23554 2.22337 1.87541 -90.90250 464.97058
|
|
8800.0000 -92.87932 -91.02127 1.85805 1.88162 -90.83225 481.87025
|
|
8805.0000 -93.09122 -91.02612 2.06511 1.86290 -91.04383 456.64396
|
|
8810.0000 -92.96010 -91.04669 1.91341 1.87071 -90.95560 462.89655
|
|
8815.0000 -93.49964 -91.00045 2.49918 1.87277 -90.93230 483.09920
|
|
8820.0000 -92.67864 -90.85544 1.82321 1.87671 -90.88774 485.87479
|
|
8825.0000 -93.21722 -91.12198 2.09524 1.84824 -91.20952 439.44312
|
|
8830.0000 -93.57209 -91.37624 2.19585 1.85663 -91.11477 467.34243
|
|
8835.0000 -92.99197 -90.66476 2.32721 1.86279 -91.04512 448.39635
|
|
8840.0000 -93.11336 -90.86259 2.25078 1.85477 -91.13571 417.76696
|
|
8845.0000 -92.99966 -90.34418 2.65547 1.89484 -90.68280 474.62841
|
|
8850.0000 -92.69604 -90.74414 1.95190 1.85693 -91.11135 463.47629
|
|
8855.0000 -93.36430 -91.15917 2.20513 1.87306 -90.92904 464.52108
|
|
8860.0000 -93.69951 -91.01157 2.68794 1.83118 -91.40235 446.55298
|
|
8865.0000 -93.10791 -90.83406 2.27386 1.85912 -91.08661 453.81123
|
|
8870.0000 -93.64851 -91.05562 2.59288 1.86634 -91.00497 465.31653
|
|
8875.0000 -93.64110 -90.67364 2.96746 1.86578 -91.01130 468.41403
|
|
8880.0000 -93.69606 -90.78093 2.91514 1.90585 -90.55844 510.64584
|
|
8885.0000 -93.41378 -90.68497 2.72882 1.88886 -90.75048 475.42517
|
|
8890.0000 -92.12879 -90.15344 1.97535 1.91726 -90.42949 463.50489
|
|
8895.0000 -91.83355 -89.57592 2.25764 1.97101 -89.82190 540.95406
|
|
8900.0000 -92.71002 -90.82867 1.88135 1.94044 -90.16739 484.80935
|
|
8905.0000 -92.82677 -90.48301 2.34376 1.90285 -90.59234 469.01477
|
|
8910.0000 -93.09932 -90.95242 2.14690 1.87626 -90.89287 465.89895
|
|
8915.0000 -93.09474 -90.85527 2.23946 1.87734 -90.88060 457.41290
|
|
8920.0000 -93.31805 -91.09034 2.22771 1.86678 -91.00006 459.97226
|
|
8925.0000 -92.61078 -90.28598 2.32480 1.89006 -90.73686 462.26737
|
|
8930.0000 -92.98831 -90.91843 2.06988 1.88341 -90.81208 460.53304
|
|
8935.0000 -92.68335 -90.56397 2.11938 1.90081 -90.61537 485.08164
|
|
8940.0000 -92.92430 -90.87654 2.04775 1.89037 -90.73334 465.29238
|
|
8945.0000 -93.20127 -90.89072 2.31054 1.86326 -91.03985 459.17212
|
|
8950.0000 -93.65811 -91.02041 2.63770 1.86684 -90.99928 470.79239
|
|
8955.0000 -93.55657 -91.34565 2.21092 1.85664 -91.11459 460.61704
|
|
8960.0000 -93.70533 -91.68137 2.02396 1.82565 -91.46494 445.08366
|
|
8965.0000 -93.60005 -91.33171 2.26834 1.83500 -91.35917 440.62877
|
|
8970.0000 -93.58017 -91.29491 2.28525 1.81971 -91.53205 436.61860
|
|
8975.0000 -92.96596 -90.78456 2.18140 1.85767 -91.10296 467.09484
|
|
8980.0000 -92.81071 -90.27252 2.53819 1.89116 -90.72446 488.82447
|
|
8985.0000 -92.64886 -90.10538 2.54348 1.93867 -90.18744 540.35739
|
|
8990.0000 -92.61556 -90.29625 2.31932 1.94309 -90.13751 514.80930
|
|
8995.0000 -92.86267 -90.04588 2.81679 1.94132 -90.15753 537.63768
|
|
9000.0000 -92.44822 -89.95927 2.48896 1.95298 -90.02575 508.73195
|
|
FREEZING PROCESS: loop number 37 T-loop= 451.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 451.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.85335 0.63284 -0.53638
|
|
force_rgl> df(natom) -0.53381 -0.84821 3.90110
|
|
9005.0000 -93.09890 -91.06925 2.02965 1.90010 -90.62338 496.01311
|
|
9010.0000 -93.72911 -91.85831 1.87080 1.82587 -91.46241 431.87437
|
|
9015.0000 -93.44183 -91.57643 1.86540 1.81790 -91.55250 417.90016
|
|
9020.0000 -93.57678 -91.12271 2.45407 1.85588 -91.12320 462.80183
|
|
9025.0000 -92.77477 -90.77230 2.00246 1.88165 -90.83194 486.08355
|
|
9030.0000 -93.24384 -91.09751 2.14633 1.88676 -90.77416 481.65956
|
|
9035.0000 -93.47547 -91.08461 2.39086 1.84426 -91.25455 432.15081
|
|
9040.0000 -93.68598 -90.97416 2.71182 1.83439 -91.36610 422.12044
|
|
9045.0000 -92.99105 -91.04338 1.94768 1.85598 -91.12212 454.42178
|
|
9050.0000 -93.78408 -91.19740 2.58668 1.83796 -91.32571 431.58446
|
|
9055.0000 -93.30621 -90.96337 2.34284 1.85653 -91.11588 463.06185
|
|
9060.0000 -92.96371 -90.45554 2.50817 1.89451 -90.68653 490.36172
|
|
9065.0000 -93.21025 -90.74212 2.46814 1.89324 -90.70095 471.24429
|
|
9070.0000 -93.36995 -91.10955 2.26040 1.83387 -91.37204 430.26594
|
|
9075.0000 -94.03277 -92.42478 1.60800 1.79588 -91.80138 399.58030
|
|
9080.0000 -93.83548 -92.30647 1.52902 1.78694 -91.90247 389.79516
|
|
9085.0000 -93.51348 -91.47632 2.03716 1.79099 -91.85668 391.87346
|
|
9090.0000 -93.73477 -91.25271 2.48206 1.82923 -91.42441 435.55448
|
|
9095.0000 -93.27427 -91.01008 2.26419 1.84248 -91.27467 436.03534
|
|
9100.0000 -93.50523 -90.89153 2.61370 1.88977 -90.74012 462.16388
|
|
9105.0000 -93.01408 -90.73733 2.27675 1.87216 -90.93917 449.85925
|
|
9110.0000 -92.93286 -90.97615 1.95671 1.91158 -90.49360 497.24544
|
|
9115.0000 -92.83579 -90.76566 2.07013 1.89335 -90.69973 480.67381
|
|
9120.0000 -92.73012 -90.66364 2.06647 1.90988 -90.51285 485.65064
|
|
9125.0000 -93.14463 -90.86502 2.27961 1.87898 -90.86216 452.11929
|
|
9130.0000 -92.88903 -91.18583 1.70319 1.85250 -91.16142 436.51264
|
|
9135.0000 -93.48198 -90.96102 2.52096 1.85076 -91.18104 446.21579
|
|
9140.0000 -93.08608 -91.09148 1.99460 1.85526 -91.13021 463.67528
|
|
9145.0000 -93.40985 -91.37807 2.03179 1.84824 -91.20953 450.03440
|
|
9150.0000 -93.49649 -91.53614 1.96035 1.84059 -91.29601 452.25849
|
|
9155.0000 -93.97974 -91.63285 2.34689 1.80591 -91.68801 411.05402
|
|
9160.0000 -93.31375 -91.21653 2.09723 1.83265 -91.38584 428.61189
|
|
9165.0000 -93.49562 -90.80953 2.68608 1.84676 -91.22633 449.73829
|
|
9170.0000 -92.66439 -90.16018 2.50421 1.90558 -90.56147 504.30997
|
|
9175.0000 -92.86281 -90.61715 2.24566 1.90586 -90.55830 487.46296
|
|
9180.0000 -93.34240 -90.88548 2.45692 1.88240 -90.82347 462.86629
|
|
9185.0000 -93.05312 -91.04098 2.01214 1.85575 -91.12468 458.48337
|
|
9190.0000 -93.36335 -91.11671 2.24664 1.86542 -91.01543 480.05788
|
|
9195.0000 -93.30037 -91.12668 2.17369 1.84589 -91.23609 448.40010
|
|
9200.0000 -92.82916 -90.59021 2.23895 1.89877 -90.63847 502.15117
|
|
9205.0000 -93.13518 -90.86017 2.27501 1.88283 -90.81860 490.15589
|
|
9210.0000 -93.51252 -90.77592 2.73660 1.86141 -91.06075 484.21072
|
|
9215.0000 -93.18450 -90.96128 2.22322 1.86703 -90.99714 465.01786
|
|
9220.0000 -93.01656 -91.02594 1.99062 1.85519 -91.13096 458.40950
|
|
9225.0000 -93.24894 -90.55036 2.69858 1.89738 -90.65410 488.26675
|
|
9230.0000 -92.89617 -90.82998 2.06620 1.89366 -90.69617 499.95718
|
|
9235.0000 -93.62918 -91.29031 2.33887 1.85124 -91.17561 457.12829
|
|
9240.0000 -93.46073 -91.13476 2.32597 1.84739 -91.21921 474.43836
|
|
9245.0000 -93.53090 -91.88251 1.64839 1.83479 -91.36157 431.46651
|
|
9250.0000 -93.51046 -91.31066 2.19980 1.84237 -91.27590 447.04056
|
|
FREEZING PROCESS: loop number 38 T-loop= 426.00000000000000
|
|
main_MD> interactions number 38 at Temperature= 426.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.57701 -0.14717 0.34106
|
|
force_rgl> df(natom) 0.78938 0.59086 1.12214
|
|
9255.0000 -93.75404 -91.63187 2.12217 1.82888 -91.42841 436.44704
|
|
9260.0000 -93.39994 -91.54605 1.85389 1.82426 -91.48064 425.18888
|
|
9265.0000 -93.70809 -91.81889 1.88920 1.82756 -91.44327 401.28836
|
|
9270.0000 -94.14429 -91.90318 2.24112 1.81106 -91.62981 405.19115
|
|
9275.0000 -93.66807 -91.63794 2.03013 1.81206 -91.61847 418.43983
|
|
9280.0000 -93.07725 -91.42379 1.65346 1.81824 -91.54869 415.40920
|
|
9285.0000 -93.65995 -91.50734 2.15261 1.83462 -91.36352 428.27658
|
|
9290.0000 -93.77639 -91.92100 1.85539 1.80987 -91.64322 424.66046
|
|
9295.0000 -93.91936 -91.63438 2.28498 1.81337 -91.60366 425.23608
|
|
9300.0000 -93.91329 -92.04176 1.87154 1.80472 -91.70149 408.02880
|
|
9305.0000 -93.09721 -91.33386 1.76334 1.80565 -91.69096 410.04102
|
|
9310.0000 -93.55008 -91.90865 1.64143 1.82886 -91.42859 406.01333
|
|
9315.0000 -93.58866 -91.40234 2.18632 1.81360 -91.60112 411.45591
|
|
9320.0000 -93.50922 -91.41329 2.09593 1.84607 -91.23413 443.39615
|
|
9325.0000 -93.89273 -91.93722 1.95551 1.81197 -91.61954 421.34860
|
|
9330.0000 -93.35840 -91.54389 1.81450 1.81456 -91.59024 418.28651
|
|
9335.0000 -93.88082 -91.38491 2.49591 1.80180 -91.73452 406.15291
|
|
9340.0000 -93.25751 -91.21780 2.03970 1.84592 -91.23579 445.62514
|
|
9345.0000 -93.22141 -91.18769 2.03373 1.82648 -91.45549 423.95987
|
|
9350.0000 -93.06081 -90.87620 2.18461 1.84805 -91.21177 425.47544
|
|
9355.0000 -92.91107 -90.88211 2.02897 1.88494 -90.79474 443.24074
|
|
9360.0000 -93.36353 -91.32299 2.04054 1.83307 -91.38099 409.95646
|
|
9365.0000 -93.38014 -91.72393 1.65621 1.83236 -91.38903 421.46069
|
|
9370.0000 -93.61436 -91.48722 2.12714 1.80842 -91.65961 416.36109
|
|
9375.0000 -93.49603 -91.59922 1.89681 1.80594 -91.68770 407.49019
|
|
9380.0000 -93.62169 -91.55714 2.06455 1.80004 -91.75438 404.93436
|
|
9385.0000 -93.78010 -91.24445 2.53565 1.83342 -91.37711 441.01416
|
|
9390.0000 -93.99371 -92.29709 1.69662 1.80678 -91.67815 400.56674
|
|
9395.0000 -93.63828 -91.00965 2.62862 1.78489 -91.92564 365.52971
|
|
9400.0000 -92.37030 -90.34222 2.02808 1.88489 -90.79534 461.77881
|
|
9405.0000 -93.20779 -90.94469 2.26310 1.90310 -90.58953 459.66392
|
|
9410.0000 -93.09679 -91.67657 1.42023 1.85383 -91.14636 406.25230
|
|
9415.0000 -93.41003 -91.19214 2.21789 1.83856 -91.31895 398.13542
|
|
9420.0000 -93.11319 -90.63872 2.47447 1.85662 -91.11485 418.40143
|
|
9425.0000 -92.71417 -90.83503 1.87914 1.89466 -90.68488 469.44188
|
|
9430.0000 -92.69391 -90.27327 2.42064 1.89551 -90.67525 487.30095
|
|
9435.0000 -92.96745 -90.49774 2.46971 1.90918 -90.52075 494.73937
|
|
9440.0000 -93.33101 -91.33645 1.99456 1.89439 -90.68795 473.28031
|
|
9445.0000 -93.53652 -91.50819 2.02832 1.84807 -91.21154 438.83816
|
|
9450.0000 -93.35183 -91.16016 2.19166 1.84955 -91.19481 450.24422
|
|
9455.0000 -93.66096 -91.71797 1.94299 1.81656 -91.56765 418.06699
|
|
9460.0000 -93.73494 -91.63048 2.10446 1.78703 -91.90138 371.07813
|
|
9465.0000 -93.24469 -91.07439 2.17031 1.79926 -91.76314 396.28259
|
|
9470.0000 -93.93591 -91.44744 2.48847 1.83011 -91.41454 405.56234
|
|
9475.0000 -93.53182 -91.64480 1.88702 1.81030 -91.63844 397.96384
|
|
9480.0000 -93.64238 -91.53614 2.10624 1.81518 -91.58320 408.95125
|
|
9485.0000 -93.59253 -91.34254 2.24998 1.81329 -91.60460 415.98547
|
|
9490.0000 -93.67370 -91.55448 2.11922 1.83745 -91.33153 435.91562
|
|
9495.0000 -93.27051 -90.76016 2.51035 1.85693 -91.11139 458.51025
|
|
9500.0000 -92.84270 -90.75446 2.08823 1.86169 -91.05749 469.76864
|
|
FREEZING PROCESS: loop number 39 T-loop= 401.00000000000000
|
|
main_MD> interactions number 39 at Temperature= 401.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33394 -0.39412 0.60669
|
|
force_rgl> df(natom) 0.46789 -1.32241 0.07618
|
|
9505.0000 -93.65986 -91.25657 2.40330 1.83046 -91.41057 442.04282
|
|
9510.0000 -93.60408 -91.53512 2.06896 1.81710 -91.56150 408.26645
|
|
9515.0000 -93.14906 -91.16065 1.98841 1.83848 -91.31987 406.90896
|
|
9520.0000 -93.54264 -91.66574 1.87690 1.84695 -91.22415 426.53785
|
|
9525.0000 -93.51267 -91.64625 1.86642 1.81964 -91.53279 400.14819
|
|
9530.0000 -93.77842 -92.05293 1.72549 1.78723 -91.89918 370.68914
|
|
9535.0000 -93.81130 -91.98252 1.82878 1.78639 -91.90864 391.10737
|
|
9540.0000 -93.45018 -91.89097 1.55922 1.77124 -92.07984 354.81054
|
|
9545.0000 -94.00553 -92.07959 1.92594 1.77139 -92.07815 357.55264
|
|
9550.0000 -93.80898 -92.03380 1.77518 1.78677 -91.90440 362.35374
|
|
9555.0000 -93.67160 -91.45428 2.21732 1.80856 -91.65811 386.38814
|
|
9560.0000 -93.62040 -91.75516 1.86524 1.81822 -91.54890 410.48086
|
|
9565.0000 -93.66416 -91.96516 1.69899 1.77899 -91.99224 361.43809
|
|
9570.0000 -94.22311 -92.47244 1.75067 1.76132 -92.19202 347.51048
|
|
9575.0000 -93.34560 -91.18336 2.16224 1.79057 -91.86139 383.41945
|
|
9580.0000 -93.00219 -90.57169 2.43050 1.84726 -91.22066 438.78719
|
|
9585.0000 -93.34112 -91.54337 1.79775 1.85291 -91.15677 419.25400
|
|
9590.0000 -93.24930 -91.47204 1.77726 1.85291 -91.15680 424.22044
|
|
9595.0000 -93.64234 -91.58616 2.05618 1.81663 -91.56683 405.57827
|
|
9600.0000 -93.43214 -91.52792 1.90422 1.82489 -91.47354 422.60184
|
|
9605.0000 -93.64262 -91.69405 1.94857 1.80641 -91.68233 403.25555
|
|
9610.0000 -93.86278 -91.94668 1.91610 1.79929 -91.76289 399.30096
|
|
9615.0000 -93.37199 -91.63223 1.73976 1.80416 -91.70779 411.29966
|
|
9620.0000 -93.22527 -91.51718 1.70809 1.80049 -91.74932 383.38695
|
|
9625.0000 -93.56222 -91.57826 1.98396 1.81091 -91.63147 397.08000
|
|
9630.0000 -93.26945 -91.00424 2.26521 1.84354 -91.26271 425.20263
|
|
9635.0000 -93.09428 -91.07353 2.02075 1.85951 -91.08224 439.99277
|
|
9640.0000 -93.51721 -91.04951 2.46770 1.86482 -91.02214 451.45151
|
|
9645.0000 -93.97912 -91.98130 1.99782 1.82359 -91.48815 422.38342
|
|
9650.0000 -93.84843 -92.08261 1.76583 1.78258 -91.95172 370.52168
|
|
9655.0000 -93.74674 -92.01329 1.73345 1.78382 -91.93771 357.72480
|
|
9660.0000 -94.03133 -92.34384 1.68749 1.77242 -92.06651 355.42956
|
|
9665.0000 -93.96741 -92.43128 1.53614 1.73581 -92.48033 324.93444
|
|
9670.0000 -93.60314 -91.56900 2.03414 1.76465 -92.15443 362.91710
|
|
9675.0000 -94.22511 -92.59148 1.63363 1.77632 -92.02250 383.17062
|
|
9680.0000 -94.10277 -92.51376 1.58902 1.72862 -92.56165 331.84220
|
|
9685.0000 -93.81846 -92.05741 1.76104 1.76187 -92.18584 363.95988
|
|
9690.0000 -93.91949 -91.82300 2.09649 1.76889 -92.10645 365.98774
|
|
9695.0000 -93.40869 -91.63543 1.77326 1.80513 -91.69683 418.72861
|
|
9700.0000 -94.02226 -92.03315 1.98910 1.78198 -91.95844 379.66350
|
|
9705.0000 -93.81485 -92.02008 1.79478 1.76087 -92.19710 361.19668
|
|
9710.0000 -93.49062 -92.30935 1.18127 1.77288 -92.06131 374.98643
|
|
9715.0000 -93.79552 -91.90189 1.89363 1.77976 -91.98361 378.29012
|
|
9720.0000 -94.27823 -92.10033 2.17790 1.77761 -92.00791 379.71920
|
|
9725.0000 -93.32202 -91.14053 2.18149 1.80412 -91.70822 427.49049
|
|
9730.0000 -92.90155 -90.59364 2.30791 1.87488 -90.90848 451.04792
|
|
9735.0000 -93.47756 -91.33253 2.14502 1.85166 -91.17090 449.49218
|
|
9740.0000 -93.76821 -91.94110 1.82711 1.81120 -91.62821 416.21970
|
|
9745.0000 -93.65409 -91.89804 1.75605 1.77305 -92.05942 363.73277
|
|
9750.0000 -93.55742 -91.21181 2.34561 1.83662 -91.34089 418.65527
|
|
FREEZING PROCESS: loop number 40 T-loop= 376.00000000000000
|
|
main_MD> interactions number 40 at Temperature= 376.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.41676 -0.48859 2.20404
|
|
force_rgl> df(natom) -3.17817 -2.72339 -0.20567
|
|
9755.0000 -93.85742 -91.90136 1.95606 1.81285 -91.60952 404.34007
|
|
9760.0000 -94.14008 -92.19421 1.94587 1.77457 -92.04229 376.92702
|
|
9765.0000 -93.72443 -92.06366 1.66078 1.75068 -92.31231 353.72914
|
|
9770.0000 -93.78279 -92.19631 1.58648 1.79969 -91.75838 406.02033
|
|
9775.0000 -94.22241 -92.07798 2.14443 1.75571 -92.25546 363.40167
|
|
9780.0000 -93.99618 -91.96005 2.03613 1.77724 -92.01206 387.52214
|
|
9785.0000 -94.30158 -92.11940 2.18218 1.76152 -92.18979 368.55482
|
|
9790.0000 -93.97896 -92.32791 1.65105 1.75921 -92.21586 367.15192
|
|
9795.0000 -93.91399 -92.48115 1.43284 1.78067 -91.97331 370.12635
|
|
9800.0000 -94.16591 -92.81026 1.35565 1.72678 -92.58240 322.59608
|
|
9805.0000 -93.93333 -92.15291 1.78042 1.75098 -92.30891 354.01326
|
|
9810.0000 -94.02892 -92.49344 1.53548 1.76280 -92.17525 368.08534
|
|
9815.0000 -93.89631 -92.31763 1.57868 1.75276 -92.28877 355.82387
|
|
9820.0000 -94.01571 -92.02010 1.99561 1.76663 -92.13202 372.36198
|
|
9825.0000 -94.19593 -92.14561 2.05032 1.76226 -92.18138 360.68456
|
|
9830.0000 -94.15202 -92.17956 1.97246 1.75686 -92.24241 357.45636
|
|
9835.0000 -93.95368 -92.43665 1.51703 1.75968 -92.21051 358.74497
|
|
9840.0000 -93.16994 -91.38898 1.78096 1.78419 -91.93353 383.62230
|
|
9845.0000 -94.11330 -92.41684 1.69646 1.78362 -91.93992 385.55992
|
|
9850.0000 -93.92945 -92.07634 1.85312 1.76304 -92.17258 366.95248
|
|
9855.0000 -93.78760 -91.84705 1.94055 1.76347 -92.16775 371.59837
|
|
9860.0000 -93.61238 -91.75306 1.85931 1.78576 -91.91581 379.87654
|
|
9865.0000 -93.83827 -91.80766 2.03060 1.78002 -91.98065 381.18937
|
|
9870.0000 -93.12801 -91.26939 1.85862 1.78965 -91.87176 392.19015
|
|
9875.0000 -93.90373 -92.24657 1.65715 1.78984 -91.86965 389.23626
|
|
9880.0000 -93.81004 -92.06120 1.74884 1.79375 -91.82541 392.29880
|
|
9885.0000 -93.71097 -91.61484 2.09614 1.78589 -91.91434 383.54128
|
|
9890.0000 -93.55104 -91.47237 2.07867 1.78973 -91.87091 394.06407
|
|
9895.0000 -93.59701 -91.76989 1.82711 1.78784 -91.89223 389.85281
|
|
9900.0000 -93.93977 -92.12848 1.81128 1.76269 -92.17653 354.32686
|
|
9905.0000 -94.23707 -92.62388 1.61319 1.74102 -92.42148 344.89322
|
|
9910.0000 -93.35596 -91.31646 2.03950 1.77812 -92.00217 359.47126
|
|
9915.0000 -93.47994 -91.47724 2.00269 1.85170 -91.17048 429.69867
|
|
9920.0000 -93.53304 -91.22068 2.31236 1.85006 -91.18902 428.60588
|
|
9925.0000 -93.77217 -91.46473 2.30744 1.83095 -91.40497 429.30325
|
|
9930.0000 -93.73324 -91.89748 1.83576 1.79999 -91.75492 401.08965
|
|
9935.0000 -93.42277 -91.53013 1.89264 1.80116 -91.74172 400.21353
|
|
9940.0000 -93.88350 -92.36307 1.52042 1.78594 -91.91378 393.38088
|
|
9945.0000 -94.09200 -92.00039 2.09161 1.76066 -92.19951 358.78823
|
|
9950.0000 -93.47836 -91.68765 1.79070 1.78644 -91.90807 376.17691
|
|
9955.0000 -93.50089 -91.69550 1.80539 1.79589 -91.80131 376.78853
|
|
9960.0000 -93.06430 -91.73208 1.33222 1.79428 -91.81952 364.95406
|
|
9965.0000 -93.27894 -91.34192 1.93702 1.85843 -91.09440 431.95953
|
|
9970.0000 -93.55317 -91.38666 2.16651 1.81136 -91.62641 400.92026
|
|
9975.0000 -93.62779 -91.93312 1.69467 1.79819 -91.77532 391.25071
|
|
9980.0000 -93.85588 -92.29511 1.56077 1.76437 -92.15749 344.87532
|
|
9985.0000 -94.01318 -92.45914 1.55404 1.76812 -92.11519 367.61105
|
|
9990.0000 -93.80301 -91.97547 1.82754 1.74016 -92.43116 340.12740
|
|
9995.0000 -93.74444 -92.18557 1.55887 1.76312 -92.17165 353.97270
|
|
10000.0000 -93.53013 -91.51568 2.01444 1.81585 -91.57571 410.03612
|
|
FREEZING PROCESS: loop number 41 T-loop= 351.00000000000000
|
|
main_MD> interactions number 41 at Temperature= 351.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.78316 1.36290 -0.55686
|
|
force_rgl> df(natom) 2.48073 -1.19359 0.87433
|
|
10005.0000 -93.59343 -91.76177 1.83166 1.80316 -91.71908 389.28123
|
|
10010.0000 -93.91116 -92.35464 1.55652 1.79035 -91.86388 381.69854
|
|
10015.0000 -93.83356 -92.04925 1.78431 1.76042 -92.20224 351.18901
|
|
10020.0000 -93.93874 -92.24701 1.69173 1.76043 -92.20208 362.09288
|
|
10025.0000 -93.77752 -91.55797 2.21955 1.77689 -92.01602 375.28297
|
|
10030.0000 -93.80118 -91.94554 1.85564 1.79450 -91.81698 390.60397
|
|
10035.0000 -94.13628 -92.11348 2.02280 1.76713 -92.12632 365.21618
|
|
10040.0000 -94.30013 -92.34717 1.95296 1.73376 -92.50354 334.43007
|
|
10045.0000 -93.85127 -91.84828 2.00300 1.77741 -92.01020 378.87660
|
|
10050.0000 -93.66120 -91.50916 2.15204 1.80850 -91.65870 406.66809
|
|
10055.0000 -93.59232 -91.84993 1.74240 1.79434 -91.81876 391.57241
|
|
10060.0000 -93.93130 -92.44117 1.49014 1.76727 -92.12476 351.92944
|
|
10065.0000 -93.91952 -92.01540 1.90413 1.76959 -92.09855 350.16737
|
|
10070.0000 -93.87241 -92.40379 1.46862 1.76621 -92.13679 352.04989
|
|
10075.0000 -93.82116 -92.14203 1.67914 1.75844 -92.22457 343.21414
|
|
10080.0000 -93.65153 -91.95631 1.69522 1.78157 -91.96314 368.98312
|
|
10085.0000 -93.78006 -92.20375 1.57631 1.77945 -91.98713 364.24544
|
|
10090.0000 -93.99891 -92.29509 1.70382 1.74812 -92.34119 318.83183
|
|
10095.0000 -93.66263 -92.17711 1.48553 1.75873 -92.22125 352.43348
|
|
10100.0000 -93.80669 -92.22442 1.58227 1.75562 -92.25638 354.64918
|
|
10105.0000 -93.69706 -91.87836 1.81870 1.76002 -92.20671 351.48560
|
|
10110.0000 -93.60574 -92.29014 1.31560 1.77665 -92.01869 378.00702
|
|
10115.0000 -94.13705 -93.07602 1.06103 1.70219 -92.86036 298.42075
|
|
10120.0000 -94.15883 -92.49696 1.66187 1.71400 -92.72687 307.07592
|
|
10125.0000 -94.27207 -92.47731 1.79475 1.75785 -92.23128 356.95692
|
|
10130.0000 -94.06524 -92.30910 1.75614 1.76504 -92.14993 369.75717
|
|
10135.0000 -94.05002 -92.14123 1.90880 1.75502 -92.26327 356.70948
|
|
10140.0000 -93.84575 -92.22065 1.62510 1.76148 -92.19016 356.31596
|
|
10145.0000 -94.20667 -92.47914 1.72753 1.73173 -92.52642 325.55691
|
|
10150.0000 -94.12572 -92.24029 1.88543 1.73293 -92.51292 332.98455
|
|
10155.0000 -94.21414 -91.53113 2.68301 1.77008 -92.09302 372.04973
|
|
10160.0000 -94.07878 -92.37338 1.70540 1.78562 -91.91732 399.72958
|
|
10165.0000 -93.96840 -92.35468 1.61371 1.74057 -92.42652 332.79036
|
|
10170.0000 -94.24067 -92.77670 1.46397 1.72132 -92.64408 305.38153
|
|
10175.0000 -94.55326 -93.01546 1.53781 1.71587 -92.70575 309.14247
|
|
10180.0000 -93.77049 -92.15292 1.61757 1.72897 -92.55761 324.14057
|
|
10185.0000 -93.78557 -92.32647 1.45911 1.76866 -92.10903 363.97666
|
|
10190.0000 -94.03683 -92.47690 1.55993 1.71381 -92.72900 313.29848
|
|
10195.0000 -94.32526 -92.82348 1.50178 1.72081 -92.64985 324.45912
|
|
10200.0000 -94.29802 -92.47030 1.82772 1.72773 -92.57172 327.41260
|
|
10205.0000 -93.68725 -92.06013 1.62712 1.77201 -92.07115 355.03840
|
|
10210.0000 -94.22316 -92.57113 1.65203 1.76986 -92.09553 352.47379
|
|
10215.0000 -94.32166 -92.60041 1.72125 1.73480 -92.49180 328.71309
|
|
10220.0000 -94.32880 -92.78072 1.54808 1.71242 -92.74467 343.71774
|
|
10225.0000 -94.37961 -92.08537 2.29424 1.73097 -92.53504 369.54085
|
|
10230.0000 -94.46642 -92.45131 2.01511 1.72355 -92.61889 357.45905
|
|
10235.0000 -94.53620 -93.12286 1.41333 1.70183 -92.86441 338.80231
|
|
10240.0000 -94.63968 -93.15373 1.48595 1.69766 -92.91160 330.99928
|
|
10245.0000 -94.45070 -92.73289 1.71781 1.71489 -92.71682 352.37383
|
|
10250.0000 -94.26466 -92.50570 1.75896 1.71943 -92.66554 353.21280
|
|
FREEZING PROCESS: loop number 42 T-loop= 326.00000000000000
|
|
main_MD> interactions number 42 at Temperature= 326.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.26776 -0.68500 2.51232
|
|
force_rgl> df(natom) -5.05931 0.43220 0.68639
|
|
10255.0000 -94.69715 -93.02777 1.66938 1.70754 -92.79992 342.88060
|
|
10260.0000 -94.82601 -93.11871 1.70730 1.69468 -92.94523 334.72858
|
|
10265.0000 -94.62644 -92.87959 1.74685 1.67599 -93.15652 320.36478
|
|
10270.0000 -94.33015 -92.54409 1.78607 1.69304 -92.96379 330.15356
|
|
10275.0000 -94.47850 -92.94208 1.53642 1.74513 -92.37499 381.21618
|
|
10280.0000 -94.65792 -92.86988 1.78805 1.68980 -93.00036 328.84998
|
|
10285.0000 -94.33696 -92.73967 1.59729 1.70377 -92.84251 332.35615
|
|
10290.0000 -94.61021 -93.14621 1.46401 1.70951 -92.77767 339.12693
|
|
10295.0000 -94.41653 -93.00163 1.41489 1.66702 -93.25789 297.32534
|
|
10300.0000 -94.65209 -93.25241 1.39969 1.68845 -93.01563 321.87413
|
|
10305.0000 -94.53474 -92.67108 1.86365 1.69442 -92.94822 327.76855
|
|
10310.0000 -94.54721 -92.93956 1.60765 1.70877 -92.78593 348.48313
|
|
10315.0000 -94.07233 -92.69763 1.37470 1.69317 -92.96229 326.89123
|
|
10320.0000 -94.04136 -92.20227 1.83908 1.74383 -92.38971 377.29104
|
|
10325.0000 -94.64768 -92.56212 2.08556 1.72882 -92.55939 364.33845
|
|
10330.0000 -94.70130 -93.14546 1.55584 1.71007 -92.77133 346.77925
|
|
10335.0000 -94.16682 -92.71499 1.45183 1.70030 -92.88175 334.80589
|
|
10340.0000 -94.51281 -92.83888 1.67393 1.69081 -92.98893 329.49941
|
|
10345.0000 -94.44375 -92.61491 1.82884 1.70420 -92.83762 340.18755
|
|
10350.0000 -95.05751 -93.63418 1.42333 1.68410 -93.06480 317.55830
|
|
10355.0000 -94.73735 -93.13577 1.60158 1.64585 -93.49715 277.28330
|
|
10360.0000 -94.67054 -93.46448 1.20606 1.65650 -93.37674 288.50183
|
|
10365.0000 -94.83402 -93.32710 1.50692 1.67904 -93.12199 311.87736
|
|
10370.0000 -94.57164 -92.98585 1.58579 1.67923 -93.11981 315.03912
|
|
10375.0000 -94.46694 -92.58262 1.88432 1.70879 -92.78577 353.87638
|
|
10380.0000 -94.81127 -93.57176 1.23951 1.69591 -92.93128 331.08403
|
|
10385.0000 -94.41186 -92.56677 1.84510 1.68737 -93.02788 322.52264
|
|
10390.0000 -94.59094 -93.38315 1.20779 1.70334 -92.84739 337.95859
|
|
10395.0000 -94.86225 -93.55120 1.31105 1.65293 -93.41715 284.63367
|
|
10400.0000 -94.94315 -93.61680 1.32636 1.63411 -93.62989 264.08412
|
|
10405.0000 -94.58637 -93.15773 1.42864 1.66511 -93.27949 299.39560
|
|
10410.0000 -94.80074 -93.11639 1.68435 1.67080 -93.21512 307.44622
|
|
10415.0000 -94.61902 -93.02432 1.59471 1.69336 -92.96014 326.12508
|
|
10420.0000 -94.77242 -93.11486 1.65756 1.68219 -93.08645 315.61724
|
|
10425.0000 -94.98721 -93.51175 1.47547 1.66832 -93.24315 304.87776
|
|
10430.0000 -94.37048 -92.68156 1.68892 1.70551 -92.82287 341.76118
|
|
10435.0000 -94.41047 -92.99572 1.41475 1.68766 -93.02462 318.48871
|
|
10440.0000 -94.83405 -92.69510 2.13895 1.69550 -92.93592 335.51964
|
|
10445.0000 -94.48476 -93.06268 1.42208 1.70246 -92.85732 342.60895
|
|
10450.0000 -94.41140 -93.05776 1.35364 1.70674 -92.80887 347.19632
|
|
10455.0000 -94.77010 -93.09487 1.67522 1.69152 -92.98090 331.29190
|
|
10460.0000 -94.47259 -92.72678 1.74581 1.69571 -92.93357 331.88201
|
|
10465.0000 -94.90032 -93.08901 1.81131 1.71473 -92.71862 349.24404
|
|
10470.0000 -94.25805 -92.57296 1.68509 1.70858 -92.78813 344.22011
|
|
10475.0000 -94.66059 -92.86680 1.79378 1.69726 -92.91603 328.95939
|
|
10480.0000 -94.62722 -93.01500 1.61222 1.71464 -92.71965 351.17194
|
|
10485.0000 -94.86888 -93.06784 1.80104 1.68983 -93.00004 321.62365
|
|
10490.0000 -94.53049 -92.95591 1.57458 1.69532 -92.93801 329.59378
|
|
10495.0000 -94.45112 -92.87380 1.57732 1.68866 -93.01328 320.84478
|
|
10500.0000 -94.50245 -92.93840 1.56405 1.70958 -92.77688 342.85223
|
|
FREEZING PROCESS: loop number 43 T-loop= 301.00000000000000
|
|
main_MD> interactions number 43 at Temperature= 301.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.55399 -0.87380 -0.96710
|
|
force_rgl> df(natom) -0.49438 -1.65266 1.40113
|
|
10505.0000 -94.93190 -93.45397 1.47792 1.66520 -93.27849 302.26537
|
|
10510.0000 -95.12342 -93.59445 1.52896 1.63369 -93.63465 261.92076
|
|
10515.0000 -94.56915 -93.03112 1.53803 1.64938 -93.45727 280.40192
|
|
10520.0000 -94.40832 -93.00264 1.40569 1.67947 -93.11718 314.15920
|
|
10525.0000 -94.84988 -93.36441 1.48547 1.67447 -93.17371 304.28761
|
|
10530.0000 -94.48345 -93.16055 1.32290 1.66135 -93.32193 293.04713
|
|
10535.0000 -94.86617 -93.36722 1.49895 1.66320 -93.30101 302.64598
|
|
10540.0000 -94.93455 -93.42288 1.51167 1.66795 -93.24740 300.47449
|
|
10545.0000 -94.82353 -93.56741 1.25612 1.64624 -93.49279 274.07285
|
|
10550.0000 -94.83052 -93.57816 1.25236 1.64396 -93.51855 272.48319
|
|
10555.0000 -94.65651 -93.50940 1.14711 1.65519 -93.39159 288.99711
|
|
10560.0000 -94.90321 -93.66283 1.24037 1.64174 -93.54358 271.42630
|
|
10565.0000 -94.67261 -93.11531 1.55730 1.65150 -93.43330 282.72642
|
|
10570.0000 -94.64060 -93.07679 1.56381 1.68628 -93.04017 331.75127
|
|
10575.0000 -94.39458 -93.09967 1.29491 1.67395 -93.17959 319.54788
|
|
10580.0000 -94.76797 -92.99184 1.77612 1.68412 -93.06463 320.31141
|
|
10585.0000 -94.62503 -93.27553 1.34950 1.67203 -93.20122 303.77812
|
|
10590.0000 -94.86284 -93.41836 1.44448 1.65923 -93.34596 293.78019
|
|
10595.0000 -94.49394 -93.13789 1.35605 1.64655 -93.48924 275.34629
|
|
10600.0000 -94.59596 -93.13879 1.45716 1.65236 -93.42357 284.60969
|
|
10605.0000 -94.84275 -93.33706 1.50569 1.67834 -93.12996 314.78989
|
|
10610.0000 -94.84107 -93.41900 1.42207 1.65307 -93.41554 287.31352
|
|
10615.0000 -94.87630 -93.36733 1.50897 1.64231 -93.53712 274.61364
|
|
10620.0000 -95.06063 -93.00555 2.05508 1.67333 -93.18653 306.05777
|
|
10625.0000 -94.61198 -93.18538 1.42660 1.65782 -93.36181 292.92961
|
|
10630.0000 -94.84630 -93.39915 1.44715 1.68239 -93.08411 314.56599
|
|
10635.0000 -94.59719 -93.48731 1.10988 1.64490 -93.50785 274.55228
|
|
10640.0000 -94.63223 -93.09892 1.53331 1.65786 -93.36139 292.74878
|
|
10645.0000 -94.73086 -93.18112 1.54975 1.69881 -92.89852 328.99123
|
|
10650.0000 -94.59924 -93.32381 1.27543 1.66964 -93.22827 302.74381
|
|
10655.0000 -94.71934 -93.59052 1.12881 1.64689 -93.48536 273.63144
|
|
10660.0000 -94.98258 -93.37478 1.60780 1.63850 -93.58026 269.89438
|
|
10665.0000 -94.52645 -93.21678 1.30968 1.65987 -93.33865 292.33423
|
|
10670.0000 -94.63781 -93.33571 1.30210 1.66988 -93.22559 304.69525
|
|
10675.0000 -94.68894 -93.44772 1.24122 1.66227 -93.31159 297.75825
|
|
10680.0000 -94.67943 -93.08245 1.59698 1.67473 -93.17072 307.09218
|
|
10685.0000 -94.89280 -93.68420 1.20860 1.63337 -93.63817 262.33115
|
|
10690.0000 -94.81656 -93.55186 1.26470 1.62473 -93.73592 254.25732
|
|
10695.0000 -95.02300 -93.39978 1.62322 1.65940 -93.34399 288.47602
|
|
10700.0000 -94.47720 -93.34733 1.12987 1.65433 -93.40135 284.15514
|
|
10705.0000 -94.84569 -93.50550 1.34018 1.64685 -93.48587 282.57995
|
|
10710.0000 -94.86247 -93.77879 1.08368 1.65377 -93.40768 286.32811
|
|
10715.0000 -94.96389 -93.88319 1.08069 1.60807 -93.92423 233.39422
|
|
10720.0000 -94.87004 -93.14128 1.72876 1.63453 -93.62505 269.24219
|
|
10725.0000 -94.55688 -93.17294 1.38395 1.66800 -93.24677 301.59432
|
|
10730.0000 -94.09584 -92.54049 1.55535 1.70745 -92.80089 339.46452
|
|
10735.0000 -94.80141 -92.86665 1.93476 1.71539 -92.71112 352.37675
|
|
10740.0000 -94.60050 -93.05723 1.54327 1.69062 -92.99113 327.59997
|
|
10745.0000 -94.92292 -93.52126 1.40166 1.65931 -93.34499 292.25029
|
|
10750.0000 -94.22717 -92.86003 1.36715 1.68109 -93.09885 314.61069
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 11.6706726 [s].
|
|
main_MD> Deallocating global variables
|