1924 lines
190 KiB
Plaintext
1924 lines
190 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_70.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 = 70 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: 1700
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main_MD> Size of nv and nvoiz: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 0.15267288993417175 6.1291401458191584E-002 -6.5218844253153108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32576801552281576 0.32949475105095555 0.26717141460436167 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6693068756654479E-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) -4.91559 -5.39150 11.93966
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force_rgl> df(natom) 0.04967 3.05667 -0.30385
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preparo> THERMALIZATION PROCESS AT 1168.4861192747485
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -158.25828011517854 8.2594167804791976 -166.51769689565774 6.0357024822842750E-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 34
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FREEZING PROCESS: loop number 1 T-loop= 1143.0000000000000
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main_MD> interactions number 1 at Temperature= 1143.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.02147 0.52026 -0.30757
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force_rgl> df(natom) -1.56145 -0.72530 -0.36128
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5.0000 -167.45371 -156.19091 11.26280 2.91774 -156.94214 1050.52877
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10.0000 -166.71016 -157.45693 9.25323 2.94551 -156.47046 1119.43036
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15.0000 -165.69272 -156.03894 9.65378 2.93459 -156.65602 1044.90071
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20.0000 -166.25660 -154.77614 11.48046 2.98161 -155.85734 1118.51043
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25.0000 -166.32927 -154.84957 11.47970 3.06231 -154.48671 1177.03902
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30.0000 -164.23659 -154.70775 9.52884 3.01001 -155.37500 1141.37698
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35.0000 -165.22170 -154.18308 11.03862 3.00569 -155.44843 1103.45859
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40.0000 -165.39817 -155.21797 10.18019 3.09571 -153.91936 1197.82860
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45.0000 -165.25680 -153.83101 11.42579 3.05181 -154.66511 1115.07209
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50.0000 -164.62469 -155.56821 9.05648 3.00529 -155.45519 1112.38910
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55.0000 -166.61865 -156.79190 9.82674 2.96875 -156.07580 1089.41006
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60.0000 -165.52367 -156.09279 9.43088 2.95588 -156.29448 1090.35213
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65.0000 -163.62977 -152.27763 11.35213 3.06896 -154.37373 1136.14337
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70.0000 -166.64444 -154.43594 12.20850 3.18727 -152.36420 1229.28179
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75.0000 -164.33989 -153.36656 10.97333 3.01034 -155.36936 1110.51246
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80.0000 -162.96268 -152.94409 10.01859 3.18816 -152.34907 1235.69318
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85.0000 -162.06215 -150.47813 11.58403 3.19823 -152.17809 1221.41000
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90.0000 -162.79892 -150.90466 11.89427 3.22328 -151.75258 1276.64776
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95.0000 -163.46644 -152.36639 11.10005 3.25377 -151.23482 1266.06678
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100.0000 -164.97841 -154.02865 10.94976 3.12292 -153.45725 1190.76903
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105.0000 -165.05197 -154.86092 10.19105 3.06003 -154.52539 1131.44880
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110.0000 -164.74460 -154.18455 10.56004 3.03337 -154.97826 1142.02299
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115.0000 -165.86987 -155.50290 10.36697 3.06621 -154.42039 1149.93393
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120.0000 -164.35890 -156.18767 8.17122 3.00835 -155.40323 1144.97456
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125.0000 -165.76028 -152.41293 13.34735 3.09154 -153.99026 1199.10376
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130.0000 -164.91605 -156.06220 8.85386 3.02384 -155.14004 1133.35041
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135.0000 -164.92601 -156.12456 8.80145 3.00096 -155.52875 1130.76724
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140.0000 -165.02966 -154.01304 11.01662 3.05973 -154.53043 1168.58138
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145.0000 -164.46105 -153.68808 10.77297 3.06384 -154.46078 1190.39642
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150.0000 -164.65501 -155.55052 9.10449 3.05446 -154.62005 1200.21210
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155.0000 -164.00694 -154.43637 9.57057 3.04829 -154.72487 1161.94021
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160.0000 -166.02434 -155.94356 10.08078 3.04539 -154.77409 1168.53700
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165.0000 -166.95828 -155.95755 11.00073 2.97179 -156.02420 1148.53118
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170.0000 -165.28359 -155.39831 9.88528 3.06393 -154.45915 1143.88491
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175.0000 -163.81686 -153.15009 10.66677 3.04438 -154.79126 1137.19468
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180.0000 -166.84461 -156.84699 9.99762 3.05327 -154.64025 1145.20150
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185.0000 -165.78686 -155.70648 10.08038 2.90030 -157.23836 1017.74167
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190.0000 -164.97800 -154.39573 10.58227 2.98134 -155.86200 1103.00812
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195.0000 -166.35198 -154.72893 11.62305 3.05797 -154.56037 1167.35592
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200.0000 -165.93755 -155.01120 10.92635 3.04166 -154.83751 1174.47203
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205.0000 -163.71501 -153.85744 9.85756 3.03709 -154.91497 1107.74675
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210.0000 -165.99983 -155.02260 10.97723 3.05387 -154.63008 1118.06282
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215.0000 -169.55707 -158.99408 10.56299 2.92439 -156.82933 1091.17853
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220.0000 -167.00920 -157.04781 9.96139 2.86996 -157.75379 1037.69817
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225.0000 -164.61407 -155.55976 9.05431 2.93738 -156.60858 1073.47964
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230.0000 -166.65591 -155.60585 11.05006 2.99875 -155.56621 1143.89508
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235.0000 -165.12522 -156.14922 8.97600 3.02654 -155.09425 1113.83877
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240.0000 -165.17702 -155.70574 9.47127 3.03123 -155.01456 1122.88826
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245.0000 -166.01185 -156.61357 9.39828 2.97043 -156.04731 1098.54990
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250.0000 -165.39024 -155.61645 9.77379 2.98466 -155.80553 1122.30038
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FREEZING PROCESS: loop number 2 T-loop= 1118.0000000000000
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main_MD> interactions number 2 at Temperature= 1118.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.44585 2.01534 1.92436
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force_rgl> df(natom) 0.27544 -1.15538 -0.41529
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255.0000 -166.10531 -156.97592 9.12938 3.00190 -155.51283 1103.16080
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260.0000 -164.65019 -152.45358 12.19661 3.00804 -155.40848 1139.12378
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265.0000 -164.29296 -154.43715 9.85581 3.14226 -153.12871 1248.37187
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270.0000 -165.23436 -156.09419 9.14017 2.95407 -156.32518 1091.35763
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275.0000 -166.79824 -155.47674 11.32151 2.98974 -155.71926 1096.80459
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280.0000 -165.32805 -154.48431 10.84374 3.03788 -154.90165 1129.59559
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285.0000 -166.91741 -155.60838 11.30904 3.06663 -154.41332 1180.04934
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290.0000 -167.26039 -157.52503 9.73536 2.90421 -157.17195 1093.26184
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295.0000 -166.75242 -157.10796 9.64446 2.81708 -158.65199 991.59674
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300.0000 -166.53874 -154.99909 11.53965 3.00235 -155.50516 1114.34356
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305.0000 -165.80749 -157.91274 7.89475 2.94087 -156.54928 1095.64388
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310.0000 -167.56341 -158.98880 8.57461 2.85306 -158.04072 1029.30535
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315.0000 -167.14269 -155.99865 11.14404 2.83315 -158.37902 1036.86105
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320.0000 -165.72632 -156.41431 9.31201 3.06380 -154.46133 1158.94954
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325.0000 -165.21350 -152.80343 12.41007 3.11285 -153.62818 1220.32155
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330.0000 -163.37664 -152.66425 10.71239 3.17254 -152.61439 1233.93432
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335.0000 -165.41805 -154.43686 10.98118 3.09014 -154.01406 1155.96664
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340.0000 -164.70999 -153.70269 11.00730 3.12655 -153.39554 1217.58469
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345.0000 -164.49676 -153.80007 10.69669 3.08606 -154.08324 1164.43930
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350.0000 -164.25062 -154.33836 9.91226 3.13488 -153.25400 1225.60727
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355.0000 -164.68444 -153.79245 10.89199 3.08902 -154.03300 1170.72044
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360.0000 -164.31344 -154.47037 9.84307 3.04757 -154.73700 1158.21419
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365.0000 -165.08180 -154.89781 10.18398 3.04839 -154.72312 1107.69369
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370.0000 -165.62439 -153.47358 12.15081 3.05540 -154.60401 1130.50773
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375.0000 -166.00603 -156.40476 9.60127 3.03456 -154.95801 1138.32777
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380.0000 -166.45283 -157.26631 9.18651 2.92960 -156.74083 1042.16288
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385.0000 -165.35512 -155.10289 10.25223 2.95965 -156.23029 1098.27542
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390.0000 -166.55617 -155.81259 10.74357 3.05136 -154.67261 1132.05920
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395.0000 -167.44421 -158.13742 9.30679 2.98568 -155.78822 1109.95720
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400.0000 -165.28039 -155.57647 9.70391 2.91984 -156.90648 1068.84806
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405.0000 -166.80551 -157.64390 9.16162 2.99546 -155.62216 1133.81912
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410.0000 -165.67927 -155.65735 10.02192 2.93843 -156.59087 1079.83522
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415.0000 -165.37098 -155.24588 10.12510 3.06175 -154.49613 1144.98180
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420.0000 -164.30687 -154.91651 9.39037 3.03249 -154.99326 1128.80320
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425.0000 -165.64385 -155.80722 9.83663 3.00839 -155.40257 1098.33686
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430.0000 -164.81113 -153.99309 10.81804 3.09387 -153.95056 1127.60956
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435.0000 -166.79969 -158.03614 8.76355 3.01553 -155.28132 1130.26896
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440.0000 -161.59326 -152.29401 9.29925 3.08033 -154.18054 1142.71596
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445.0000 -164.91372 -153.29951 11.61420 3.09461 -153.93811 1176.66550
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450.0000 -163.18230 -153.79950 9.38280 3.09885 -153.86611 1199.73131
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455.0000 -167.36977 -155.05149 12.31828 3.02618 -155.10043 1165.13817
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460.0000 -166.24512 -156.51316 9.73196 2.90625 -157.13733 1066.11384
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465.0000 -164.32507 -156.40517 7.91990 2.97146 -156.02986 1128.54998
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470.0000 -167.37197 -158.53566 8.83631 2.91042 -157.06651 1078.61337
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475.0000 -164.04250 -155.44763 8.59487 2.90268 -157.19795 1035.78890
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480.0000 -164.59821 -154.83532 9.76289 3.07193 -154.32332 1136.23406
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485.0000 -165.31042 -154.46219 10.84823 3.04861 -154.71942 1156.80357
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490.0000 -165.66406 -156.01932 9.64474 3.00900 -155.39208 1110.15358
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495.0000 -167.34711 -158.77117 8.57593 2.86375 -157.85919 1033.59014
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500.0000 -168.16916 -157.70119 10.46797 2.80789 -158.80801 1007.93805
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FREEZING PROCESS: loop number 3 T-loop= 1093.0000000000000
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main_MD> interactions number 3 at Temperature= 1093.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.16997 -0.56430 -0.10354
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force_rgl> df(natom) 2.29539 -5.49763 4.21442
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505.0000 -167.36783 -158.20229 9.16554 2.84957 -158.10015 1024.68814
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510.0000 -167.30971 -156.23399 11.07572 2.86463 -157.84436 1025.86855
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515.0000 -167.65754 -155.85639 11.80115 3.00999 -155.37537 1140.04620
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520.0000 -166.62846 -156.69845 9.93001 3.00014 -155.54257 1095.50190
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525.0000 -167.56528 -156.89999 10.66529 2.99487 -155.63209 1097.36452
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530.0000 -165.67351 -156.96187 8.71164 2.92333 -156.84722 1041.96904
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535.0000 -166.53911 -156.68417 9.85494 2.87127 -157.73158 1011.80160
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540.0000 -169.14549 -158.70520 10.44029 2.87572 -157.65598 1059.89160
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545.0000 -166.52718 -158.27232 8.25487 2.79904 -158.95824 992.15616
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550.0000 -166.66639 -156.49216 10.17423 2.91522 -156.98500 1094.43188
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555.0000 -166.73251 -155.82521 10.90730 2.90082 -157.22962 1035.19226
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560.0000 -168.33061 -158.48661 9.84400 2.96578 -156.12630 1116.37796
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565.0000 -166.12701 -158.29095 7.83606 2.81634 -158.66452 982.77927
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570.0000 -166.53594 -156.58864 9.94729 2.87999 -157.58339 1054.74855
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575.0000 -166.24649 -156.84467 9.40182 2.92561 -156.80858 1059.14339
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580.0000 -166.01763 -157.21982 8.79781 2.91332 -157.01723 1087.86460
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585.0000 -165.54840 -154.75205 10.79635 2.93391 -156.66752 1084.09645
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590.0000 -166.45619 -154.40093 12.05526 3.11405 -153.60787 1208.76482
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|
595.0000 -164.32784 -153.96463 10.36321 3.07888 -154.20531 1141.76211
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|
600.0000 -165.85228 -153.71306 12.13923 3.09224 -153.97825 1169.83184
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|
605.0000 -165.62723 -155.08877 10.53846 3.02473 -155.12503 1147.88580
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|
610.0000 -165.56722 -156.13812 9.42910 2.95746 -156.26760 1064.92723
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|
615.0000 -165.25044 -156.42303 8.82742 2.99310 -155.66223 1108.46074
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|
620.0000 -165.64492 -157.70803 7.93689 2.92959 -156.74099 1099.40033
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|
625.0000 -165.18148 -155.49132 9.69015 2.93083 -156.71993 1062.45810
|
|
630.0000 -165.22898 -154.92982 10.29916 2.99018 -155.71189 1116.57235
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|
635.0000 -167.43327 -156.73155 10.70171 2.97301 -156.00346 1106.96313
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|
640.0000 -164.37213 -154.54825 9.82388 3.00977 -155.37915 1129.43661
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645.0000 -165.49912 -153.26651 12.23261 3.03846 -154.89178 1156.42726
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650.0000 -163.62145 -153.52270 10.09875 3.03432 -154.96208 1134.48788
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|
655.0000 -164.74159 -154.28543 10.45616 3.10793 -153.71175 1144.53456
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|
660.0000 -165.74776 -154.19868 11.54907 3.06385 -154.46047 1148.39139
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|
665.0000 -161.85820 -152.29573 9.56247 3.13981 -153.17034 1172.99757
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|
670.0000 -167.45902 -157.68066 9.77836 3.07167 -154.32766 1172.05084
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|
675.0000 -166.05376 -156.74135 9.31241 2.90191 -157.21107 1071.81386
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|
680.0000 -166.59055 -158.09736 8.49319 2.84127 -158.24113 1026.81244
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|
685.0000 -166.29477 -158.40013 7.89464 2.84661 -158.15037 1042.25203
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|
690.0000 -167.44152 -156.42139 11.02014 2.94754 -156.43604 1118.62214
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|
695.0000 -166.30059 -156.79112 9.50947 2.90685 -157.12723 1067.03724
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|
700.0000 -166.25878 -156.32458 9.93420 2.91588 -156.97376 1075.96030
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|
705.0000 -165.99387 -157.94509 8.04879 3.00808 -155.40777 1127.23824
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|
710.0000 -168.45601 -159.94534 8.51067 2.86663 -157.81031 1026.64818
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|
715.0000 -166.29003 -158.45745 7.83258 2.82928 -158.44462 998.65368
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|
720.0000 -168.83720 -158.68772 10.14948 2.84019 -158.25943 1020.13188
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|
725.0000 -166.20557 -156.13558 10.06999 2.90766 -157.11345 1072.25598
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|
730.0000 -166.74113 -156.00472 10.73641 2.96709 -156.10397 1106.98795
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|
735.0000 -165.99754 -155.27100 10.72654 2.94383 -156.49903 1110.76538
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740.0000 -166.36513 -157.16962 9.19551 2.91529 -156.98379 1060.54564
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745.0000 -168.11367 -156.73354 11.38013 2.89015 -157.41088 1011.72450
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750.0000 -163.84492 -153.06270 10.78222 2.98457 -155.80710 1077.82903
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FREEZING PROCESS: loop number 4 T-loop= 1068.0000000000000
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main_MD> interactions number 4 at Temperature= 1068.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.68764 -1.02551 -3.06298
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force_rgl> df(natom) -10.09727 -2.39200 5.65644
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|
755.0000 -164.83316 -153.72343 11.10973 3.16305 -152.77563 1205.13921
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|
760.0000 -164.08036 -154.97688 9.10348 3.01521 -155.28669 1114.31362
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|
765.0000 -165.23815 -156.45927 8.77887 2.97183 -156.02354 1073.62145
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770.0000 -165.80779 -156.24591 9.56188 2.88120 -157.56284 1028.09503
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|
775.0000 -163.74032 -153.86099 9.87933 3.04903 -154.71227 1152.35756
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|
780.0000 -165.20888 -154.59551 10.61337 3.06562 -154.43046 1164.48401
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|
785.0000 -166.69136 -156.72940 9.96196 2.94815 -156.42567 1089.91538
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790.0000 -165.57415 -155.16116 10.41298 2.92951 -156.74221 1043.84150
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|
795.0000 -164.67411 -154.69983 9.97428 3.02938 -155.04605 1157.40206
|
|
800.0000 -165.60037 -155.38517 10.21520 3.01359 -155.31417 1146.24979
|
|
805.0000 -167.48975 -156.42058 11.06917 3.03482 -154.95360 1162.87908
|
|
810.0000 -168.01233 -158.75741 9.25492 2.93427 -156.66137 1090.79745
|
|
815.0000 -169.19820 -159.54170 9.65650 2.79833 -158.97035 985.79422
|
|
820.0000 -166.67737 -158.37373 8.30364 2.78237 -159.24150 995.32607
|
|
825.0000 -166.60291 -156.48237 10.12054 2.87754 -157.62501 1037.59721
|
|
830.0000 -163.17995 -153.89490 9.28505 2.99210 -155.67913 1103.92718
|
|
835.0000 -163.36455 -153.84507 9.51948 3.11105 -153.65890 1172.14090
|
|
840.0000 -166.59993 -156.66375 9.93618 2.98000 -155.88468 1099.01180
|
|
845.0000 -167.81111 -155.61641 12.19470 2.98355 -155.82445 1108.20043
|
|
850.0000 -166.11689 -157.46629 8.65060 2.92413 -156.83360 1066.83380
|
|
855.0000 -166.13068 -157.26536 8.86532 2.90277 -157.19653 1045.20438
|
|
860.0000 -165.42696 -156.06044 9.36652 2.88797 -157.44794 1052.95780
|
|
865.0000 -168.31667 -157.79273 10.52394 2.98014 -155.88238 1104.77032
|
|
870.0000 -165.71532 -156.44386 9.27147 2.96869 -156.07674 1091.16725
|
|
875.0000 -165.34724 -156.30460 9.04264 2.96914 -156.06926 1096.68875
|
|
880.0000 -163.62083 -154.33621 9.28462 3.00501 -155.45999 1111.52885
|
|
885.0000 -164.23603 -154.75571 9.48032 3.07566 -154.25990 1124.24423
|
|
890.0000 -166.62769 -157.68331 8.94438 2.96141 -156.20040 1062.33333
|
|
895.0000 -168.67804 -159.64246 9.03558 2.85672 -157.97871 1023.15516
|
|
900.0000 -168.33281 -157.73043 10.60238 2.82042 -158.59514 954.41002
|
|
905.0000 -163.27226 -152.79339 10.47887 3.02658 -155.09353 1159.22112
|
|
910.0000 -165.94245 -154.73429 11.20816 3.10736 -153.72153 1196.59278
|
|
915.0000 -164.56920 -155.12409 9.44511 3.04060 -154.85544 1106.67881
|
|
920.0000 -165.14004 -153.55261 11.58743 3.07836 -154.21413 1148.46063
|
|
925.0000 -165.14650 -154.78921 10.35730 3.05385 -154.63044 1136.82087
|
|
930.0000 -165.46742 -153.65958 11.80784 3.08074 -154.17368 1182.21474
|
|
935.0000 -165.23600 -153.56374 11.67226 3.11630 -153.56962 1220.49165
|
|
940.0000 -166.30872 -157.52281 8.78591 2.96160 -156.19723 1088.73355
|
|
945.0000 -167.27725 -155.84322 11.43403 2.86557 -157.82838 980.66945
|
|
950.0000 -166.60224 -157.26126 9.34097 2.93849 -156.58983 1076.96377
|
|
955.0000 -166.84579 -157.24653 9.59926 2.89794 -157.27853 1056.12986
|
|
960.0000 -166.26177 -156.36597 9.89580 2.89463 -157.33472 1042.37488
|
|
965.0000 -165.20177 -155.49639 9.70539 2.95980 -156.22789 1098.70727
|
|
970.0000 -166.41498 -157.81852 8.59646 2.91833 -156.93223 1037.07223
|
|
975.0000 -165.02816 -155.75533 9.27283 2.91468 -156.99412 1061.83568
|
|
980.0000 -166.76486 -156.82599 9.93887 2.97116 -156.03493 1131.37366
|
|
985.0000 -166.77203 -156.75061 10.02142 2.95892 -156.24278 1138.65118
|
|
990.0000 -165.83334 -157.21464 8.61870 2.90391 -157.17716 1058.66306
|
|
995.0000 -166.91601 -156.31537 10.60064 2.87412 -157.68306 1047.79354
|
|
1000.0000 -166.07336 -156.09065 9.98271 2.91926 -156.91642 1081.72791
|
|
FREEZING PROCESS: loop number 5 T-loop= 1043.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1043.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.53668 1.95898 1.18303
|
|
force_rgl> df(natom) 3.72529 -10.30781 -4.95521
|
|
1005.0000 -165.94691 -157.36139 8.58552 2.88211 -157.54736 1023.10488
|
|
1010.0000 -166.23334 -157.54436 8.68898 2.86969 -157.75836 1037.60062
|
|
1015.0000 -165.99298 -156.53691 9.45607 2.89447 -157.33748 1046.48690
|
|
1020.0000 -166.07803 -156.90241 9.17562 2.90326 -157.18821 1054.96602
|
|
1025.0000 -167.59577 -158.91914 8.67663 2.85792 -157.95823 1000.04256
|
|
1030.0000 -167.99107 -158.11805 9.87301 2.80895 -158.79001 991.77682
|
|
1035.0000 -169.14717 -158.22737 10.91980 2.88748 -157.45614 1042.45818
|
|
1040.0000 -164.20134 -155.03227 9.16907 2.95792 -156.25970 1094.00110
|
|
1045.0000 -166.45840 -157.34286 9.11554 2.94085 -156.54964 1080.61837
|
|
1050.0000 -166.79691 -157.21479 9.58211 2.86625 -157.81673 1006.64087
|
|
1055.0000 -166.49874 -158.27261 8.22613 2.87868 -157.60556 1020.41217
|
|
1060.0000 -166.06956 -158.25966 7.80991 2.90097 -157.22699 1056.56947
|
|
1065.0000 -169.12628 -158.60588 10.52039 2.86544 -157.83058 1046.31559
|
|
1070.0000 -167.75439 -156.83018 10.92421 2.90569 -157.14683 1069.69744
|
|
1075.0000 -167.80842 -158.39970 9.40872 2.87787 -157.61932 1061.52183
|
|
1080.0000 -169.14090 -160.68089 8.46001 2.74482 -159.87932 961.22338
|
|
1085.0000 -168.88988 -160.70586 8.18402 2.70114 -160.62122 917.62286
|
|
1090.0000 -167.48863 -159.40467 8.08396 2.72253 -160.25787 929.76013
|
|
1095.0000 -165.61204 -156.46481 9.14723 2.87164 -157.72517 1014.56672
|
|
1100.0000 -166.06363 -158.34238 7.72125 2.94866 -156.41702 1086.24576
|
|
1105.0000 -166.15863 -156.85704 9.30159 2.89769 -157.28271 1080.16853
|
|
1110.0000 -164.55870 -155.53634 9.02236 2.96349 -156.16507 1123.65562
|
|
1115.0000 -167.14774 -158.02036 9.12738 2.94549 -156.47085 1058.09255
|
|
1120.0000 -166.85165 -156.63604 10.21561 2.85864 -157.94595 998.35826
|
|
1125.0000 -164.49462 -154.78095 9.71366 3.01712 -155.25418 1087.94792
|
|
1130.0000 -167.91329 -157.34192 10.57137 2.96680 -156.10895 1077.83462
|
|
1135.0000 -167.83958 -158.95000 8.88958 2.84796 -158.12738 1030.72525
|
|
1140.0000 -166.03221 -156.97978 9.05243 2.90142 -157.21941 1073.16548
|
|
1145.0000 -167.48853 -157.54111 9.94742 2.95250 -156.35176 1047.79896
|
|
1150.0000 -166.88948 -155.71594 11.17353 2.91238 -157.03331 1061.10077
|
|
1155.0000 -166.87145 -157.06044 9.81101 2.94677 -156.44911 1096.89469
|
|
1160.0000 -166.47309 -156.79324 9.67984 2.90672 -157.12939 1060.27906
|
|
1165.0000 -167.91442 -157.06150 10.85291 2.91747 -156.94672 1084.97096
|
|
1170.0000 -166.30878 -157.06243 9.24635 2.94793 -156.42949 1060.28069
|
|
1175.0000 -166.47175 -154.70298 11.76877 3.02956 -155.04299 1148.09303
|
|
1180.0000 -164.32648 -155.09351 9.23297 3.03128 -155.01377 1157.58823
|
|
1185.0000 -165.35396 -155.87826 9.47570 2.96557 -156.12983 1089.76306
|
|
1190.0000 -166.59210 -154.76501 11.82709 3.00595 -155.44403 1124.18818
|
|
1195.0000 -165.56108 -154.83291 10.72816 2.99949 -155.55376 1126.59556
|
|
1200.0000 -168.11353 -159.58694 8.52659 2.87609 -157.64968 1041.53583
|
|
1205.0000 -168.94237 -160.89142 8.05095 2.77272 -159.40545 953.26411
|
|
1210.0000 -167.92543 -160.23802 7.68741 2.70781 -160.50786 918.19638
|
|
1215.0000 -166.58096 -156.55207 10.02889 2.85312 -158.03980 1019.98405
|
|
1220.0000 -164.04026 -153.48280 10.55746 3.01844 -155.23175 1145.04606
|
|
1225.0000 -167.77855 -157.66416 10.11439 3.00932 -155.38671 1127.22297
|
|
1230.0000 -165.40486 -157.01199 8.39287 2.88773 -157.45185 1020.66146
|
|
1235.0000 -168.30118 -156.75710 11.54407 2.91706 -156.95382 1083.05582
|
|
1240.0000 -167.27000 -156.91124 10.35876 2.90474 -157.16299 1056.11236
|
|
1245.0000 -164.97511 -155.40689 9.56822 2.94235 -156.52426 1077.21263
|
|
1250.0000 -165.10099 -153.97282 11.12817 3.01268 -155.32969 1114.54769
|
|
FREEZING PROCESS: loop number 6 T-loop= 1018.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1018.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.07600 0.26312 -2.44901
|
|
force_rgl> df(natom) -1.75898 -7.09534 1.47276
|
|
1255.0000 -165.87726 -157.07977 8.79750 3.00718 -155.42310 1092.33597
|
|
1260.0000 -167.32322 -158.62082 8.70240 2.79018 -159.10873 947.46025
|
|
1265.0000 -167.31052 -158.80315 8.50737 2.83960 -158.26940 1012.34126
|
|
1270.0000 -167.90414 -158.42806 9.47608 2.79418 -159.04096 945.40446
|
|
1275.0000 -166.40687 -155.84542 10.56145 2.90550 -157.15017 1070.10901
|
|
1280.0000 -167.47291 -156.74465 10.72825 2.97112 -156.03560 1109.37411
|
|
1285.0000 -165.25221 -157.59524 7.65697 2.94378 -156.49991 1121.04314
|
|
1290.0000 -166.52033 -156.94044 9.57989 2.94987 -156.39649 1097.11484
|
|
1295.0000 -166.10822 -156.77667 9.33154 2.90153 -157.21751 1062.76281
|
|
1300.0000 -168.79456 -158.52924 10.26532 2.87809 -157.61565 1056.82774
|
|
1305.0000 -167.83976 -158.61359 9.22616 2.85493 -158.00911 1017.01224
|
|
1310.0000 -168.57512 -159.64049 8.93463 2.79406 -159.04299 976.19637
|
|
1315.0000 -166.57364 -156.87077 9.70287 2.83864 -158.28574 1022.48536
|
|
1320.0000 -166.73499 -158.68924 8.04575 2.86058 -157.91303 1019.86710
|
|
1325.0000 -166.48006 -157.59641 8.88365 2.82841 -158.45955 992.42717
|
|
1330.0000 -167.67283 -158.46183 9.21100 2.85480 -158.01125 1034.94333
|
|
1335.0000 -168.16078 -159.09382 9.06696 2.77917 -159.29578 968.87666
|
|
1340.0000 -168.59605 -159.49136 9.10469 2.78252 -159.23886 964.30025
|
|
1345.0000 -168.01594 -158.67290 9.34304 2.80749 -158.81473 990.10098
|
|
1350.0000 -168.22631 -158.87814 9.34817 2.77436 -159.37753 952.95424
|
|
1355.0000 -166.92782 -158.55560 8.37222 2.79950 -158.95053 964.60376
|
|
1360.0000 -166.64098 -156.70111 9.93987 2.88647 -157.47333 1047.77211
|
|
1365.0000 -166.32181 -155.59860 10.72321 2.95581 -156.29551 1088.09420
|
|
1370.0000 -167.60050 -157.64680 9.95370 2.90481 -157.16176 1050.08925
|
|
1375.0000 -167.04041 -156.99579 10.04462 2.87917 -157.59739 1046.27934
|
|
1380.0000 -166.64314 -155.64079 11.00235 3.02027 -155.20067 1102.53563
|
|
1385.0000 -166.33306 -156.67762 9.65544 2.92607 -156.80077 1049.71225
|
|
1390.0000 -165.94508 -156.77285 9.17223 2.94066 -156.55293 1098.99598
|
|
1395.0000 -165.78139 -157.29862 8.48277 2.90061 -157.23322 1034.45611
|
|
1400.0000 -166.62978 -155.90970 10.72008 2.99760 -155.58572 1098.01989
|
|
1405.0000 -162.82611 -152.94244 9.88367 3.03871 -154.88751 1111.39060
|
|
1410.0000 -165.86018 -154.77637 11.08381 3.07090 -154.34075 1137.75699
|
|
1415.0000 -167.41900 -157.10108 10.31792 2.94090 -156.54888 1043.18062
|
|
1420.0000 -165.04695 -156.78707 8.25988 2.89677 -157.29839 1053.37693
|
|
1425.0000 -165.89490 -156.38487 9.51003 2.95055 -156.38487 1079.71063
|
|
1430.0000 -166.61171 -158.16069 8.45102 2.89408 -157.34404 1014.11551
|
|
1435.0000 -166.42873 -156.87452 9.55422 2.86374 -157.85936 1021.54175
|
|
1440.0000 -165.81792 -154.59521 11.22271 2.96372 -156.16123 1089.14126
|
|
1445.0000 -164.78330 -155.81545 8.96785 2.95060 -156.38411 1074.00014
|
|
1450.0000 -164.53880 -153.21809 11.32070 2.97400 -155.98672 1089.24555
|
|
1455.0000 -163.69787 -154.62200 9.07587 3.09927 -153.85900 1197.87236
|
|
1460.0000 -164.43568 -152.92474 11.51094 3.01589 -155.27507 1139.94491
|
|
1465.0000 -167.01116 -156.19536 10.81580 3.10941 -153.68668 1202.09756
|
|
1470.0000 -165.42059 -155.57377 9.84682 2.95124 -156.37324 1066.39000
|
|
1475.0000 -165.41417 -156.66545 8.74872 2.99011 -155.71307 1084.27580
|
|
1480.0000 -169.29345 -158.59260 10.70085 2.90212 -157.20749 1072.37517
|
|
1485.0000 -168.50105 -159.27526 9.22578 2.84319 -158.20849 1026.53445
|
|
1490.0000 -168.40045 -159.09499 9.30546 2.74431 -159.88796 949.49996
|
|
1495.0000 -168.01713 -160.11239 7.90474 2.81351 -158.71261 1028.36743
|
|
1500.0000 -166.90787 -158.70110 8.20677 2.77832 -159.31023 959.86188
|
|
FREEZING PROCESS: loop number 7 T-loop= 993.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 993.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49446 -0.53214 -1.06315
|
|
force_rgl> df(natom) -11.40594 0.96644 -0.04946
|
|
1505.0000 -166.50962 -157.35469 9.15492 2.89752 -157.28572 1050.38058
|
|
1510.0000 -167.86600 -158.68483 9.18117 2.87881 -157.60338 1031.83175
|
|
1515.0000 -168.09695 -159.40248 8.69448 2.80892 -158.79058 979.68942
|
|
1520.0000 -168.11325 -159.02677 9.08648 2.77836 -159.30959 966.12950
|
|
1525.0000 -167.83524 -157.72763 10.10761 2.85979 -157.92654 1030.07608
|
|
1530.0000 -165.87597 -156.98094 8.89503 2.83728 -158.30882 1007.64063
|
|
1535.0000 -168.04475 -157.75797 10.28678 2.86384 -157.85776 1025.19775
|
|
1540.0000 -166.88739 -158.82446 8.06294 2.81443 -158.69691 984.03585
|
|
1545.0000 -165.41369 -156.51865 8.89504 2.83704 -158.31282 1009.16157
|
|
1550.0000 -166.19208 -156.15700 10.03508 2.99148 -155.68976 1141.00108
|
|
1555.0000 -166.14440 -156.38465 9.75975 2.95865 -156.24733 1097.04854
|
|
1560.0000 -168.90952 -158.71483 10.19469 2.87152 -157.72724 1023.62531
|
|
1565.0000 -167.73770 -157.84179 9.89591 2.79032 -159.10651 969.47136
|
|
1570.0000 -168.82917 -160.32716 8.50201 2.75143 -159.76696 941.92006
|
|
1575.0000 -166.61896 -157.97912 8.63984 2.81685 -158.65575 1005.57805
|
|
1580.0000 -166.40897 -156.68792 9.72105 2.85562 -157.99723 1036.25800
|
|
1585.0000 -165.88337 -155.84072 10.04266 2.94097 -156.54769 1068.49517
|
|
1590.0000 -166.07314 -156.46723 9.60591 2.92636 -156.79585 1103.82521
|
|
1595.0000 -167.89370 -159.18666 8.70704 2.84795 -158.12763 996.22381
|
|
1600.0000 -167.87374 -160.64813 7.22560 2.71771 -160.33972 930.43697
|
|
1605.0000 -167.82546 -160.38844 7.43702 2.65900 -161.33685 887.08133
|
|
1610.0000 -169.79996 -161.02295 8.77701 2.71891 -160.31934 933.79639
|
|
1615.0000 -169.14312 -160.51712 8.62600 2.67617 -161.04532 887.52561
|
|
1620.0000 -168.43686 -160.78332 7.65354 2.75465 -159.71225 918.55492
|
|
1625.0000 -169.13459 -160.89890 8.23569 2.71222 -160.43299 909.77295
|
|
1630.0000 -169.55535 -160.08797 9.46738 2.69589 -160.71028 895.91585
|
|
1635.0000 -167.49449 -159.62599 7.86851 2.77408 -159.38234 983.22855
|
|
1640.0000 -166.92223 -158.58509 8.33715 2.79029 -159.10687 962.24853
|
|
1645.0000 -168.75120 -160.48976 8.26145 2.72563 -160.20521 917.79047
|
|
1650.0000 -166.59852 -159.40570 7.19282 2.76963 -159.45779 958.57291
|
|
1655.0000 -168.24654 -159.55256 8.69399 2.77298 -159.40088 974.01563
|
|
1660.0000 -166.45591 -159.35411 7.10180 2.78418 -159.21079 977.66218
|
|
1665.0000 -167.80375 -160.33669 7.46706 2.75049 -159.78302 949.67460
|
|
1670.0000 -167.44900 -158.45611 8.99289 2.80654 -158.83089 981.53321
|
|
1675.0000 -169.02251 -162.10641 6.91610 2.69302 -160.75911 910.48807
|
|
1680.0000 -168.70672 -160.88669 7.82003 2.67877 -161.00110 898.51728
|
|
1685.0000 -168.81897 -162.64282 6.17615 2.63062 -161.81896 843.48766
|
|
1690.0000 -166.72283 -160.41637 6.30646 2.66114 -161.30049 855.33570
|
|
1695.0000 -169.74815 -159.34340 10.40475 2.75161 -159.76397 978.38287
|
|
1700.0000 -168.59234 -160.23343 8.35891 2.72043 -160.29354 938.08776
|
|
1705.0000 -167.67150 -158.27475 9.39675 2.72210 -160.26517 943.42159
|
|
1710.0000 -168.24119 -158.49457 9.74663 2.81826 -158.63182 993.58916
|
|
1715.0000 -168.82400 -159.29233 9.53166 2.87125 -157.73190 1019.16021
|
|
1720.0000 -168.54210 -160.00361 8.53849 2.75110 -159.77259 949.58153
|
|
1725.0000 -168.79907 -160.66128 8.13778 2.70997 -160.47120 890.85769
|
|
1730.0000 -167.99009 -160.25764 7.73245 2.66073 -161.30753 888.68431
|
|
1735.0000 -167.29696 -158.21474 9.08222 2.80826 -158.80172 975.53913
|
|
1740.0000 -166.58469 -156.94155 9.64314 2.89709 -157.29301 1049.43291
|
|
1745.0000 -167.26592 -157.41536 9.85056 2.89653 -157.30251 1037.44839
|
|
1750.0000 -166.71448 -158.69411 8.02036 2.88482 -157.50133 1010.19067
|
|
FREEZING PROCESS: loop number 8 T-loop= 968.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 968.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.95387 -3.59176 2.45165
|
|
force_rgl> df(natom) -2.05704 1.39249 -3.24698
|
|
1755.0000 -168.07015 -158.77833 9.29182 2.84330 -158.20650 1005.39456
|
|
1760.0000 -167.87625 -158.77066 9.10559 2.80639 -158.83348 995.63076
|
|
1765.0000 -170.92216 -161.90013 9.02203 2.67521 -161.06156 914.91619
|
|
1770.0000 -168.17964 -158.98197 9.19766 2.74519 -159.87293 932.06694
|
|
1775.0000 -167.62716 -158.58841 9.03874 2.82820 -158.46301 993.46474
|
|
1780.0000 -166.48104 -158.44965 8.03139 2.82070 -158.59046 976.85361
|
|
1785.0000 -168.51094 -159.26387 9.24707 2.82135 -158.57937 1023.52343
|
|
1790.0000 -168.31438 -159.29642 9.01796 2.76012 -159.61942 971.55526
|
|
1795.0000 -167.11852 -158.91965 8.19887 2.77332 -159.39520 963.99989
|
|
1800.0000 -167.97605 -160.12326 7.85279 2.75458 -159.71353 939.44769
|
|
1805.0000 -168.49017 -161.76288 6.72729 2.70605 -160.53777 909.93083
|
|
1810.0000 -169.48664 -161.88126 7.60538 2.69231 -160.77113 948.97572
|
|
1815.0000 -168.98705 -161.00829 7.97875 2.69898 -160.65778 910.00127
|
|
1820.0000 -168.22782 -159.90922 8.31860 2.72735 -160.17594 930.37228
|
|
1825.0000 -168.37749 -159.21822 9.15927 2.75908 -159.63712 961.25473
|
|
1830.0000 -168.47384 -159.79714 8.67670 2.73100 -160.11396 966.55974
|
|
1835.0000 -168.63469 -159.95467 8.68002 2.77548 -159.35857 961.33740
|
|
1840.0000 -164.96839 -156.41838 8.55001 2.87937 -157.59398 1041.92640
|
|
1845.0000 -167.21642 -158.09082 9.12560 2.87868 -157.60559 1050.33846
|
|
1850.0000 -169.04363 -161.04186 8.00177 2.77853 -159.30673 972.44903
|
|
1855.0000 -169.22071 -161.29475 7.92597 2.67022 -161.14629 920.31321
|
|
1860.0000 -168.92340 -159.25535 9.66805 2.72533 -160.21036 932.78487
|
|
1865.0000 -167.16255 -157.57231 9.59024 2.78968 -159.11734 996.08950
|
|
1870.0000 -166.13573 -157.56713 8.56860 2.90704 -157.12393 1054.60556
|
|
1875.0000 -169.48070 -161.55883 7.92187 2.81133 -158.74964 982.50024
|
|
1880.0000 -168.74935 -160.95544 7.79392 2.69086 -160.79568 921.43947
|
|
1885.0000 -168.45791 -159.54008 8.91783 2.72194 -160.26783 957.63699
|
|
1890.0000 -168.77697 -160.69627 8.08071 2.71198 -160.43706 941.16251
|
|
1895.0000 -169.12787 -160.24662 8.88125 2.78844 -159.13836 946.91869
|
|
1900.0000 -169.42935 -160.98671 8.44264 2.72552 -160.20703 946.10873
|
|
1905.0000 -168.22816 -160.13201 8.09615 2.71645 -160.36108 940.31809
|
|
1910.0000 -169.60188 -161.39621 8.20567 2.72319 -160.24661 957.65754
|
|
1915.0000 -167.93505 -160.14130 7.79375 2.73450 -160.05456 939.90488
|
|
1920.0000 -168.67879 -159.88430 8.79449 2.76783 -159.48840 948.26114
|
|
1925.0000 -169.38618 -159.92320 9.46297 2.72237 -160.26061 939.50183
|
|
1930.0000 -165.91775 -156.96868 8.94906 2.83576 -158.33458 1026.31393
|
|
1935.0000 -166.52778 -156.37547 10.15231 2.92516 -156.81609 1055.87232
|
|
1940.0000 -165.69133 -156.63881 9.05252 2.90481 -157.16177 1036.27200
|
|
1945.0000 -165.73003 -156.59241 9.13761 2.95981 -156.22761 1101.84373
|
|
1950.0000 -169.14414 -159.82106 9.32308 2.85239 -158.05225 1025.96018
|
|
1955.0000 -168.25812 -157.53892 10.71920 2.78914 -159.12640 968.21785
|
|
1960.0000 -167.06435 -158.16813 8.89622 2.84132 -158.24013 1024.51177
|
|
1965.0000 -167.69198 -159.09165 8.60033 2.78127 -159.26016 960.20263
|
|
1970.0000 -167.81581 -159.07746 8.73836 2.90076 -157.23069 1056.14281
|
|
1975.0000 -169.82137 -161.06989 8.75148 2.79259 -159.06780 1012.75856
|
|
1980.0000 -168.79901 -160.07919 8.71982 2.73315 -160.07744 932.67026
|
|
1985.0000 -166.98500 -157.44482 9.54017 2.81459 -158.69422 999.86946
|
|
1990.0000 -170.13819 -161.24519 8.89300 2.81914 -158.61699 1007.56105
|
|
1995.0000 -167.13283 -159.85184 7.28099 2.71942 -160.31074 950.00897
|
|
2000.0000 -169.12709 -161.29519 7.83190 2.68546 -160.88752 894.39959
|
|
FREEZING PROCESS: loop number 9 T-loop= 943.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 943.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.67213 0.82192 2.80294
|
|
force_rgl> df(natom) 0.25019 -0.55786 -3.31643
|
|
2005.0000 -170.29855 -161.63970 8.65885 2.64676 -161.54481 890.54063
|
|
2010.0000 -168.06335 -159.69721 8.36614 2.71809 -160.33332 927.47063
|
|
2015.0000 -168.27906 -158.53812 9.74093 2.80132 -158.91962 990.69864
|
|
2020.0000 -168.59537 -160.29392 8.30145 2.77782 -159.31876 983.76597
|
|
2025.0000 -167.59591 -160.27183 7.32408 2.74176 -159.93123 950.52215
|
|
2030.0000 -168.98437 -161.26291 7.72146 2.70215 -160.60406 894.97398
|
|
2035.0000 -170.95446 -163.06707 7.88739 2.66882 -161.17011 872.47393
|
|
2040.0000 -169.22041 -161.46469 7.75572 2.64956 -161.49718 905.62764
|
|
2045.0000 -169.50201 -161.25173 8.25029 2.67375 -161.08646 896.74560
|
|
2050.0000 -169.11689 -160.94232 8.17458 2.64818 -161.52072 871.83491
|
|
2055.0000 -166.87940 -158.06249 8.81691 2.79986 -158.94439 986.32533
|
|
2060.0000 -166.96748 -157.61276 9.35472 2.89777 -157.28144 1077.45880
|
|
2065.0000 -168.75353 -159.76812 8.98541 2.82509 -158.51583 966.17569
|
|
2070.0000 -167.03012 -157.18350 9.84662 2.83854 -158.28749 1000.99850
|
|
2075.0000 -169.91220 -160.33624 9.57595 2.78449 -159.20553 970.39626
|
|
2080.0000 -169.58007 -161.52430 8.05576 2.65022 -161.48595 893.22817
|
|
2085.0000 -170.35061 -160.48624 9.86437 2.71639 -160.36215 947.48796
|
|
2090.0000 -168.62347 -162.20085 6.42262 2.66923 -161.16307 899.36638
|
|
2095.0000 -170.24863 -163.12429 7.12434 2.60485 -162.25662 855.55818
|
|
2100.0000 -169.75273 -161.32463 8.42811 2.54964 -163.19436 827.53031
|
|
2105.0000 -169.91686 -161.60456 8.31230 2.66487 -161.23718 928.56840
|
|
2110.0000 -169.73795 -161.35770 8.38024 2.65507 -161.40369 924.47677
|
|
2115.0000 -168.31558 -159.93736 8.37822 2.67284 -161.10186 901.88250
|
|
2120.0000 -166.62794 -158.10797 8.51997 2.84009 -158.26110 968.32581
|
|
2125.0000 -166.12695 -157.74996 8.37698 2.90032 -157.23804 1053.22647
|
|
2130.0000 -167.50393 -159.79879 7.70514 2.91479 -156.99234 1029.76029
|
|
2135.0000 -168.29806 -160.43360 7.86446 2.79868 -158.96442 962.45250
|
|
2140.0000 -168.36577 -160.44966 7.91611 2.77066 -159.44030 949.17726
|
|
2145.0000 -169.37976 -161.32721 8.05255 2.68765 -160.85020 903.39471
|
|
2150.0000 -167.07818 -158.37052 8.70766 2.72342 -160.24271 936.69980
|
|
2155.0000 -168.28431 -160.21922 8.06508 2.77694 -159.33369 960.69375
|
|
2160.0000 -170.51385 -162.94413 7.56972 2.61136 -162.14605 851.90428
|
|
2165.0000 -168.34650 -161.02931 7.31719 2.62433 -161.92572 846.70460
|
|
2170.0000 -169.02028 -160.54033 8.47995 2.72191 -160.26830 898.50646
|
|
2175.0000 -169.29578 -161.76240 7.53339 2.64428 -161.58688 892.49403
|
|
2180.0000 -168.01753 -158.15558 9.86194 2.73635 -160.02313 932.15945
|
|
2185.0000 -168.80201 -158.69265 10.10936 2.81932 -158.61382 990.55012
|
|
2190.0000 -169.02650 -159.18264 9.84386 2.83234 -158.39280 1004.96966
|
|
2195.0000 -168.87967 -160.81423 8.06544 2.69205 -160.77554 948.23090
|
|
2200.0000 -171.14043 -163.18946 7.95098 2.60197 -162.30552 853.85495
|
|
2205.0000 -168.01640 -160.06067 7.95573 2.61954 -162.00719 863.93207
|
|
2210.0000 -169.45485 -160.68344 8.77140 2.66616 -161.21529 880.86188
|
|
2215.0000 -169.39145 -161.62804 7.76341 2.67222 -161.11235 890.86358
|
|
2220.0000 -168.69403 -160.38208 8.31195 2.68858 -160.83455 868.12641
|
|
2225.0000 -168.37344 -160.05104 8.32240 2.73270 -160.08507 918.10154
|
|
2230.0000 -168.59754 -161.58559 7.01195 2.69593 -160.70969 923.51563
|
|
2235.0000 -167.52386 -159.81282 7.71104 2.67388 -161.08414 863.90327
|
|
2240.0000 -168.54437 -159.48070 9.06368 2.76059 -159.61136 933.84423
|
|
2245.0000 -168.75418 -161.21786 7.53633 2.79240 -159.07107 953.78403
|
|
2250.0000 -169.31277 -161.40066 7.91212 2.69124 -160.78933 954.27984
|
|
FREEZING PROCESS: loop number 10 T-loop= 918.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 918.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.19274 0.52769 -2.19917
|
|
force_rgl> df(natom) 0.26569 -0.46148 6.19178
|
|
2255.0000 -169.38699 -161.86971 7.51728 2.70059 -160.63043 954.84383
|
|
2260.0000 -169.90333 -162.32886 7.57447 2.61461 -162.09085 882.83204
|
|
2265.0000 -170.35738 -161.59563 8.76175 2.63177 -161.79945 848.36578
|
|
2270.0000 -169.64869 -161.11958 8.52912 2.65445 -161.41426 902.26367
|
|
2275.0000 -169.04713 -160.69687 8.35026 2.65283 -161.44178 911.82861
|
|
2280.0000 -168.36013 -160.81929 7.54084 2.71722 -160.34808 949.98354
|
|
2285.0000 -169.05364 -158.83031 10.22332 2.68957 -160.81760 899.43534
|
|
2290.0000 -167.67708 -159.59430 8.08278 2.80897 -158.78965 1021.87787
|
|
2295.0000 -168.82543 -160.54417 8.28126 2.76664 -159.50867 954.55888
|
|
2300.0000 -168.63890 -161.14626 7.49264 2.60787 -162.20541 841.19637
|
|
2305.0000 -168.09013 -160.02824 8.06189 2.68352 -160.92037 877.65218
|
|
2310.0000 -169.20321 -158.71851 10.48470 2.76043 -159.61417 948.40551
|
|
2315.0000 -169.01874 -159.74031 9.27843 2.78480 -159.20021 968.71091
|
|
2320.0000 -169.83821 -161.05959 8.77862 2.74721 -159.83869 957.37488
|
|
2325.0000 -167.56654 -159.43115 8.13539 2.70679 -160.52519 913.29012
|
|
2330.0000 -167.42096 -159.52871 7.89224 2.73531 -160.04077 928.99753
|
|
2335.0000 -168.80541 -159.94572 8.85969 2.77768 -159.32119 968.86408
|
|
2340.0000 -166.22736 -158.26469 7.96267 2.80344 -158.88357 951.57826
|
|
2345.0000 -166.84395 -159.80174 7.04221 2.81276 -158.72536 974.49477
|
|
2350.0000 -167.99925 -159.70337 8.29588 2.75385 -159.72595 919.03300
|
|
2355.0000 -169.51985 -161.86424 7.65562 2.68556 -160.88570 893.17357
|
|
2360.0000 -170.77709 -162.50084 8.27625 2.59029 -162.50390 847.18557
|
|
2365.0000 -168.62352 -159.79138 8.83213 2.73250 -160.08850 931.34323
|
|
2370.0000 -168.73174 -160.48430 8.24743 2.76700 -159.50246 961.84819
|
|
2375.0000 -168.55097 -161.61573 6.93524 2.66331 -161.26370 893.84707
|
|
2380.0000 -170.44123 -162.22448 8.21674 2.63930 -161.67159 842.60798
|
|
2385.0000 -168.58772 -160.82793 7.75979 2.67497 -161.06566 900.55585
|
|
2390.0000 -168.22593 -160.64048 7.58545 2.68893 -160.82850 900.50112
|
|
2395.0000 -170.15181 -162.59877 7.55304 2.62759 -161.87034 879.34863
|
|
2400.0000 -169.19298 -161.47725 7.71573 2.64376 -161.59579 840.96782
|
|
2405.0000 -168.55815 -160.80558 7.75257 2.66015 -161.31730 873.98178
|
|
2410.0000 -169.16329 -159.13480 10.02849 2.84193 -158.22983 1009.67928
|
|
2415.0000 -168.95682 -161.46158 7.49524 2.72283 -160.25278 946.10751
|
|
2420.0000 -168.33253 -160.77004 7.56249 2.67929 -160.99232 892.98779
|
|
2425.0000 -169.15864 -160.49909 8.65955 2.67868 -161.00269 905.08335
|
|
2430.0000 -169.96482 -161.27159 8.69323 2.69407 -160.74121 909.55837
|
|
2435.0000 -168.76165 -160.43841 8.32325 2.68051 -160.97160 909.30388
|
|
2440.0000 -168.48090 -159.45567 9.02523 2.73272 -160.08475 921.04098
|
|
2445.0000 -166.69794 -158.47943 8.21851 2.79237 -159.07170 950.18012
|
|
2450.0000 -166.75926 -157.54773 9.21153 2.85408 -158.02341 1025.28289
|
|
2455.0000 -167.71206 -159.05022 8.66184 2.87224 -157.71508 1005.58184
|
|
2460.0000 -169.45444 -160.58073 8.87370 2.71096 -160.45430 913.34185
|
|
2465.0000 -168.50283 -160.83406 7.66877 2.69333 -160.75383 898.98333
|
|
2470.0000 -169.20470 -161.18608 8.01862 2.61805 -162.03251 840.73716
|
|
2475.0000 -168.42754 -158.02950 10.39804 2.77409 -159.38203 965.43604
|
|
2480.0000 -168.51398 -160.57519 7.93879 2.79442 -159.03673 969.56294
|
|
2485.0000 -170.63148 -162.32980 8.30168 2.64818 -161.52070 893.22317
|
|
2490.0000 -168.51643 -160.95311 7.56332 2.61155 -162.14286 861.64523
|
|
2495.0000 -167.47148 -158.90416 8.56732 2.77608 -159.34823 945.86457
|
|
2500.0000 -168.58851 -160.34487 8.24364 2.69391 -160.74396 897.91302
|
|
FREEZING PROCESS: loop number 11 T-loop= 893.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 893.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.17607 2.20458 0.48535
|
|
force_rgl> df(natom) 0.38690 -2.89927 1.47589
|
|
2505.0000 -169.54145 -160.88926 8.65219 2.71069 -160.45893 934.28786
|
|
2510.0000 -168.87644 -161.34121 7.53523 2.66132 -161.29749 889.58439
|
|
2515.0000 -169.27547 -160.25286 9.02261 2.63728 -161.70582 845.46389
|
|
2520.0000 -169.48432 -160.49113 8.99319 2.67861 -161.00378 927.10478
|
|
2525.0000 -167.57587 -159.22758 8.34829 2.74961 -159.79788 941.33173
|
|
2530.0000 -168.34542 -160.12574 8.21967 2.76709 -159.50095 934.67232
|
|
2535.0000 -169.18741 -160.78804 8.39937 2.76312 -159.56837 967.70429
|
|
2540.0000 -169.94869 -162.47983 7.46886 2.63822 -161.68988 846.94004
|
|
2545.0000 -170.07134 -162.16441 7.90693 2.58791 -162.54442 844.10652
|
|
2550.0000 -172.59355 -164.93572 7.65783 2.50831 -163.89636 804.08711
|
|
2555.0000 -170.12727 -162.55979 7.56748 2.51618 -163.76268 796.39458
|
|
2560.0000 -170.68601 -162.69255 7.99346 2.59995 -162.33985 861.62649
|
|
2565.0000 -169.10274 -163.15201 5.95073 2.58295 -162.62868 841.81036
|
|
2570.0000 -169.47310 -159.97621 9.49689 2.67676 -161.03524 909.89663
|
|
2575.0000 -169.48010 -161.64274 7.83737 2.72539 -160.20933 934.74310
|
|
2580.0000 -169.38535 -160.65761 8.72774 2.67352 -161.09031 898.48973
|
|
2585.0000 -169.19492 -161.98376 7.21116 2.71597 -160.36935 923.58454
|
|
2590.0000 -170.79634 -161.76291 9.03343 2.64616 -161.55502 855.97191
|
|
2595.0000 -169.50597 -160.82542 8.68055 2.63280 -161.78184 873.33268
|
|
2600.0000 -169.73760 -162.78607 6.95153 2.60131 -162.31671 863.39876
|
|
2605.0000 -172.31527 -164.93508 7.38020 2.50054 -164.02841 800.10396
|
|
2610.0000 -168.25888 -161.50643 6.75245 2.52913 -163.54269 797.65955
|
|
2615.0000 -168.71504 -159.40194 9.31309 2.69518 -160.72243 925.44167
|
|
2620.0000 -169.28740 -160.98667 8.30073 2.70943 -160.48034 943.39876
|
|
2625.0000 -168.40075 -160.44724 7.95351 2.66936 -161.16092 921.87610
|
|
2630.0000 -170.33499 -161.64666 8.68833 2.67151 -161.12447 922.95749
|
|
2635.0000 -169.58690 -161.09494 8.49196 2.66205 -161.28512 904.49662
|
|
2640.0000 -168.90232 -161.90693 6.99539 2.60663 -162.22645 862.11240
|
|
2645.0000 -166.64101 -158.46681 8.17420 2.69514 -160.72311 910.59832
|
|
2650.0000 -169.48777 -160.31351 9.17425 2.72667 -160.18748 913.00649
|
|
2655.0000 -167.95207 -159.69623 8.25583 2.75643 -159.68212 935.49249
|
|
2660.0000 -170.16038 -161.92786 8.23251 2.65246 -161.44800 872.25028
|
|
2665.0000 -170.50574 -162.95462 7.55111 2.66141 -161.29595 903.25877
|
|
2670.0000 -171.23522 -162.61492 8.62030 2.56690 -162.90118 860.78624
|
|
2675.0000 -169.30267 -161.93801 7.36466 2.59810 -162.37129 866.87980
|
|
2680.0000 -168.88000 -160.67895 8.20105 2.69200 -160.77648 915.83623
|
|
2685.0000 -169.80040 -160.40041 9.39999 2.63099 -161.81270 858.24192
|
|
2690.0000 -169.11948 -161.29415 7.82533 2.62281 -161.95159 851.50930
|
|
2695.0000 -169.47843 -160.98807 8.49036 2.67224 -161.11204 923.52255
|
|
2700.0000 -167.82270 -161.50211 6.32060 2.70288 -160.59158 891.78850
|
|
2705.0000 -168.80239 -161.30182 7.50058 2.68103 -160.96271 908.03443
|
|
2710.0000 -169.28170 -160.38677 8.89493 2.70372 -160.57733 926.71394
|
|
2715.0000 -167.61448 -159.26209 8.35239 2.75068 -159.77979 939.77288
|
|
2720.0000 -169.35883 -161.20567 8.15315 2.74356 -159.90061 957.21515
|
|
2725.0000 -169.49588 -162.39508 7.10080 2.65133 -161.46713 878.33543
|
|
2730.0000 -168.58925 -161.88077 6.70848 2.57317 -162.79470 825.67465
|
|
2735.0000 -170.26935 -162.63603 7.63331 2.60501 -162.25399 868.10600
|
|
2740.0000 -170.55855 -162.98292 7.57563 2.59665 -162.39593 890.16838
|
|
2745.0000 -170.92883 -162.86261 8.06622 2.57921 -162.69222 849.17909
|
|
2750.0000 -170.18848 -162.52276 7.66571 2.56744 -162.89203 849.60863
|
|
FREEZING PROCESS: loop number 12 T-loop= 868.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 868.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07810 -1.43376 3.43753
|
|
force_rgl> df(natom) 1.06702 -2.43104 2.86328
|
|
2755.0000 -170.14183 -162.10828 8.03355 2.61720 -162.04685 880.74089
|
|
2760.0000 -170.50526 -163.35889 7.14637 2.62833 -161.85790 921.47398
|
|
2765.0000 -170.17442 -161.82900 8.34542 2.57138 -162.82508 857.85684
|
|
2770.0000 -170.26550 -162.39469 7.87081 2.59806 -162.37203 837.10623
|
|
2775.0000 -169.26209 -161.47641 7.78568 2.63158 -161.80266 864.85395
|
|
2780.0000 -168.02381 -160.74528 7.27853 2.61141 -162.14525 839.62949
|
|
2785.0000 -168.25733 -159.35084 8.90649 2.76318 -159.56737 933.10409
|
|
2790.0000 -168.36957 -160.11097 8.25860 2.72995 -160.13176 939.69868
|
|
2795.0000 -168.51811 -161.59661 6.92150 2.66079 -161.30652 900.84928
|
|
2800.0000 -169.39222 -161.25189 8.14033 2.62037 -161.99309 860.43953
|
|
2805.0000 -170.82674 -163.54729 7.27945 2.57424 -162.77649 844.30002
|
|
2810.0000 -168.18543 -159.85105 8.33439 2.64477 -161.57860 877.54209
|
|
2815.0000 -169.70674 -161.02233 8.68441 2.72175 -160.27106 931.81809
|
|
2820.0000 -169.51861 -161.76340 7.75521 2.61615 -162.06476 865.95615
|
|
2825.0000 -169.38110 -161.17641 8.20469 2.62355 -161.93906 872.99162
|
|
2830.0000 -168.30502 -160.68364 7.62138 2.70498 -160.55587 923.25154
|
|
2835.0000 -170.35074 -163.82116 6.52959 2.55259 -163.14435 804.86874
|
|
2840.0000 -171.34282 -163.40635 7.93647 2.58659 -162.56681 850.97654
|
|
2845.0000 -169.19550 -162.50940 6.68611 2.60261 -162.29473 848.72846
|
|
2850.0000 -168.21722 -161.30720 6.91002 2.68281 -160.93248 901.43259
|
|
2855.0000 -169.92398 -162.27381 7.65017 2.67479 -161.06863 882.87009
|
|
2860.0000 -170.34194 -162.74225 7.59968 2.62898 -161.84672 868.14296
|
|
2865.0000 -170.87940 -162.85620 8.02320 2.58261 -162.63437 836.27554
|
|
2870.0000 -170.82426 -163.95577 6.86848 2.54636 -163.25009 821.14293
|
|
2875.0000 -171.73602 -162.89494 8.84107 2.51910 -163.71313 816.81123
|
|
2880.0000 -169.08602 -161.37294 7.71308 2.64821 -161.52012 897.00802
|
|
2885.0000 -170.05410 -161.69868 8.35542 2.61635 -162.06127 884.12330
|
|
2890.0000 -168.45738 -161.00867 7.44870 2.62215 -161.96289 852.12116
|
|
2895.0000 -169.53393 -161.86914 7.66478 2.62657 -161.88778 864.85098
|
|
2900.0000 -171.23075 -162.85925 8.37150 2.61917 -162.01337 886.45175
|
|
2905.0000 -170.44310 -162.95879 7.48431 2.56015 -163.01587 823.43008
|
|
2910.0000 -171.38533 -162.65610 8.72923 2.61254 -162.12606 871.72318
|
|
2915.0000 -170.39043 -163.56518 6.82525 2.55813 -163.05024 847.52404
|
|
2920.0000 -170.00421 -162.70558 7.29863 2.55625 -163.08209 830.18803
|
|
2925.0000 -169.51618 -160.54478 8.97140 2.64175 -161.62984 888.87311
|
|
2930.0000 -171.41569 -163.93100 7.48470 2.64443 -161.58434 890.77655
|
|
2935.0000 -169.93506 -163.40880 6.52626 2.54095 -163.34204 788.55206
|
|
2940.0000 -171.45510 -163.42117 8.03393 2.55259 -163.14426 817.05438
|
|
2945.0000 -170.57501 -162.34415 8.23086 2.58861 -162.53240 870.11633
|
|
2950.0000 -170.37440 -162.46420 7.91020 2.60486 -162.25648 839.48451
|
|
2955.0000 -170.10222 -161.93788 8.16434 2.64065 -161.64858 895.15957
|
|
2960.0000 -171.34630 -163.20550 8.14080 2.56436 -162.94429 869.71550
|
|
2965.0000 -168.09852 -160.44844 7.65008 2.62127 -161.97776 877.88669
|
|
2970.0000 -169.72173 -160.01186 9.70986 2.76050 -159.61287 934.83696
|
|
2975.0000 -167.96495 -159.00737 8.95758 2.75927 -159.63381 925.66164
|
|
2980.0000 -168.59788 -158.66668 9.93121 2.80996 -158.77289 994.19897
|
|
2985.0000 -170.27426 -162.70759 7.56667 2.69545 -160.71778 921.94309
|
|
2990.0000 -171.08947 -162.72904 8.36043 2.55717 -163.06655 819.50220
|
|
2995.0000 -169.00641 -160.08780 8.91861 2.66907 -161.16595 923.94475
|
|
3000.0000 -169.22524 -161.04038 8.18487 2.70331 -160.58426 916.51799
|
|
FREEZING PROCESS: loop number 13 T-loop= 843.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 843.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.31905 2.37140 0.25830
|
|
force_rgl> df(natom) -0.25106 -1.38009 1.16268
|
|
3005.0000 -168.75953 -161.13239 7.62714 2.72095 -160.28469 922.02857
|
|
3010.0000 -169.46625 -162.68388 6.78238 2.61428 -162.09646 847.76065
|
|
3015.0000 -171.25193 -164.40675 6.84518 2.53077 -163.51493 780.92945
|
|
3020.0000 -172.66928 -166.03837 6.63092 2.46239 -164.67625 766.41309
|
|
3025.0000 -171.46334 -165.39985 6.06349 2.46420 -164.64567 744.07082
|
|
3030.0000 -169.81024 -161.99610 7.81413 2.50574 -163.94007 778.78049
|
|
3035.0000 -169.81107 -161.59051 8.22056 2.59332 -162.45253 868.21224
|
|
3040.0000 -171.13003 -164.25564 6.87439 2.54210 -163.32237 815.92556
|
|
3045.0000 -168.56583 -160.97776 7.58807 2.61585 -162.06975 842.62207
|
|
3050.0000 -171.90265 -163.47824 8.42441 2.60315 -162.28554 859.06077
|
|
3055.0000 -171.07976 -164.06466 7.01509 2.46381 -164.65228 748.89749
|
|
3060.0000 -171.67971 -163.42404 8.25567 2.53118 -163.50784 811.25072
|
|
3065.0000 -169.18574 -161.23658 7.94916 2.57749 -162.72142 874.89510
|
|
3070.0000 -167.15470 -160.10534 7.04936 2.65792 -161.35527 868.99944
|
|
3075.0000 -170.23807 -163.05091 7.18716 2.64284 -161.61132 882.93527
|
|
3080.0000 -171.20047 -163.40702 7.79344 2.49102 -164.19001 752.50384
|
|
3085.0000 -170.20352 -163.49418 6.70933 2.54875 -163.20952 828.34107
|
|
3090.0000 -169.14168 -161.46941 7.67227 2.59535 -162.41806 829.02779
|
|
3095.0000 -169.54871 -161.24217 8.30654 2.65589 -161.38968 866.59375
|
|
3100.0000 -168.74997 -159.96803 8.78194 2.64290 -161.61037 860.80076
|
|
3105.0000 -168.50272 -161.14181 7.36091 2.70171 -160.61145 886.80471
|
|
3110.0000 -171.40457 -164.24781 7.15677 2.56971 -162.85351 839.00325
|
|
3115.0000 -171.61361 -164.13137 7.48224 2.45999 -164.71705 752.95922
|
|
3120.0000 -170.65502 -162.76101 7.89401 2.50157 -164.01077 791.57339
|
|
3125.0000 -170.28244 -162.97398 7.30846 2.58749 -162.55149 825.23737
|
|
3130.0000 -170.64470 -162.55558 8.08912 2.57302 -162.79723 824.60335
|
|
3135.0000 -170.83815 -163.17859 7.65956 2.58609 -162.57529 851.19870
|
|
3140.0000 -169.82527 -162.90509 6.92018 2.51538 -163.77637 781.89938
|
|
3145.0000 -170.05550 -162.16383 7.89167 2.58662 -162.56627 840.94294
|
|
3150.0000 -169.51738 -162.39611 7.12127 2.65802 -161.35363 872.86243
|
|
3155.0000 -169.68366 -162.72242 6.96123 2.60770 -162.20829 866.13341
|
|
3160.0000 -168.94023 -160.61292 8.32731 2.62487 -161.91656 842.02630
|
|
3165.0000 -170.06682 -163.20936 6.85746 2.64216 -161.62293 914.04297
|
|
3170.0000 -170.64715 -162.39879 8.24837 2.57406 -162.77956 834.66065
|
|
3175.0000 -169.17888 -161.31628 7.86261 2.64673 -161.54538 893.90298
|
|
3180.0000 -170.02445 -162.04161 7.98284 2.64737 -161.53446 869.73879
|
|
3185.0000 -169.92898 -161.69587 8.23311 2.65692 -161.37215 861.66451
|
|
3190.0000 -171.68499 -163.86882 7.81617 2.59439 -162.43429 876.64651
|
|
3195.0000 -168.92012 -162.00934 6.91078 2.55541 -163.09641 823.39166
|
|
3200.0000 -171.45171 -163.58582 7.86589 2.57852 -162.70382 856.95730
|
|
3205.0000 -170.41557 -161.57763 8.83794 2.54500 -163.27312 808.58989
|
|
3210.0000 -170.82611 -162.45686 8.36925 2.64161 -161.63225 894.50447
|
|
3215.0000 -171.03636 -163.33629 7.70007 2.54967 -163.19390 836.85993
|
|
3220.0000 -170.46911 -161.49144 8.97767 2.58008 -162.67741 854.05041
|
|
3225.0000 -169.96379 -163.74602 6.21777 2.60311 -162.28626 832.10752
|
|
3230.0000 -171.48695 -162.88458 8.60237 2.55421 -163.11681 807.55434
|
|
3235.0000 -169.67253 -162.41407 7.25847 2.65036 -161.48360 866.61676
|
|
3240.0000 -170.34963 -162.14498 8.20465 2.62807 -161.86226 855.73168
|
|
3245.0000 -171.14318 -163.26861 7.87457 2.56076 -163.00548 843.05458
|
|
3250.0000 -170.08440 -163.59019 6.49422 2.50897 -163.88517 790.85997
|
|
FREEZING PROCESS: loop number 14 T-loop= 818.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 818.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.05670 -2.23339 -2.11001
|
|
force_rgl> df(natom) 2.00136 2.62579 -2.61254
|
|
3255.0000 -170.67210 -163.65017 7.02192 2.55340 -163.13044 830.87236
|
|
3260.0000 -170.10837 -162.23896 7.86941 2.53355 -163.46772 808.12612
|
|
3265.0000 -169.61201 -163.36654 6.24547 2.55779 -163.05594 817.62273
|
|
3270.0000 -169.76527 -163.64503 6.12024 2.55477 -163.10726 827.26469
|
|
3275.0000 -170.84413 -164.18728 6.65686 2.53715 -163.40650 778.64411
|
|
3280.0000 -172.64335 -166.56725 6.07610 2.44729 -164.93273 729.83776
|
|
3285.0000 -171.56818 -164.34987 7.21831 2.39608 -165.80259 697.20385
|
|
3290.0000 -171.78527 -165.35936 6.42591 2.45975 -164.72110 770.14778
|
|
3295.0000 -172.72703 -166.29365 6.43339 2.40750 -165.60860 741.48229
|
|
3300.0000 -171.51863 -164.67831 6.84033 2.43387 -165.16066 755.84124
|
|
3305.0000 -171.34530 -164.31432 7.03099 2.44739 -164.93112 761.83137
|
|
3310.0000 -171.10436 -164.49902 6.60535 2.47686 -164.43060 776.18985
|
|
3315.0000 -171.01323 -163.01119 8.00204 2.52375 -163.63417 797.91332
|
|
3320.0000 -170.27700 -162.74099 7.53601 2.56020 -163.01503 823.19665
|
|
3325.0000 -171.23057 -163.53861 7.69196 2.55707 -163.06811 828.37743
|
|
3330.0000 -170.30761 -163.29066 7.01696 2.51155 -163.84128 808.98154
|
|
3335.0000 -170.24285 -164.10593 6.13692 2.53630 -163.42102 775.82568
|
|
3340.0000 -171.29293 -163.85482 7.43811 2.47382 -164.48220 742.25291
|
|
3345.0000 -171.99704 -164.41836 7.57867 2.49914 -164.05210 800.31457
|
|
3350.0000 -171.39796 -163.91174 7.48622 2.50833 -163.89601 810.27884
|
|
3355.0000 -171.36880 -164.69344 6.67536 2.45889 -164.73569 766.36619
|
|
3360.0000 -171.27064 -163.92043 7.35021 2.48193 -164.34444 759.49502
|
|
3365.0000 -170.55063 -164.36680 6.18382 2.45276 -164.83989 729.62091
|
|
3370.0000 -171.06610 -163.69490 7.37119 2.45869 -164.73917 748.49972
|
|
3375.0000 -169.79248 -161.37349 8.41899 2.54983 -163.19111 809.46529
|
|
3380.0000 -171.63182 -163.76928 7.86254 2.54570 -163.26124 823.94024
|
|
3385.0000 -170.77039 -162.35325 8.41715 2.54541 -163.26624 817.63197
|
|
3390.0000 -170.41184 -163.86753 6.54431 2.52634 -163.59011 807.46069
|
|
3395.0000 -171.42188 -164.20827 7.21361 2.49811 -164.06970 777.41902
|
|
3400.0000 -170.56626 -163.75332 6.81294 2.52547 -163.60495 816.03711
|
|
3405.0000 -171.31070 -164.39317 6.91753 2.48355 -164.31691 793.54070
|
|
3410.0000 -170.62381 -163.11629 7.50752 2.52503 -163.61240 804.87577
|
|
3415.0000 -170.45618 -162.02948 8.42670 2.55017 -163.18537 822.10598
|
|
3420.0000 -171.30800 -164.12477 7.18323 2.54737 -163.23298 799.75515
|
|
3425.0000 -170.25499 -163.15800 7.09698 2.57821 -162.70916 845.26151
|
|
3430.0000 -172.25347 -164.90106 7.35241 2.48685 -164.26095 772.19490
|
|
3435.0000 -170.97879 -164.51644 6.46234 2.45084 -164.87258 729.54329
|
|
3440.0000 -171.99030 -164.39914 7.59116 2.46547 -164.62405 772.38689
|
|
3445.0000 -172.61039 -165.44284 7.16755 2.41601 -165.46412 758.30623
|
|
3450.0000 -172.00029 -164.45953 7.54077 2.48031 -164.37199 792.47728
|
|
3455.0000 -171.51041 -163.87258 7.63783 2.47460 -164.46888 769.57733
|
|
3460.0000 -172.01099 -165.32670 6.68429 2.42450 -165.31990 745.04834
|
|
3465.0000 -172.40327 -165.48648 6.91679 2.43393 -165.15972 756.65430
|
|
3470.0000 -170.44978 -163.24343 7.20635 2.50267 -163.99211 787.24713
|
|
3475.0000 -170.81997 -164.10458 6.71540 2.49636 -164.09941 794.05026
|
|
3480.0000 -171.88054 -165.90315 5.97738 2.41495 -165.48205 723.85858
|
|
3485.0000 -170.91395 -163.18420 7.72976 2.47752 -164.41927 772.29554
|
|
3490.0000 -171.78392 -164.87553 6.90839 2.52601 -163.59578 828.62298
|
|
3495.0000 -171.45432 -164.37677 7.07755 2.51417 -163.79681 798.92756
|
|
3500.0000 -170.38531 -162.89930 7.48601 2.56997 -162.84908 797.74194
|
|
FREEZING PROCESS: loop number 15 T-loop= 793.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 793.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.88977 -0.80742 3.09559
|
|
force_rgl> df(natom) -2.35887 -1.46231 0.95610
|
|
3505.0000 -170.45512 -163.25385 7.20127 2.55156 -163.16171 796.40702
|
|
3510.0000 -170.55856 -163.58476 6.97380 2.54898 -163.20552 808.04488
|
|
3515.0000 -170.71606 -163.25405 7.46201 2.53202 -163.49364 806.42267
|
|
3520.0000 -170.93945 -164.18667 6.75278 2.53036 -163.52181 814.81202
|
|
3525.0000 -172.74568 -165.59847 7.14721 2.47866 -164.39995 767.28236
|
|
3530.0000 -173.02958 -164.37854 8.65104 2.43350 -165.16706 744.56518
|
|
3535.0000 -170.11658 -162.67702 7.43956 2.50736 -163.91245 789.71170
|
|
3540.0000 -171.41565 -165.07580 6.33985 2.49398 -164.13972 785.64558
|
|
3545.0000 -172.34865 -165.11157 7.23708 2.48434 -164.30350 787.90680
|
|
3550.0000 -172.50816 -165.80112 6.70703 2.42687 -165.27966 719.49198
|
|
3555.0000 -171.68948 -166.21221 5.47727 2.39236 -165.86581 689.69609
|
|
3560.0000 -172.34368 -166.18820 6.15548 2.40593 -165.63538 698.03938
|
|
3565.0000 -172.05937 -165.71465 6.34472 2.43325 -165.17122 751.24152
|
|
3570.0000 -172.88685 -165.15065 7.73620 2.39942 -165.74586 726.87209
|
|
3575.0000 -171.78408 -165.03678 6.74730 2.44518 -164.96872 758.58735
|
|
3580.0000 -172.74353 -166.64749 6.09603 2.45332 -164.83040 749.37560
|
|
3585.0000 -172.27242 -165.90793 6.36448 2.35743 -166.45903 692.88661
|
|
3590.0000 -171.61907 -163.88665 7.73242 2.43083 -165.21238 751.01687
|
|
3595.0000 -170.14056 -164.05675 6.08382 2.47103 -164.52953 777.16345
|
|
3600.0000 -171.51995 -163.93965 7.58030 2.47513 -164.45986 774.61755
|
|
3605.0000 -171.06446 -164.57650 6.48796 2.51616 -163.76311 822.47821
|
|
3610.0000 -171.88649 -165.45910 6.42739 2.44479 -164.97526 748.51172
|
|
3615.0000 -171.09315 -164.61123 6.48192 2.41450 -165.48972 720.77711
|
|
3620.0000 -172.26948 -164.86121 7.40827 2.44740 -164.93092 721.72736
|
|
3625.0000 -171.96384 -164.27308 7.69076 2.48210 -164.34155 767.05112
|
|
3630.0000 -171.70280 -163.53555 8.16725 2.50504 -163.95185 782.88921
|
|
3635.0000 -170.50910 -164.88098 5.62812 2.47648 -164.43695 762.13232
|
|
3640.0000 -172.21801 -165.96261 6.25540 2.43212 -165.19039 720.66136
|
|
3645.0000 -172.03120 -165.03770 6.99349 2.40214 -165.69973 708.78270
|
|
3650.0000 -172.31325 -163.88903 8.42422 2.48040 -164.37039 770.76501
|
|
3655.0000 -172.62411 -165.42332 7.20079 2.46453 -164.64003 767.55582
|
|
3660.0000 -170.97941 -163.52785 7.45156 2.50854 -163.89245 804.21834
|
|
3665.0000 -167.64849 -160.81251 6.83598 2.64402 -161.59130 868.36914
|
|
3670.0000 -169.66348 -162.69881 6.96468 2.61740 -162.04349 840.35997
|
|
3675.0000 -168.86759 -162.36541 6.50218 2.59243 -162.46758 834.60450
|
|
3680.0000 -168.62929 -161.48078 7.14851 2.63874 -161.68097 872.75430
|
|
3685.0000 -169.80847 -163.53399 6.27449 2.60042 -162.33187 842.53224
|
|
3690.0000 -171.74276 -165.41949 6.32327 2.48728 -164.25356 769.47662
|
|
3695.0000 -172.54930 -165.20039 7.34892 2.39463 -165.82718 713.55353
|
|
3700.0000 -171.91886 -164.71476 7.20410 2.46800 -164.58098 816.21079
|
|
3705.0000 -169.99499 -162.27935 7.71563 2.51901 -163.71459 800.90068
|
|
3710.0000 -170.32719 -164.27992 6.04727 2.59608 -162.40564 839.13640
|
|
3715.0000 -171.15995 -164.22889 6.93106 2.50285 -163.98916 788.22097
|
|
3720.0000 -173.19020 -165.75213 7.43806 2.42446 -165.32052 743.28404
|
|
3725.0000 -172.95447 -165.56608 7.38840 2.41094 -165.55016 736.77834
|
|
3730.0000 -171.39664 -163.70650 7.69014 2.47346 -164.48833 782.05660
|
|
3735.0000 -172.30591 -164.43269 7.87322 2.50433 -163.96404 817.52884
|
|
3740.0000 -172.45307 -165.16915 7.28392 2.46244 -164.67548 768.90086
|
|
3745.0000 -170.33748 -163.41533 6.92215 2.53863 -163.38146 809.54827
|
|
3750.0000 -170.83332 -163.27600 7.55732 2.57647 -162.73875 869.39690
|
|
FREEZING PROCESS: loop number 16 T-loop= 768.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 768.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20757 -1.11773 -1.36532
|
|
force_rgl> df(natom) -2.87154 0.76217 -2.80156
|
|
3755.0000 -171.51230 -164.84378 6.66853 2.47777 -164.41504 772.67700
|
|
3760.0000 -169.81676 -163.47823 6.33853 2.49052 -164.19854 779.28319
|
|
3765.0000 -170.85158 -163.77349 7.07810 2.51950 -163.70638 810.70839
|
|
3770.0000 -170.38257 -163.15241 7.23016 2.53655 -163.41669 825.43766
|
|
3775.0000 -171.17054 -163.71202 7.45852 2.55628 -163.08157 844.93233
|
|
3780.0000 -170.32205 -162.61970 7.70235 2.49756 -164.07900 792.16568
|
|
3785.0000 -172.93145 -167.03813 5.89332 2.41595 -165.46519 730.06486
|
|
3790.0000 -172.83084 -165.80719 7.02365 2.34208 -166.71985 687.76935
|
|
3795.0000 -172.68096 -166.07929 6.60167 2.44255 -165.01333 738.46562
|
|
3800.0000 -171.71904 -164.20818 7.51087 2.45434 -164.81305 750.78358
|
|
3805.0000 -172.23996 -165.08321 7.15676 2.50143 -164.01316 794.03696
|
|
3810.0000 -170.93528 -164.60054 6.33474 2.45672 -164.77255 779.53603
|
|
3815.0000 -171.59685 -163.82475 7.77210 2.47389 -164.48104 772.34083
|
|
3820.0000 -172.79477 -166.36856 6.42621 2.47512 -164.46012 772.71532
|
|
3825.0000 -171.75946 -164.52765 7.23180 2.42882 -165.24656 738.00823
|
|
3830.0000 -171.14836 -163.05090 8.09746 2.50653 -163.92665 767.35371
|
|
3835.0000 -169.92836 -163.30037 6.62799 2.53879 -163.37874 783.50729
|
|
3840.0000 -172.55031 -166.11975 6.43057 2.49783 -164.07434 767.47402
|
|
3845.0000 -173.04342 -167.15277 5.89065 2.33275 -166.87820 677.63638
|
|
3850.0000 -171.49594 -165.42777 6.06817 2.37507 -166.15952 705.90169
|
|
3855.0000 -172.37483 -165.32350 7.05133 2.40977 -165.57006 721.30384
|
|
3860.0000 -171.91326 -164.20239 7.71087 2.44938 -164.89727 761.30407
|
|
3865.0000 -171.12697 -164.72345 6.40351 2.47441 -164.47215 766.11286
|
|
3870.0000 -172.20801 -165.15160 7.05641 2.51817 -163.72883 789.18496
|
|
3875.0000 -172.58982 -165.54572 7.04410 2.39694 -165.78797 711.26901
|
|
3880.0000 -171.94165 -164.24588 7.69576 2.46338 -164.65945 789.02664
|
|
3885.0000 -171.19485 -163.89475 7.30010 2.50578 -163.93937 809.03546
|
|
3890.0000 -169.76890 -163.21337 6.55553 2.51962 -163.70432 806.62300
|
|
3895.0000 -171.91486 -165.06708 6.84778 2.46804 -164.58034 758.18538
|
|
3900.0000 -169.87106 -161.96243 7.90863 2.46521 -164.62841 741.98623
|
|
3905.0000 -171.95216 -163.99475 7.95740 2.57053 -162.83949 854.33349
|
|
3910.0000 -171.36304 -164.31342 7.04962 2.48203 -164.34267 801.36013
|
|
3915.0000 -172.74162 -165.12617 7.61546 2.39968 -165.74152 715.99918
|
|
3920.0000 -171.76401 -165.51787 6.24614 2.43888 -165.07567 741.39393
|
|
3925.0000 -171.81666 -165.11555 6.70111 2.41836 -165.42413 726.12664
|
|
3930.0000 -171.72960 -165.25252 6.47709 2.42918 -165.24045 743.35130
|
|
3935.0000 -169.49306 -163.77585 5.71721 2.49895 -164.05540 795.26349
|
|
3940.0000 -170.61399 -163.48043 7.13356 2.55245 -163.14667 800.59742
|
|
3945.0000 -171.31791 -163.46319 7.85472 2.54236 -163.31800 807.28958
|
|
3950.0000 -172.25876 -164.72152 7.53724 2.51625 -163.76154 802.63155
|
|
3955.0000 -172.17667 -165.83014 6.34653 2.39293 -165.85606 705.05819
|
|
3960.0000 -171.68314 -164.89594 6.78720 2.36645 -166.30581 693.52733
|
|
3965.0000 -169.52722 -163.19445 6.33278 2.47834 -164.40541 787.30033
|
|
3970.0000 -170.34897 -163.70818 6.64079 2.54731 -163.23394 823.15454
|
|
3975.0000 -171.56250 -164.81574 6.74676 2.51357 -163.80697 821.22036
|
|
3980.0000 -173.45715 -165.59898 7.85817 2.39183 -165.87473 734.20153
|
|
3985.0000 -171.47048 -165.62014 5.85034 2.38934 -165.91714 719.76135
|
|
3990.0000 -171.87681 -164.18458 7.69223 2.44604 -164.95409 734.68148
|
|
3995.0000 -170.71562 -163.44935 7.26627 2.55122 -163.16747 820.84505
|
|
4000.0000 -170.14755 -162.56832 7.57923 2.56908 -162.86425 825.49552
|
|
FREEZING PROCESS: loop number 17 T-loop= 743.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 743.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.00378 -0.37072 0.17984
|
|
force_rgl> df(natom) -0.86484 -1.21216 1.02804
|
|
4005.0000 -172.81037 -166.71508 6.09528 2.46120 -164.69660 778.48612
|
|
4010.0000 -172.19621 -165.52631 6.66991 2.40332 -165.67968 745.10864
|
|
4015.0000 -172.13762 -165.82103 6.31659 2.41365 -165.50423 755.30791
|
|
4020.0000 -172.17606 -164.83912 7.33694 2.41345 -165.50750 724.41456
|
|
4025.0000 -173.86459 -166.59115 7.27344 2.43118 -165.20645 734.15556
|
|
4030.0000 -172.57787 -164.61375 7.96412 2.39052 -165.89697 701.35331
|
|
4035.0000 -171.87713 -164.46216 7.41497 2.46399 -164.64916 802.79004
|
|
4040.0000 -172.43206 -166.50408 5.92798 2.42275 -165.34962 733.96229
|
|
4045.0000 -173.50496 -167.54759 5.95737 2.25359 -168.22276 628.97732
|
|
4050.0000 -172.51087 -165.86801 6.64286 2.35227 -166.54679 702.61397
|
|
4055.0000 -171.32040 -164.88656 6.43385 2.39156 -165.87929 710.19254
|
|
4060.0000 -171.63758 -164.30484 7.33274 2.43163 -165.19873 723.81206
|
|
4065.0000 -171.56833 -165.50302 6.06531 2.43769 -165.09591 724.92838
|
|
4070.0000 -171.05714 -164.79781 6.25934 2.39732 -165.78152 728.75647
|
|
4075.0000 -172.52531 -165.80914 6.71617 2.40503 -165.65052 743.07652
|
|
4080.0000 -172.21795 -164.88475 7.33320 2.42183 -165.36522 740.24635
|
|
4085.0000 -173.48317 -166.81724 6.66593 2.36226 -166.37707 703.94072
|
|
4090.0000 -172.59886 -166.40996 6.18890 2.33040 -166.91814 659.39926
|
|
4095.0000 -171.04320 -163.87718 7.16602 2.40233 -165.69644 727.77931
|
|
4100.0000 -173.10247 -165.39476 7.70771 2.46669 -164.60325 774.11331
|
|
4105.0000 -171.85233 -165.26471 6.58762 2.45835 -164.74497 779.70130
|
|
4110.0000 -171.31207 -163.92899 7.38307 2.46219 -164.67965 794.02301
|
|
4115.0000 -171.63201 -165.35318 6.27883 2.50293 -163.98777 810.95737
|
|
4120.0000 -173.23528 -166.87299 6.36229 2.38209 -166.04015 725.60498
|
|
4125.0000 -171.04738 -163.77064 7.27674 2.42093 -165.38045 704.40210
|
|
4130.0000 -171.50810 -164.30801 7.20009 2.51979 -163.70131 824.37444
|
|
4135.0000 -171.34994 -165.10900 6.24094 2.43260 -165.18239 731.43648
|
|
4140.0000 -170.96367 -163.85227 7.11140 2.49379 -164.14294 809.81196
|
|
4145.0000 -171.02054 -163.59909 7.42146 2.51669 -163.75399 785.18026
|
|
4150.0000 -171.25398 -163.44946 7.80452 2.56656 -162.90700 855.48268
|
|
4155.0000 -171.00880 -163.52686 7.48194 2.50171 -164.00852 795.14209
|
|
4160.0000 -170.85240 -163.83253 7.01988 2.51468 -163.78824 792.08910
|
|
4165.0000 -171.65809 -164.76167 6.89643 2.51157 -163.84098 784.33574
|
|
4170.0000 -170.94213 -164.53425 6.40788 2.47974 -164.38168 743.69557
|
|
4175.0000 -171.30551 -164.32073 6.98477 2.45254 -164.84368 767.90968
|
|
4180.0000 -171.90084 -165.38874 6.51210 2.43426 -165.15408 727.66846
|
|
4185.0000 -172.82016 -166.33202 6.48814 2.42223 -165.35852 717.20157
|
|
4190.0000 -172.47792 -164.93794 7.53997 2.39560 -165.81072 740.04279
|
|
4195.0000 -171.69865 -165.83698 5.86167 2.45183 -164.85568 772.91945
|
|
4200.0000 -171.42935 -165.16805 6.26129 2.43587 -165.12677 736.74601
|
|
4205.0000 -173.06878 -165.55005 7.51872 2.43997 -165.05715 742.35224
|
|
4210.0000 -173.20900 -166.92263 6.28638 2.37750 -166.11813 718.38863
|
|
4215.0000 -172.66506 -166.34380 6.32127 2.38014 -166.07326 688.00819
|
|
4220.0000 -170.12797 -165.09985 5.02812 2.39626 -165.79951 703.55336
|
|
4225.0000 -171.01524 -163.63687 7.37837 2.46555 -164.62258 750.70894
|
|
4230.0000 -171.57629 -165.43602 6.14027 2.48365 -164.31522 751.96453
|
|
4235.0000 -169.64651 -164.19545 5.45106 2.47321 -164.49260 719.04742
|
|
4240.0000 -172.84487 -165.67304 7.17183 2.43266 -165.18132 727.10028
|
|
4245.0000 -172.73750 -166.44561 6.29189 2.41594 -165.46524 755.32637
|
|
4250.0000 -171.96196 -164.78716 7.17480 2.40235 -165.69612 734.80632
|
|
FREEZING PROCESS: loop number 18 T-loop= 718.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 718.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.27303 -0.36892 -0.87056
|
|
force_rgl> df(natom) 1.70520 0.69733 -1.65349
|
|
4255.0000 -171.24187 -165.13427 6.10760 2.46413 -164.64674 773.77960
|
|
4260.0000 -173.78262 -166.52206 7.26056 2.39187 -165.87418 715.55403
|
|
4265.0000 -172.27991 -165.90878 6.37112 2.37165 -166.21755 694.87498
|
|
4270.0000 -171.88898 -166.34914 5.53985 2.38544 -165.98337 695.37201
|
|
4275.0000 -171.51415 -164.88034 6.63381 2.39219 -165.86871 715.38700
|
|
4280.0000 -172.06779 -163.80322 8.26457 2.48190 -164.34492 748.35187
|
|
4285.0000 -172.61018 -165.56181 7.04837 2.47476 -164.46627 791.60463
|
|
4290.0000 -172.46964 -165.01771 7.45192 2.43374 -165.16293 731.11469
|
|
4295.0000 -172.99926 -166.86748 6.13178 2.39284 -165.85761 733.45059
|
|
4300.0000 -173.24769 -168.06462 5.18307 2.29946 -167.44367 657.83099
|
|
4305.0000 -171.23354 -164.61133 6.62220 2.39714 -165.78462 733.62056
|
|
4310.0000 -170.54979 -164.30789 6.24190 2.44161 -165.02935 752.37662
|
|
4315.0000 -171.70603 -164.97776 6.72827 2.44034 -165.05091 744.76768
|
|
4320.0000 -173.45268 -166.51768 6.93500 2.40751 -165.60850 704.03952
|
|
4325.0000 -172.95383 -167.70660 5.24723 2.35118 -166.56525 682.31235
|
|
4330.0000 -172.65660 -166.01532 6.64128 2.35265 -166.54019 691.21666
|
|
4335.0000 -172.28508 -166.44770 5.83737 2.33239 -166.88444 680.55103
|
|
4340.0000 -172.22601 -165.74406 6.48195 2.35965 -166.42128 702.57540
|
|
4345.0000 -172.54454 -166.54245 6.00209 2.38411 -166.00591 737.86869
|
|
4350.0000 -173.32799 -166.49608 6.83190 2.33256 -166.88141 704.15715
|
|
4355.0000 -172.05500 -165.98375 6.07125 2.39720 -165.78361 723.85335
|
|
4360.0000 -173.74738 -167.47082 6.27656 2.36631 -166.30832 711.50847
|
|
4365.0000 -174.25969 -168.68243 5.57726 2.28362 -167.71278 653.14901
|
|
4370.0000 -174.68896 -168.69882 5.99015 2.21273 -168.91682 594.41586
|
|
4375.0000 -171.87878 -165.41464 6.46413 2.34237 -166.71478 685.13699
|
|
4380.0000 -171.25127 -164.24193 7.00934 2.44804 -164.92011 767.07436
|
|
4385.0000 -171.07449 -165.98094 5.09354 2.40788 -165.60210 708.33820
|
|
4390.0000 -173.38800 -166.76359 6.62441 2.32541 -167.00298 652.34617
|
|
4395.0000 -172.69217 -166.62544 6.06673 2.32476 -167.01400 680.07939
|
|
4400.0000 -174.04560 -167.23008 6.81552 2.33013 -166.92277 668.65746
|
|
4405.0000 -174.88576 -167.93208 6.95368 2.30336 -167.37745 674.74234
|
|
4410.0000 -171.36795 -166.03050 5.33745 2.29660 -167.49222 647.75715
|
|
4415.0000 -172.33000 -166.57355 5.75645 2.37628 -166.13889 700.45360
|
|
4420.0000 -173.79568 -167.22478 6.57090 2.33584 -166.82569 678.97308
|
|
4425.0000 -172.54529 -166.51881 6.02648 2.31816 -167.12605 646.61854
|
|
4430.0000 -172.54608 -165.66195 6.88414 2.35639 -166.47681 681.80555
|
|
4435.0000 -172.93382 -166.72451 6.20931 2.36566 -166.31935 684.50737
|
|
4440.0000 -171.81206 -164.27515 7.53691 2.38972 -165.91055 694.24872
|
|
4445.0000 -172.62599 -165.59741 7.02858 2.43359 -165.16551 760.10325
|
|
4450.0000 -172.27111 -166.45332 5.81779 2.39608 -165.80252 701.94433
|
|
4455.0000 -172.37343 -166.29125 6.08218 2.36480 -166.33382 677.03131
|
|
4460.0000 -171.89553 -165.23512 6.66042 2.40593 -165.63533 694.68006
|
|
4465.0000 -171.50432 -165.09432 6.41000 2.44457 -164.97908 715.78789
|
|
4470.0000 -173.42699 -166.05544 7.37155 2.42736 -165.27139 718.56444
|
|
4475.0000 -171.30314 -165.79992 5.50323 2.41806 -165.42925 754.08719
|
|
4480.0000 -171.44745 -165.44090 6.00655 2.43379 -165.16212 744.69356
|
|
4485.0000 -171.63199 -165.84143 5.79056 2.40855 -165.59081 696.88450
|
|
4490.0000 -172.64042 -166.99954 5.64087 2.39187 -165.87405 683.10873
|
|
4495.0000 -172.83522 -166.63189 6.20333 2.36226 -166.37711 682.25041
|
|
4500.0000 -172.90072 -165.93499 6.96573 2.36820 -166.27609 688.90628
|
|
FREEZING PROCESS: loop number 19 T-loop= 693.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 693.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.19276 -0.75844 1.43042
|
|
force_rgl> df(natom) -0.65668 -1.31776 0.42505
|
|
4505.0000 -173.79065 -167.24320 6.54746 2.35721 -166.46288 694.51197
|
|
4510.0000 -172.71961 -166.99381 5.72581 2.30792 -167.30007 652.48016
|
|
4515.0000 -171.69873 -166.46439 5.23434 2.32646 -166.98515 672.30454
|
|
4520.0000 -173.12237 -168.08292 5.03945 2.30040 -167.42774 643.97159
|
|
4525.0000 -172.19253 -165.47960 6.71294 2.32768 -166.96430 680.28614
|
|
4530.0000 -171.62930 -164.98143 6.64786 2.40659 -165.62417 710.40667
|
|
4535.0000 -172.31967 -165.08936 7.23031 2.42799 -165.26057 733.14883
|
|
4540.0000 -170.30291 -163.87902 6.42389 2.45313 -164.83363 752.58173
|
|
4545.0000 -171.41207 -164.90903 6.50304 2.48543 -164.28493 748.25076
|
|
4550.0000 -171.47806 -165.25685 6.22121 2.42392 -165.32980 722.14448
|
|
4555.0000 -173.29534 -166.85465 6.44069 2.36724 -166.29248 714.26182
|
|
4560.0000 -173.21044 -166.54059 6.66984 2.31133 -167.24211 647.83121
|
|
4565.0000 -172.11094 -164.67205 7.43888 2.41432 -165.49286 697.39105
|
|
4570.0000 -171.83573 -163.38110 8.45463 2.50925 -163.88036 798.75785
|
|
4575.0000 -171.03607 -165.74159 5.29448 2.45379 -164.82232 746.81766
|
|
4580.0000 -172.00862 -165.86638 6.14223 2.41868 -165.41869 711.01636
|
|
4585.0000 -171.22121 -164.34607 6.87514 2.39407 -165.83666 702.68932
|
|
4590.0000 -172.08590 -165.88006 6.20583 2.45000 -164.88683 712.76850
|
|
4595.0000 -172.67189 -164.70441 7.96748 2.41274 -165.51956 698.94678
|
|
4600.0000 -172.37399 -165.60679 6.76720 2.42800 -165.26041 736.91586
|
|
4605.0000 -172.82475 -166.36889 6.45587 2.35332 -166.52880 687.83387
|
|
4610.0000 -172.96683 -165.39220 7.57462 2.37798 -166.10996 695.03316
|
|
4615.0000 -173.40319 -166.69755 6.70565 2.34721 -166.63268 690.69942
|
|
4620.0000 -173.97226 -167.65504 6.31723 2.32207 -167.05968 673.22761
|
|
4625.0000 -173.28405 -166.11493 7.16913 2.33327 -166.86939 667.64307
|
|
4630.0000 -172.74551 -166.52123 6.22428 2.33316 -166.87136 671.28368
|
|
4635.0000 -171.78730 -165.11028 6.67702 2.43001 -165.22633 732.33202
|
|
4640.0000 -172.07413 -166.47019 5.60394 2.37858 -166.09984 695.58703
|
|
4645.0000 -171.48668 -165.89413 5.59255 2.37143 -166.22134 697.74718
|
|
4650.0000 -173.03074 -167.20802 5.82272 2.32592 -166.99419 685.52311
|
|
4655.0000 -172.83099 -166.70707 6.12393 2.34799 -166.61935 689.57841
|
|
4660.0000 -173.00161 -167.06431 5.93730 2.33440 -166.85025 688.52040
|
|
4665.0000 -171.99373 -165.90491 6.08881 2.34524 -166.66604 687.59090
|
|
4670.0000 -173.23384 -166.55656 6.67728 2.38900 -165.92283 712.32439
|
|
4675.0000 -173.55998 -167.94121 5.61878 2.30780 -167.30211 646.12827
|
|
4680.0000 -173.41664 -167.64781 5.76883 2.30950 -167.27318 667.33825
|
|
4685.0000 -173.02765 -167.01257 6.01509 2.32121 -167.07419 664.80661
|
|
4690.0000 -172.93613 -167.19761 5.73852 2.28438 -167.69984 649.09014
|
|
4695.0000 -172.99468 -166.67027 6.32441 2.35026 -166.58080 696.92056
|
|
4700.0000 -171.69108 -165.68456 6.00651 2.39990 -165.73768 701.69801
|
|
4705.0000 -173.57025 -167.18255 6.38770 2.36838 -166.27315 706.83808
|
|
4710.0000 -172.61719 -167.21518 5.40200 2.31415 -167.19423 659.20860
|
|
4715.0000 -171.89045 -164.97040 6.92005 2.36054 -166.40630 700.30461
|
|
4720.0000 -172.31976 -166.10618 6.21359 2.38424 -166.00373 688.94243
|
|
4725.0000 -172.26495 -165.39042 6.87453 2.38242 -166.03457 706.67365
|
|
4730.0000 -171.77348 -165.28591 6.48757 2.41998 -165.39659 713.80812
|
|
4735.0000 -171.80076 -164.75471 7.04605 2.44696 -164.93832 735.69661
|
|
4740.0000 -172.34861 -166.75367 5.59495 2.37928 -166.08798 688.40479
|
|
4745.0000 -172.08346 -165.59684 6.48662 2.36503 -166.33002 695.05023
|
|
4750.0000 -172.64970 -166.32799 6.32172 2.34849 -166.61090 658.70856
|
|
FREEZING PROCESS: loop number 20 T-loop= 668.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 668.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.11119 0.14355 1.95931
|
|
force_rgl> df(natom) -0.28058 0.45495 -0.49403
|
|
4755.0000 -174.14479 -167.26019 6.88460 2.32732 -166.97046 687.23320
|
|
4760.0000 -172.66051 -166.98542 5.67509 2.32626 -166.98851 651.30232
|
|
4765.0000 -172.32903 -166.89202 5.43701 2.32052 -167.08605 662.10903
|
|
4770.0000 -172.22358 -167.46044 4.76314 2.34213 -166.71897 688.22362
|
|
4775.0000 -172.61978 -165.89807 6.72171 2.30221 -167.39700 643.69376
|
|
4780.0000 -173.81642 -167.58555 6.23087 2.34903 -166.60179 677.14922
|
|
4785.0000 -173.58376 -167.46976 6.11400 2.28641 -167.66537 652.23406
|
|
4790.0000 -173.14427 -167.94651 5.19776 2.27524 -167.85506 616.64447
|
|
4795.0000 -173.35974 -168.97423 4.38551 2.22726 -168.67001 586.84493
|
|
4800.0000 -172.33473 -166.44645 5.88827 2.26223 -168.07598 591.33157
|
|
4805.0000 -173.77106 -167.74355 6.02751 2.31477 -167.18358 669.75489
|
|
4810.0000 -172.75959 -167.65089 5.10870 2.29382 -167.53945 645.33627
|
|
4815.0000 -174.32681 -168.39691 5.92990 2.28892 -167.62268 627.87956
|
|
4820.0000 -173.81193 -168.22942 5.58251 2.28038 -167.76773 624.77497
|
|
4825.0000 -174.31310 -168.26189 6.05121 2.23146 -168.59861 604.29370
|
|
4830.0000 -173.13786 -167.88130 5.25656 2.24383 -168.38857 617.50782
|
|
4835.0000 -171.47194 -165.48229 5.98964 2.36772 -166.28433 696.93857
|
|
4840.0000 -173.56266 -168.11681 5.44585 2.29277 -167.55725 619.76252
|
|
4845.0000 -172.92218 -167.03027 5.89191 2.28149 -167.74884 653.45252
|
|
4850.0000 -172.77645 -166.32258 6.45387 2.30856 -167.28908 669.35751
|
|
4855.0000 -174.61450 -169.46440 5.15009 2.23603 -168.52112 598.77112
|
|
4860.0000 -172.49955 -166.46436 6.03518 2.23368 -168.56094 603.81756
|
|
4865.0000 -173.63514 -167.07671 6.55843 2.30738 -167.30921 670.95731
|
|
4870.0000 -172.82890 -167.24206 5.58683 2.33719 -166.80283 698.61718
|
|
4875.0000 -174.25484 -167.02773 7.22710 2.31317 -167.21087 673.24192
|
|
4880.0000 -173.05122 -166.58892 6.46230 2.36769 -166.28472 713.19854
|
|
4885.0000 -171.63837 -165.61702 6.02135 2.39925 -165.74870 726.36929
|
|
4890.0000 -173.31020 -167.42339 5.88681 2.34010 -166.75337 682.06413
|
|
4895.0000 -173.29489 -167.55102 5.74388 2.28616 -167.66965 645.74612
|
|
4900.0000 -174.19804 -167.44424 6.75380 2.31210 -167.22896 664.10396
|
|
4905.0000 -173.55542 -166.98357 6.57186 2.34186 -166.72354 698.00239
|
|
4910.0000 -173.65925 -167.91719 5.74206 2.30062 -167.42399 680.62157
|
|
4915.0000 -172.20586 -165.53076 6.67510 2.32687 -166.97815 683.10644
|
|
4920.0000 -172.93204 -167.04441 5.88763 2.35500 -166.50039 713.47343
|
|
4925.0000 -174.31308 -167.03198 7.28110 2.32269 -167.04918 693.52430
|
|
4930.0000 -173.72369 -167.81137 5.91232 2.30373 -167.37117 681.09241
|
|
4935.0000 -173.96780 -168.37257 5.59523 2.23831 -168.48234 612.01644
|
|
4940.0000 -174.29571 -169.04467 5.25104 2.22793 -168.65868 626.22043
|
|
4945.0000 -173.29790 -168.00448 5.29343 2.25400 -168.21585 632.62931
|
|
4950.0000 -174.21370 -167.84275 6.37094 2.28623 -167.66832 658.22280
|
|
4955.0000 -173.23210 -167.86798 5.36411 2.25980 -168.11727 623.43731
|
|
4960.0000 -173.76331 -167.79287 5.97044 2.24006 -168.45263 591.12265
|
|
4965.0000 -173.52717 -168.01750 5.50967 2.27830 -167.80310 640.76478
|
|
4970.0000 -174.44574 -167.92591 6.51983 2.29975 -167.43875 683.59934
|
|
4975.0000 -173.74652 -168.36570 5.38083 2.22680 -168.67787 612.72224
|
|
4980.0000 -173.39316 -168.30946 5.08369 2.21798 -168.82766 586.04191
|
|
4985.0000 -173.99087 -167.79028 6.20059 2.26033 -168.10830 615.38213
|
|
4990.0000 -173.46837 -168.33343 5.13494 2.29948 -167.44329 683.67100
|
|
4995.0000 -174.62618 -168.63027 5.99591 2.20255 -169.08964 599.87915
|
|
5000.0000 -173.15384 -167.63625 5.51759 2.25055 -168.27447 626.74156
|
|
FREEZING PROCESS: loop number 21 T-loop= 643.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 643.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38559 -1.14338 -0.45955
|
|
force_rgl> df(natom) 0.82685 2.58064 -1.47379
|
|
5005.0000 -173.45094 -167.16649 6.28444 2.31892 -167.11310 646.19303
|
|
5010.0000 -173.63937 -167.17955 6.45982 2.33215 -166.88838 685.72170
|
|
5015.0000 -173.71989 -168.82738 4.89251 2.24438 -168.37916 618.35246
|
|
5020.0000 -173.44625 -167.18013 6.26612 2.27657 -167.83249 658.20457
|
|
5025.0000 -172.11347 -165.47357 6.63990 2.34943 -166.59503 662.43427
|
|
5030.0000 -173.69181 -166.57135 7.12046 2.40974 -165.57065 744.95643
|
|
5035.0000 -174.70010 -168.44801 6.25210 2.30711 -167.31382 688.28248
|
|
5040.0000 -172.80362 -167.66276 5.14086 2.27104 -167.92638 636.02392
|
|
5045.0000 -173.69737 -169.25684 4.44052 2.23968 -168.45906 600.66585
|
|
5050.0000 -173.23351 -167.33533 5.89817 2.24826 -168.31326 619.89331
|
|
5055.0000 -175.09498 -169.53921 5.55577 2.22291 -168.74382 596.57230
|
|
5060.0000 -174.85062 -168.97690 5.87372 2.20625 -169.02684 607.90899
|
|
5065.0000 -174.51129 -168.59882 5.91248 2.25348 -168.22468 648.72425
|
|
5070.0000 -174.59966 -168.11249 6.48717 2.23520 -168.53513 637.88442
|
|
5075.0000 -174.35109 -168.32295 6.02814 2.25883 -168.13378 651.38702
|
|
5080.0000 -172.29920 -167.83608 4.46312 2.28389 -167.70818 666.68850
|
|
5085.0000 -175.14153 -169.67146 5.47007 2.22518 -168.70526 600.00390
|
|
5090.0000 -174.72137 -169.22360 5.49777 2.20153 -169.10695 620.67044
|
|
5095.0000 -173.86288 -168.25688 5.60599 2.18692 -169.35512 588.53904
|
|
5100.0000 -174.51346 -167.40945 7.10401 2.26566 -168.01785 661.63911
|
|
5105.0000 -173.98289 -168.42507 5.55782 2.29394 -167.53739 683.91529
|
|
5110.0000 -174.18538 -168.99506 5.19033 2.22552 -168.69957 623.57788
|
|
5115.0000 -173.25757 -168.92038 4.33719 2.21192 -168.93051 616.51462
|
|
5120.0000 -173.50071 -167.45494 6.04577 2.27000 -167.94403 670.60810
|
|
5125.0000 -174.05161 -168.45245 5.59916 2.22820 -168.65406 641.08880
|
|
5130.0000 -173.74004 -168.33014 5.40990 2.24437 -168.37931 601.61003
|
|
5135.0000 -174.12892 -168.30693 5.82199 2.27285 -167.89568 658.30555
|
|
5140.0000 -172.26701 -166.53385 5.73316 2.29129 -167.58246 666.24657
|
|
5145.0000 -173.80828 -168.09849 5.70979 2.27026 -167.93963 636.78868
|
|
5150.0000 -173.79290 -168.11251 5.68040 2.24463 -168.37491 595.29855
|
|
5155.0000 -174.20331 -169.35563 4.84768 2.21595 -168.86206 603.24183
|
|
5160.0000 -174.52423 -168.67620 5.84802 2.23481 -168.54183 634.46014
|
|
5165.0000 -173.22467 -167.67391 5.55076 2.27040 -167.93735 639.22317
|
|
5170.0000 -174.93866 -169.10444 5.83421 2.24648 -168.34363 640.44166
|
|
5175.0000 -174.14334 -168.48578 5.65756 2.23197 -168.58994 613.24692
|
|
5180.0000 -175.43560 -169.61654 5.81906 2.21053 -168.95417 596.83288
|
|
5185.0000 -173.25250 -167.43206 5.82044 2.20591 -169.03261 579.35106
|
|
5190.0000 -173.51203 -167.41812 6.09390 2.27412 -167.87407 665.17321
|
|
5195.0000 -174.65280 -167.94011 6.71268 2.25932 -168.12548 650.77809
|
|
5200.0000 -172.82411 -167.42381 5.40030 2.26974 -167.94854 654.61244
|
|
5205.0000 -174.00701 -168.09642 5.91058 2.30401 -167.36641 672.58262
|
|
5210.0000 -174.34647 -168.70340 5.64307 2.23411 -168.55366 616.23960
|
|
5215.0000 -173.91002 -167.79460 6.11542 2.23802 -168.48725 615.80263
|
|
5220.0000 -171.81139 -165.91581 5.89558 2.31968 -167.10031 649.98199
|
|
5225.0000 -172.32836 -166.43924 5.88912 2.38659 -165.96379 698.02722
|
|
5230.0000 -172.93908 -167.52880 5.41027 2.32079 -167.08142 682.32154
|
|
5235.0000 -174.03300 -167.78219 6.25081 2.27347 -167.88521 633.75509
|
|
5240.0000 -173.58870 -167.08280 6.50590 2.29795 -167.46937 660.83042
|
|
5245.0000 -172.93600 -167.75546 5.18054 2.28761 -167.64494 649.20365
|
|
5250.0000 -174.84469 -169.22569 5.61901 2.27790 -167.80983 646.39524
|
|
FREEZING PROCESS: loop number 22 T-loop= 618.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 618.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.00939 -2.35508 1.00382
|
|
force_rgl> df(natom) 2.88409 2.53739 -0.63709
|
|
5255.0000 -174.74931 -168.17706 6.57225 2.24359 -168.39271 644.01419
|
|
5260.0000 -173.81131 -169.30804 4.50326 2.23601 -168.52135 603.46399
|
|
5265.0000 -173.58031 -167.45217 6.12813 2.25818 -168.14487 619.98963
|
|
5270.0000 -173.11389 -167.66344 5.45045 2.27597 -167.84259 639.03796
|
|
5275.0000 -174.78847 -168.65946 6.12902 2.23101 -168.60632 624.23138
|
|
5280.0000 -174.71630 -169.45263 5.26367 2.23353 -168.56355 612.17658
|
|
5285.0000 -173.88816 -168.75219 5.13597 2.19168 -169.27430 581.87392
|
|
5290.0000 -174.51627 -168.92183 5.59444 2.23733 -168.49890 617.02964
|
|
5295.0000 -174.57336 -168.76946 5.80390 2.22594 -168.69235 608.19682
|
|
5300.0000 -173.56851 -168.11547 5.45304 2.23849 -168.47929 603.55113
|
|
5305.0000 -174.15657 -168.98285 5.17373 2.23269 -168.57781 613.15773
|
|
5310.0000 -172.89088 -167.97528 4.91560 2.25016 -168.28104 608.26711
|
|
5315.0000 -174.43679 -168.93645 5.50034 2.20090 -169.11770 569.95373
|
|
5320.0000 -174.37615 -167.95811 6.41805 2.26515 -168.02648 615.74395
|
|
5325.0000 -174.55896 -168.77544 5.78353 2.25411 -168.21398 620.17190
|
|
5330.0000 -174.09641 -168.67312 5.42328 2.22397 -168.72588 608.25553
|
|
5335.0000 -174.50202 -168.69297 5.80905 2.23978 -168.45732 623.87578
|
|
5340.0000 -174.85136 -170.09434 4.75702 2.19579 -169.20460 584.96307
|
|
5345.0000 -174.22877 -169.34854 4.88023 2.13177 -170.29193 561.13243
|
|
5350.0000 -174.54389 -169.37581 5.16808 2.18992 -169.30430 589.90817
|
|
5355.0000 -175.14721 -170.07260 5.07461 2.13570 -170.22515 557.32855
|
|
5360.0000 -172.66383 -167.32729 5.33654 2.23971 -168.45852 631.76553
|
|
5365.0000 -173.46383 -167.17520 6.28863 2.29586 -167.50490 677.70005
|
|
5370.0000 -173.20509 -167.57362 5.63147 2.26714 -167.99259 621.66264
|
|
5375.0000 -172.72687 -167.29859 5.42828 2.29758 -167.47570 652.82189
|
|
5380.0000 -174.63231 -169.00858 5.62373 2.24870 -168.30584 625.01812
|
|
5385.0000 -173.79294 -168.61675 5.17619 2.20481 -169.05127 572.71524
|
|
5390.0000 -174.06528 -168.31274 5.75254 2.23615 -168.51899 595.46672
|
|
5395.0000 -173.27037 -167.39375 5.87661 2.27387 -167.87836 658.51104
|
|
5400.0000 -173.74764 -167.09350 6.65414 2.35858 -166.43961 716.84938
|
|
5405.0000 -174.93339 -167.69850 7.23489 2.31180 -167.23409 675.54237
|
|
5410.0000 -174.66310 -169.40109 5.26201 2.24097 -168.43710 617.82357
|
|
5415.0000 -173.01153 -167.92057 5.09096 2.20010 -169.13126 575.39037
|
|
5420.0000 -173.56784 -167.57583 5.99201 2.28760 -167.64515 635.39744
|
|
5425.0000 -175.38351 -170.23342 5.15009 2.21557 -168.86849 606.22266
|
|
5430.0000 -174.22127 -168.58447 5.63680 2.20493 -169.04924 591.87005
|
|
5435.0000 -171.83870 -166.44827 5.39043 2.25966 -168.11970 612.40969
|
|
5440.0000 -173.16454 -167.29491 5.86963 2.34423 -166.68333 682.47332
|
|
5445.0000 -171.80363 -165.20499 6.59864 2.36889 -166.26435 699.40412
|
|
5450.0000 -173.10833 -167.94834 5.15999 2.36949 -166.25421 729.47765
|
|
5455.0000 -173.37954 -167.70847 5.67107 2.28271 -167.72819 652.74026
|
|
5460.0000 -173.69676 -167.85261 5.84415 2.30673 -167.32029 662.95493
|
|
5465.0000 -174.32219 -168.38558 5.93660 2.24808 -168.31645 598.96573
|
|
5470.0000 -172.23374 -165.71607 6.51767 2.28783 -167.64125 645.64642
|
|
5475.0000 -173.21596 -167.51224 5.70372 2.32974 -166.92934 661.84947
|
|
5480.0000 -175.32436 -169.10188 6.22247 2.24942 -168.29362 612.43925
|
|
5485.0000 -174.17252 -168.97486 5.19765 2.20641 -169.02412 607.49595
|
|
5490.0000 -174.11519 -168.93257 5.18262 2.21377 -168.89911 612.80510
|
|
5495.0000 -173.88095 -168.19718 5.68377 2.24492 -168.36998 630.02127
|
|
5500.0000 -173.45176 -166.99316 6.45860 2.31248 -167.22248 651.03187
|
|
FREEZING PROCESS: loop number 23 T-loop= 593.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 593.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.43702 1.17685 1.90599
|
|
force_rgl> df(natom) 1.22677 -0.66670 1.16988
|
|
5505.0000 -173.27827 -167.87194 5.40632 2.29104 -167.58668 612.28965
|
|
5510.0000 -173.09323 -167.96277 5.13046 2.29883 -167.45431 619.08448
|
|
5515.0000 -173.19692 -168.01609 5.18082 2.28594 -167.67328 622.23649
|
|
5520.0000 -174.46307 -168.22932 6.23375 2.22575 -168.69571 596.70465
|
|
5525.0000 -174.34929 -167.99303 6.35626 2.25393 -168.21694 633.82410
|
|
5530.0000 -175.36513 -170.00099 5.36414 2.22576 -168.69545 638.12025
|
|
5535.0000 -175.69505 -169.95435 5.74070 2.12884 -170.34168 562.48021
|
|
5540.0000 -175.46998 -170.25841 5.21157 2.11369 -170.59907 576.55807
|
|
5545.0000 -174.74527 -169.40945 5.33582 2.14141 -170.12821 599.57559
|
|
5550.0000 -174.16993 -169.02838 5.14155 2.18645 -169.36313 622.54457
|
|
5555.0000 -174.33172 -168.88378 5.44795 2.23619 -168.51838 624.02569
|
|
5560.0000 -173.96756 -169.01261 4.95495 2.24361 -168.39223 652.13952
|
|
5565.0000 -175.25476 -169.83790 5.41685 2.20168 -169.10450 600.60834
|
|
5570.0000 -173.53739 -168.49616 5.04123 2.18599 -169.37101 596.93161
|
|
5575.0000 -174.57253 -170.06378 4.50876 2.19622 -169.19722 583.56775
|
|
5580.0000 -173.93009 -168.12330 5.80679 2.23281 -168.57573 624.29902
|
|
5585.0000 -174.58995 -169.05170 5.53825 2.25886 -168.13330 621.87961
|
|
5590.0000 -175.10428 -169.83661 5.26767 2.18682 -169.35693 584.98508
|
|
5595.0000 -174.29330 -169.45412 4.83918 2.16416 -169.74182 583.56166
|
|
5600.0000 -176.02699 -170.53550 5.49149 2.16567 -169.71618 605.70661
|
|
5605.0000 -176.27947 -170.58072 5.69876 2.11123 -170.64078 583.26744
|
|
5610.0000 -175.42393 -170.70188 4.72205 2.14729 -170.02827 589.80011
|
|
5615.0000 -176.96487 -171.44439 5.52048 2.08223 -171.13327 549.03370
|
|
5620.0000 -175.54554 -170.97477 4.57077 2.06651 -171.40031 541.37333
|
|
5625.0000 -176.04282 -170.93259 5.11023 2.08347 -171.11221 543.59128
|
|
5630.0000 -175.54686 -170.26398 5.28288 2.12197 -170.45827 578.87527
|
|
5635.0000 -175.93003 -170.53970 5.39033 2.11623 -170.55578 576.83614
|
|
5640.0000 -175.30326 -169.77473 5.52852 2.14774 -170.02061 581.49034
|
|
5645.0000 -175.21700 -170.81524 4.40177 2.15713 -169.86114 593.49839
|
|
5650.0000 -174.53724 -170.35768 4.17956 2.09715 -170.87993 512.78558
|
|
5655.0000 -174.93758 -170.06569 4.87189 2.12412 -170.42188 518.52951
|
|
5660.0000 -175.44562 -170.29939 5.14622 2.16053 -169.80335 550.72517
|
|
5665.0000 -174.37179 -169.44328 4.92851 2.17342 -169.58451 599.62451
|
|
5670.0000 -174.44128 -169.46828 4.97300 2.20308 -169.08072 614.22982
|
|
5675.0000 -174.50379 -169.27161 5.23218 2.19083 -169.28873 602.04139
|
|
5680.0000 -174.26006 -168.73319 5.52687 2.20906 -168.97906 605.45282
|
|
5685.0000 -173.82186 -168.71534 5.10652 2.20183 -169.10199 594.84741
|
|
5690.0000 -174.60259 -168.63260 5.96998 2.23554 -168.52938 610.03983
|
|
5695.0000 -175.30082 -169.19923 6.10159 2.21571 -168.86611 599.53890
|
|
5700.0000 -174.58145 -168.97367 5.60778 2.19951 -169.14126 611.70393
|
|
5705.0000 -174.30813 -169.27154 5.03659 2.20146 -169.10818 599.32458
|
|
5710.0000 -173.78225 -167.46530 6.31694 2.24890 -168.30241 612.90252
|
|
5715.0000 -173.88246 -168.16184 5.72061 2.23106 -168.60542 589.42502
|
|
5720.0000 -173.99792 -167.32512 6.67280 2.26863 -167.96728 623.08118
|
|
5725.0000 -172.77439 -165.98566 6.78873 2.33538 -166.83367 642.11804
|
|
5730.0000 -173.72253 -167.95214 5.77040 2.34124 -166.73405 667.02452
|
|
5735.0000 -173.28331 -168.20847 5.07484 2.24024 -168.44957 588.86135
|
|
5740.0000 -175.11431 -169.47468 5.63962 2.20684 -169.01684 564.06951
|
|
5745.0000 -174.30571 -168.40452 5.90119 2.20290 -169.08383 587.40431
|
|
5750.0000 -173.71388 -168.46331 5.25056 2.24917 -168.29792 628.37500
|
|
FREEZING PROCESS: loop number 24 T-loop= 568.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 568.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.83616 1.50110 0.26196
|
|
force_rgl> df(natom) 2.43554 -4.79904 2.72977
|
|
5755.0000 -176.11264 -170.44018 5.67246 2.18044 -169.46520 594.31368
|
|
5760.0000 -175.31189 -170.83537 4.47653 2.12037 -170.48546 549.25665
|
|
5765.0000 -174.49892 -169.24892 5.24999 2.14432 -170.07882 568.59098
|
|
5770.0000 -174.52542 -169.43747 5.08795 2.19342 -169.24486 593.95732
|
|
5775.0000 -174.94160 -170.16487 4.77673 2.15083 -169.96808 558.26032
|
|
5780.0000 -174.45811 -169.31928 5.13884 2.16842 -169.66937 549.74335
|
|
5785.0000 -173.47406 -168.31275 5.16132 2.20717 -169.01125 601.19907
|
|
5790.0000 -173.76402 -168.64009 5.12393 2.23230 -168.58436 602.38264
|
|
5795.0000 -174.74084 -169.90793 4.83291 2.15514 -169.89504 557.22675
|
|
5800.0000 -175.00877 -169.90633 5.10244 2.17496 -169.55825 570.90239
|
|
5805.0000 -174.47174 -169.59436 4.87739 2.16295 -169.76228 548.30705
|
|
5810.0000 -175.29661 -170.97894 4.31767 2.14729 -170.02822 555.55441
|
|
5815.0000 -174.87661 -169.88195 4.99466 2.11732 -170.53741 511.37694
|
|
5820.0000 -174.45485 -169.16486 5.28999 2.18610 -169.36910 562.87782
|
|
5825.0000 -174.25705 -168.57473 5.68233 2.22720 -168.67110 602.80735
|
|
5830.0000 -174.47389 -169.33163 5.14226 2.19512 -169.21584 571.56446
|
|
5835.0000 -175.27515 -170.57132 4.70384 2.14660 -170.04000 538.87073
|
|
5840.0000 -175.74505 -170.40270 5.34235 2.12377 -170.42782 550.92784
|
|
5845.0000 -174.82476 -170.21025 4.61451 2.15302 -169.93091 578.20233
|
|
5850.0000 -174.47442 -169.00849 5.46593 2.19825 -169.16273 584.47040
|
|
5855.0000 -174.71357 -168.98441 5.72916 2.24336 -168.39654 624.01636
|
|
5860.0000 -174.80993 -169.89026 4.91966 2.16755 -169.68417 583.53739
|
|
5865.0000 -174.88746 -169.75733 5.13014 2.17306 -169.59068 590.54695
|
|
5870.0000 -174.61065 -169.46349 5.14716 2.14656 -170.04065 564.08900
|
|
5875.0000 -174.45506 -170.05963 4.39543 2.14741 -170.02630 582.87347
|
|
5880.0000 -175.93011 -171.58178 4.34833 2.10036 -170.82540 514.24339
|
|
5885.0000 -176.41451 -170.83876 5.57575 2.08192 -171.13868 535.05047
|
|
5890.0000 -175.76920 -170.45310 5.31610 2.10094 -170.81561 560.88181
|
|
5895.0000 -175.07055 -170.36957 4.70098 2.14369 -170.08938 552.22884
|
|
5900.0000 -174.71327 -169.09467 5.61860 2.12253 -170.44881 533.25567
|
|
5905.0000 -175.92077 -169.65384 6.26694 2.14728 -170.02850 576.70744
|
|
5910.0000 -174.00480 -168.64599 5.35881 2.19219 -169.26559 583.49362
|
|
5915.0000 -175.23600 -170.08223 5.15378 2.18441 -169.39774 584.86212
|
|
5920.0000 -174.36827 -170.09000 4.27828 2.13930 -170.16405 545.90294
|
|
5925.0000 -175.07938 -170.44940 4.62998 2.12668 -170.37829 533.01522
|
|
5930.0000 -174.80757 -169.28919 5.51838 2.14850 -170.00767 570.76633
|
|
5935.0000 -174.95960 -169.98207 4.97753 2.14356 -170.09168 601.72308
|
|
5940.0000 -175.30791 -170.49814 4.80977 2.16020 -169.80905 582.36557
|
|
5945.0000 -175.41131 -170.28990 5.12141 2.11637 -170.55346 537.50902
|
|
5950.0000 -175.92455 -171.15156 4.77299 2.09740 -170.87565 560.93359
|
|
5955.0000 -174.95034 -170.41162 4.53872 2.08908 -171.01705 522.56478
|
|
5960.0000 -174.51025 -169.29521 5.21504 2.15283 -169.93417 571.52620
|
|
5965.0000 -173.56079 -168.23531 5.32549 2.18993 -169.30403 579.76351
|
|
5970.0000 -174.64181 -169.58278 5.05903 2.20616 -169.02846 579.59353
|
|
5975.0000 -174.85632 -169.43806 5.41826 2.14638 -170.04376 553.98744
|
|
5980.0000 -174.99895 -169.77796 5.22099 2.17820 -169.50324 557.35189
|
|
5985.0000 -174.64764 -169.50054 5.14710 2.23002 -168.62309 593.07450
|
|
5990.0000 -174.48908 -170.01433 4.47475 2.15385 -169.91684 529.82097
|
|
5995.0000 -175.29790 -169.39143 5.90647 2.19974 -169.13750 587.40252
|
|
6000.0000 -174.13164 -169.21662 4.91503 2.19035 -169.29701 575.22184
|
|
FREEZING PROCESS: loop number 25 T-loop= 543.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 543.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.08503 0.51754 -1.90101
|
|
force_rgl> df(natom) -0.61154 -1.04573 -1.00504
|
|
6005.0000 -174.35485 -169.84833 4.50651 2.16430 -169.73934 542.90607
|
|
6010.0000 -174.87862 -169.92041 4.95821 2.19414 -169.23261 559.89063
|
|
6015.0000 -173.86144 -169.81613 4.04531 2.14522 -170.06341 532.69421
|
|
6020.0000 -174.17848 -169.50599 4.67250 2.19194 -169.26996 556.53681
|
|
6025.0000 -174.42547 -169.52834 4.89713 2.17325 -169.58735 520.65712
|
|
6030.0000 -176.80828 -170.94339 5.86489 2.13341 -170.26404 546.96721
|
|
6035.0000 -176.04335 -170.60976 5.43359 2.11654 -170.55055 542.35188
|
|
6040.0000 -174.59220 -169.66445 4.92775 2.12276 -170.44494 565.64451
|
|
6045.0000 -177.12116 -172.36543 4.75574 2.09191 -170.96884 537.33917
|
|
6050.0000 -176.49425 -171.79212 4.70213 2.02803 -172.05384 510.10295
|
|
6055.0000 -175.29922 -170.92566 4.37356 2.10620 -170.72615 562.91813
|
|
6060.0000 -176.69660 -171.72639 4.97021 2.04876 -171.70184 516.56980
|
|
6065.0000 -176.04365 -171.70860 4.33505 2.04681 -171.73490 526.43839
|
|
6070.0000 -176.67466 -172.02941 4.64525 2.01899 -172.20744 478.58921
|
|
6075.0000 -176.83328 -171.63708 5.19620 2.05654 -171.56973 529.26335
|
|
6080.0000 -176.24438 -171.76516 4.47923 2.05712 -171.55986 571.27745
|
|
6085.0000 -177.57737 -171.75678 5.82059 2.04103 -171.83308 557.05734
|
|
6090.0000 -177.02640 -172.15315 4.87325 2.02740 -172.06460 544.00482
|
|
6095.0000 -177.12743 -172.44581 4.68162 2.02078 -172.17710 534.14922
|
|
6100.0000 -177.07946 -172.02887 5.05059 2.01937 -172.20098 541.97093
|
|
6105.0000 -177.04582 -172.37274 4.67308 2.01005 -172.35938 528.86336
|
|
6110.0000 -176.96235 -171.68936 5.27299 2.04120 -171.83017 561.48063
|
|
6115.0000 -176.88298 -172.18207 4.70091 2.05820 -171.54147 549.81336
|
|
6120.0000 -176.29308 -172.06927 4.22381 2.02295 -172.14015 511.51915
|
|
6125.0000 -176.65745 -171.56373 5.09372 2.06097 -171.49448 550.73950
|
|
6130.0000 -175.03758 -170.90552 4.13207 2.06531 -171.42080 511.27562
|
|
6135.0000 -175.81127 -170.90714 4.90413 2.11867 -170.51434 543.91776
|
|
6140.0000 -176.11369 -170.38247 5.73122 2.12166 -170.46357 547.57654
|
|
6145.0000 -175.88233 -170.93178 4.95055 2.12532 -170.40150 587.99226
|
|
6150.0000 -176.12504 -171.08077 5.04427 2.10835 -170.68962 562.56933
|
|
6155.0000 -175.67360 -171.38727 4.28633 2.08032 -171.16572 542.79731
|
|
6160.0000 -176.87519 -171.88838 4.98681 2.05716 -171.55920 524.93079
|
|
6165.0000 -175.92395 -171.54872 4.37523 2.03419 -171.94922 512.30970
|
|
6170.0000 -176.32640 -171.84216 4.48424 2.03683 -171.90445 526.09123
|
|
6175.0000 -175.86681 -170.56114 5.30567 2.08921 -171.01485 545.45660
|
|
6180.0000 -175.56180 -170.28580 5.27600 2.14347 -170.09316 569.10080
|
|
6185.0000 -176.31223 -170.83305 5.47919 2.09219 -170.96421 547.18504
|
|
6190.0000 -175.32282 -170.04935 5.27347 2.10899 -170.67887 550.40779
|
|
6195.0000 -174.28595 -169.52447 4.76148 2.17615 -169.53803 600.70022
|
|
6200.0000 -175.51401 -170.60889 4.90512 2.14992 -169.98358 553.99588
|
|
6205.0000 -175.21357 -170.65933 4.55423 2.09614 -170.89702 502.21270
|
|
6210.0000 -174.55259 -169.09189 5.46070 2.14892 -170.00054 553.94943
|
|
6215.0000 -175.04498 -169.86605 5.17893 2.17635 -169.53476 587.12879
|
|
6220.0000 -174.72013 -169.13470 5.58543 2.16421 -169.74096 551.84163
|
|
6225.0000 -174.37445 -169.91970 4.45475 2.20464 -169.05424 588.20647
|
|
6230.0000 -174.76072 -170.38826 4.37245 2.14767 -170.02176 554.98234
|
|
6235.0000 -175.47719 -170.55577 4.92142 2.12403 -170.42341 536.34262
|
|
6240.0000 -175.84454 -170.11735 5.72719 2.12422 -170.42007 534.27859
|
|
6245.0000 -175.95088 -171.39728 4.55360 2.10083 -170.81744 521.81216
|
|
6250.0000 -176.23686 -171.56616 4.67070 2.06372 -171.44774 504.94899
|
|
FREEZING PROCESS: loop number 26 T-loop= 518.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 518.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42416 -4.40560 3.75377
|
|
force_rgl> df(natom) -1.16281 0.37069 0.00646
|
|
6255.0000 -176.01883 -171.71766 4.30117 2.04370 -171.78774 501.88542
|
|
6260.0000 -176.75549 -172.37063 4.38487 2.06211 -171.47503 474.97638
|
|
6265.0000 -175.05918 -171.17369 3.88550 2.05287 -171.63205 480.72374
|
|
6270.0000 -175.77235 -171.46131 4.31104 2.11933 -170.50315 534.24167
|
|
6275.0000 -175.69963 -172.06989 3.62975 2.05105 -171.66296 477.78260
|
|
6280.0000 -176.75424 -172.96995 3.78429 1.99906 -172.54605 448.52752
|
|
6285.0000 -176.54713 -172.21762 4.32951 2.00394 -172.46310 461.59954
|
|
6290.0000 -175.86341 -171.40696 4.45645 2.03297 -171.96994 489.68010
|
|
6295.0000 -176.13003 -171.55493 4.57511 2.08316 -171.11747 542.47660
|
|
6300.0000 -177.15238 -172.93680 4.21559 2.02416 -172.11964 508.52403
|
|
6305.0000 -176.80838 -172.35188 4.45650 2.00169 -172.50127 486.73544
|
|
6310.0000 -176.67658 -172.41899 4.25759 2.00477 -172.44904 494.66982
|
|
6315.0000 -176.79344 -172.61231 4.18112 2.01488 -172.27726 508.99837
|
|
6320.0000 -176.45717 -171.53910 4.91807 2.02417 -172.11955 483.96748
|
|
6325.0000 -175.77884 -171.39951 4.37933 2.04526 -171.76135 499.31749
|
|
6330.0000 -176.16962 -171.72773 4.44188 2.05494 -171.59694 521.98395
|
|
6335.0000 -176.26396 -171.87667 4.38729 2.04512 -171.76365 494.06103
|
|
6340.0000 -176.70047 -171.92709 4.77338 2.04969 -171.68597 503.55914
|
|
6345.0000 -176.27954 -171.48557 4.79397 2.05013 -171.67850 504.53043
|
|
6350.0000 -175.02610 -170.61317 4.41293 2.09636 -170.89332 555.60651
|
|
6355.0000 -177.18288 -173.10214 4.08074 2.03167 -171.99210 504.22615
|
|
6360.0000 -176.82261 -172.14589 4.67672 1.98694 -172.75185 467.37253
|
|
6365.0000 -176.24124 -171.24262 4.99862 2.04004 -171.84996 513.44785
|
|
6370.0000 -176.06474 -171.41404 4.65070 2.08437 -171.09707 534.47807
|
|
6375.0000 -176.41559 -171.24887 5.16671 2.04657 -171.73911 510.80955
|
|
6380.0000 -177.33909 -172.51833 4.82076 2.03722 -171.89777 518.42369
|
|
6385.0000 -177.23470 -172.84187 4.39283 1.98079 -172.85635 454.89904
|
|
6390.0000 -177.49548 -173.50669 3.98879 1.97121 -173.01905 441.08979
|
|
6395.0000 -176.89754 -172.35426 4.54329 1.97071 -173.02748 459.97095
|
|
6400.0000 -176.64379 -172.11571 4.52808 2.05111 -171.66197 506.30088
|
|
6405.0000 -176.06233 -170.97286 5.08947 2.05637 -171.57253 504.71042
|
|
6410.0000 -176.74561 -171.80245 4.94316 2.05762 -171.55142 513.32171
|
|
6415.0000 -176.53978 -171.72036 4.81943 2.05908 -171.52652 503.09578
|
|
6420.0000 -176.19710 -172.24735 3.94975 2.03220 -171.98305 475.25409
|
|
6425.0000 -175.45189 -170.58506 4.86683 2.06636 -171.40282 498.66701
|
|
6430.0000 -175.18967 -170.61555 4.57412 2.09651 -170.89078 527.20447
|
|
6435.0000 -175.63339 -170.30921 5.32418 2.08662 -171.05879 524.93178
|
|
6440.0000 -175.47647 -170.39383 5.08264 2.11109 -170.64307 527.81891
|
|
6445.0000 -174.72476 -170.30171 4.42305 2.11887 -170.51106 521.15471
|
|
6450.0000 -175.12777 -171.20164 3.92613 2.13782 -170.18921 531.65312
|
|
6455.0000 -175.70580 -171.29407 4.41173 2.06675 -171.39635 488.63848
|
|
6460.0000 -175.07646 -170.97948 4.09698 2.04591 -171.75021 474.35733
|
|
6465.0000 -175.42988 -170.72473 4.70515 2.08979 -171.00494 502.60670
|
|
6470.0000 -175.27141 -170.15572 5.11569 2.13180 -170.29140 533.49538
|
|
6475.0000 -175.73526 -170.73310 5.00215 2.12645 -170.38226 546.35039
|
|
6480.0000 -175.77117 -170.86468 4.90649 2.08743 -171.04505 515.84915
|
|
6485.0000 -174.59849 -169.90657 4.69192 2.09552 -170.90766 511.25481
|
|
6490.0000 -176.06359 -171.24751 4.81608 2.13903 -170.16858 558.24577
|
|
6495.0000 -176.78635 -172.53817 4.24818 2.03423 -171.94868 499.42232
|
|
6500.0000 -176.85798 -171.97588 4.88210 2.00875 -172.38146 467.30508
|
|
FREEZING PROCESS: loop number 27 T-loop= 493.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 493.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.57378 -2.19259 -0.73984
|
|
force_rgl> df(natom) -0.61533 2.61713 3.65367
|
|
6505.0000 -177.21113 -172.78173 4.42939 2.03829 -171.87971 500.54964
|
|
6510.0000 -176.71214 -172.20207 4.51007 2.00077 -172.51696 486.11956
|
|
6515.0000 -176.84734 -172.94203 3.90531 1.99217 -172.66302 451.02955
|
|
6520.0000 -176.35648 -172.44513 3.91135 2.00377 -172.46604 443.96482
|
|
6525.0000 -176.05935 -171.80100 4.25834 2.03545 -171.92791 471.51381
|
|
6530.0000 -176.22206 -171.58791 4.63415 2.04325 -171.79539 468.97091
|
|
6535.0000 -175.41591 -171.42414 3.99177 2.05907 -171.52679 490.91969
|
|
6540.0000 -176.40404 -171.45803 4.94600 2.04929 -171.69277 509.24760
|
|
6545.0000 -175.32240 -170.78236 4.54004 2.04696 -171.73237 525.63459
|
|
6550.0000 -176.00586 -171.62263 4.38324 2.07643 -171.23177 519.36389
|
|
6555.0000 -177.39197 -172.99988 4.39208 2.00363 -172.46832 466.92534
|
|
6560.0000 -176.11389 -172.02620 4.08769 1.99133 -172.67730 459.55293
|
|
6565.0000 -177.28105 -171.93857 5.34248 2.02584 -172.09115 489.27208
|
|
6570.0000 -176.60466 -172.18358 4.42108 2.01493 -172.27651 485.78210
|
|
6575.0000 -176.44660 -172.92983 3.51676 2.00218 -172.49300 474.28285
|
|
6580.0000 -176.26120 -171.54535 4.71585 2.01567 -172.26388 486.68740
|
|
6585.0000 -176.05574 -171.47669 4.57905 2.05034 -171.67506 518.12291
|
|
6590.0000 -175.72219 -170.66893 5.05327 2.09551 -170.90778 553.24524
|
|
6595.0000 -175.82776 -172.02227 3.80549 2.04625 -171.74443 493.72796
|
|
6600.0000 -175.42283 -170.53852 4.88431 2.06306 -171.45890 505.09098
|
|
6605.0000 -176.62979 -172.12340 4.50639 2.06563 -171.41529 513.36442
|
|
6610.0000 -177.14841 -172.78635 4.36206 2.00264 -172.48521 469.44298
|
|
6615.0000 -176.65234 -172.49041 4.16193 1.96200 -173.17546 437.87343
|
|
6620.0000 -176.16754 -171.25889 4.90865 2.06034 -171.50510 514.34118
|
|
6625.0000 -176.33672 -171.64009 4.69663 2.06561 -171.41566 524.10490
|
|
6630.0000 -175.82772 -171.85218 3.97553 2.04019 -171.84745 487.23847
|
|
6635.0000 -176.57144 -172.36820 4.20324 2.00699 -172.41131 447.10377
|
|
6640.0000 -175.98787 -172.23908 3.74879 2.02171 -172.16119 453.84469
|
|
6645.0000 -176.32364 -171.02030 5.30334 2.05907 -171.52663 478.56206
|
|
6650.0000 -175.69361 -170.24766 5.44595 2.10222 -170.79376 521.36891
|
|
6655.0000 -175.47273 -170.67291 4.79983 2.11715 -170.54024 534.60053
|
|
6660.0000 -175.77424 -170.73314 5.04110 2.08225 -171.13297 520.37959
|
|
6665.0000 -175.60703 -171.17944 4.42759 2.05573 -171.58336 496.91124
|
|
6670.0000 -176.16009 -171.18327 4.97682 2.08957 -171.00864 518.02961
|
|
6675.0000 -175.58752 -171.34500 4.24252 2.06483 -171.42888 494.58867
|
|
6680.0000 -177.43184 -172.20618 5.22566 2.04084 -171.83637 500.27581
|
|
6685.0000 -176.36640 -172.51878 3.84762 2.01129 -172.33834 491.09646
|
|
6690.0000 -175.81904 -170.60799 5.21105 2.05056 -171.67130 507.26457
|
|
6695.0000 -175.94250 -171.68880 4.25371 2.07868 -171.19356 523.21764
|
|
6700.0000 -176.16308 -171.68137 4.48170 2.06199 -171.47716 507.54012
|
|
6705.0000 -176.19253 -171.80419 4.38833 2.02758 -172.06165 492.00560
|
|
6710.0000 -176.46898 -172.19888 4.27010 2.02866 -172.04327 493.75093
|
|
6715.0000 -177.27359 -172.28950 4.98409 2.05345 -171.62220 509.34533
|
|
6720.0000 -176.67522 -172.63381 4.04141 1.99022 -172.69606 462.35251
|
|
6725.0000 -176.68659 -171.45886 5.22773 2.04547 -171.75763 519.06788
|
|
6730.0000 -175.95676 -171.32336 4.63340 2.06137 -171.48773 538.70667
|
|
6735.0000 -175.63010 -171.26832 4.36178 2.07358 -171.28022 538.85892
|
|
6740.0000 -175.82006 -171.11365 4.70641 2.10788 -170.69769 567.63668
|
|
6745.0000 -176.09852 -171.99601 4.10251 2.06050 -171.50239 519.71428
|
|
6750.0000 -176.83464 -172.25759 4.57705 2.02124 -172.16926 495.68747
|
|
FREEZING PROCESS: loop number 28 T-loop= 468.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 468.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79370 -0.87741 2.26852
|
|
force_rgl> df(natom) 3.91994 1.26075 1.46701
|
|
6755.0000 -176.28430 -172.27263 4.01167 2.05585 -171.58137 517.37673
|
|
6760.0000 -177.83412 -173.17282 4.66130 1.97747 -172.91262 461.93753
|
|
6765.0000 -177.32976 -172.40386 4.92590 1.98184 -172.83844 452.95168
|
|
6770.0000 -177.68947 -174.14020 3.54927 1.97748 -172.91249 464.51312
|
|
6775.0000 -177.59554 -173.31383 4.28171 1.93896 -173.56677 447.72844
|
|
6780.0000 -176.16341 -171.54113 4.62227 2.02277 -172.14334 494.40069
|
|
6785.0000 -176.82104 -172.57692 4.24412 2.02225 -172.15215 496.74869
|
|
6790.0000 -177.00839 -172.67029 4.33811 1.99209 -172.66443 473.87790
|
|
6795.0000 -176.58933 -171.94375 4.64558 2.01131 -172.33791 472.02383
|
|
6800.0000 -176.92558 -172.85890 4.06668 2.02605 -172.08761 481.25199
|
|
6805.0000 -176.07173 -171.79957 4.27216 2.02443 -172.11505 456.67971
|
|
6810.0000 -175.93464 -172.34523 3.58942 2.03267 -171.97510 473.81301
|
|
6815.0000 -176.73899 -171.74701 4.99198 2.02731 -172.06618 465.52923
|
|
6820.0000 -175.94370 -171.92016 4.02354 2.03206 -171.98543 470.24130
|
|
6825.0000 -176.57244 -172.57804 3.99440 2.00279 -172.48259 456.59547
|
|
6830.0000 -176.97129 -172.68240 4.28889 1.99112 -172.68082 445.98323
|
|
6835.0000 -177.01540 -173.39812 3.61728 1.99450 -172.62351 450.03456
|
|
6840.0000 -176.99344 -173.24711 3.74634 1.96772 -173.07826 423.64563
|
|
6845.0000 -176.90459 -173.42323 3.48135 1.94847 -173.40521 405.99802
|
|
6850.0000 -176.64245 -172.99988 3.64257 1.96510 -173.12279 419.20811
|
|
6855.0000 -176.44074 -172.02196 4.41878 2.02676 -172.07553 469.91382
|
|
6860.0000 -176.73028 -171.87755 4.85273 2.04250 -171.80817 488.70059
|
|
6865.0000 -176.95731 -172.78680 4.17051 2.04412 -171.78057 471.53025
|
|
6870.0000 -176.80887 -172.37201 4.43685 1.99906 -172.54591 448.60096
|
|
6875.0000 -175.15500 -171.36325 3.79175 2.02608 -172.08698 471.12020
|
|
6880.0000 -176.04492 -171.52963 4.51530 2.04388 -171.78479 487.64413
|
|
6885.0000 -176.81872 -172.35735 4.46137 2.03997 -171.85116 504.51955
|
|
6890.0000 -176.99786 -173.26660 3.73126 1.99868 -172.55242 455.36692
|
|
6895.0000 -177.17628 -172.89300 4.28328 1.96732 -173.08505 420.49212
|
|
6900.0000 -176.41089 -172.21389 4.19700 2.00635 -172.42215 444.25290
|
|
6905.0000 -176.46053 -171.44651 5.01402 2.04650 -171.74021 488.75750
|
|
6910.0000 -176.19156 -172.53334 3.65821 2.02661 -172.07808 469.11939
|
|
6915.0000 -176.82329 -172.76521 4.05808 1.99371 -172.63680 457.19712
|
|
6920.0000 -176.54497 -172.45153 4.09344 1.96194 -173.17645 433.43288
|
|
6925.0000 -176.60657 -172.86810 3.73847 2.00596 -172.42873 473.60894
|
|
6930.0000 -177.13949 -172.91941 4.22008 1.99301 -172.64866 452.71500
|
|
6935.0000 -176.80739 -172.87303 3.93436 1.99276 -172.65305 454.54709
|
|
6940.0000 -176.68338 -173.26601 3.41737 1.95268 -173.33370 413.24876
|
|
6945.0000 -176.24041 -172.49564 3.74476 1.98084 -172.85543 444.39508
|
|
6950.0000 -176.98196 -173.19199 3.78998 1.98738 -172.74440 462.04687
|
|
6955.0000 -176.28703 -172.53650 3.75053 1.98365 -172.80765 451.51909
|
|
6960.0000 -176.72590 -172.33345 4.39245 2.02201 -172.15623 483.80721
|
|
6965.0000 -176.38095 -172.05356 4.32739 2.03442 -171.94543 497.19618
|
|
6970.0000 -176.05324 -171.68496 4.36829 2.03292 -171.97079 497.78149
|
|
6975.0000 -176.79787 -172.06703 4.73084 2.03310 -171.96789 487.69676
|
|
6980.0000 -176.46403 -172.22538 4.23865 2.02972 -172.02528 491.38656
|
|
6985.0000 -177.77353 -173.29206 4.48147 1.98833 -172.72816 482.61064
|
|
6990.0000 -176.98454 -173.01093 3.97360 1.97957 -172.87702 476.24450
|
|
6995.0000 -176.95511 -173.69277 3.26234 1.98336 -172.81273 467.58377
|
|
7000.0000 -176.03253 -171.69511 4.33742 2.00132 -172.50757 482.81467
|
|
FREEZING PROCESS: loop number 29 T-loop= 443.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 443.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.78856 1.47648 -0.15478
|
|
force_rgl> df(natom) 2.60517 -3.36064 -0.60812
|
|
7005.0000 -176.91250 -172.64613 4.26637 1.97470 -172.95970 465.13521
|
|
7010.0000 -176.75754 -172.82292 3.93462 1.96332 -173.15303 435.54548
|
|
7015.0000 -176.77179 -172.80583 3.96596 1.98261 -172.82539 459.43374
|
|
7020.0000 -177.00679 -173.04261 3.96419 1.96513 -173.12235 447.30311
|
|
7025.0000 -177.45245 -173.13615 4.31630 1.94422 -173.47741 428.97505
|
|
7030.0000 -176.62768 -172.77681 3.85087 1.97399 -172.97183 448.71941
|
|
7035.0000 -177.47455 -173.94188 3.53266 1.95972 -173.21419 444.20067
|
|
7040.0000 -177.17976 -173.77335 3.40640 1.96923 -173.05257 444.28954
|
|
7045.0000 -177.64311 -174.13876 3.50436 1.92060 -173.87859 422.35066
|
|
7050.0000 -177.41219 -173.90738 3.50481 1.92089 -173.87373 425.94394
|
|
7055.0000 -176.93665 -172.60074 4.33592 1.94316 -173.49547 448.89804
|
|
7060.0000 -176.56121 -172.58047 3.98074 2.00438 -172.45561 478.26922
|
|
7065.0000 -176.57049 -172.84298 3.72751 1.97358 -172.97873 437.65039
|
|
7070.0000 -177.08771 -173.31832 3.76939 1.98077 -172.85663 434.12014
|
|
7075.0000 -177.34954 -172.90763 4.44191 1.96708 -173.08914 438.02430
|
|
7080.0000 -176.05899 -171.99436 4.06464 1.98659 -172.75786 447.12165
|
|
7085.0000 -177.29652 -173.16730 4.12923 1.99809 -172.56241 463.96482
|
|
7090.0000 -176.86673 -172.85481 4.01192 1.96055 -173.20004 434.87322
|
|
7095.0000 -176.87004 -174.07679 2.79324 1.94858 -173.40335 440.12068
|
|
7100.0000 -177.56203 -173.97853 3.58350 1.93008 -173.71761 419.54787
|
|
7105.0000 -177.12508 -173.86597 3.25910 1.92186 -173.85723 412.54404
|
|
7110.0000 -177.29622 -173.53190 3.76431 1.93120 -173.69859 408.95474
|
|
7115.0000 -176.44128 -173.06445 3.37683 1.93575 -173.62135 418.57572
|
|
7120.0000 -177.12588 -173.42384 3.70204 1.97880 -172.89013 443.46657
|
|
7125.0000 -176.95786 -173.58495 3.37291 1.93507 -173.63283 394.42049
|
|
7130.0000 -176.71118 -172.83818 3.87300 1.96156 -173.18300 415.81973
|
|
7135.0000 -176.22462 -172.41757 3.80705 1.99630 -172.59294 442.70437
|
|
7140.0000 -176.59035 -172.88701 3.70334 1.99333 -172.64327 452.11322
|
|
7145.0000 -176.14202 -171.86616 4.27586 2.00491 -172.44654 477.96582
|
|
7150.0000 -176.27837 -172.48925 3.78912 2.01351 -172.30057 481.16422
|
|
7155.0000 -177.84416 -173.62544 4.21872 1.96120 -173.18897 453.55279
|
|
7160.0000 -177.62656 -173.35349 4.27307 1.96121 -173.18887 462.66890
|
|
7165.0000 -177.93996 -174.09474 3.84522 1.93594 -173.61804 440.16290
|
|
7170.0000 -177.42457 -173.28482 4.13975 1.90619 -174.12332 416.96185
|
|
7175.0000 -177.29878 -173.52031 3.77846 1.94746 -173.42232 436.08922
|
|
7180.0000 -177.54567 -172.98906 4.55661 1.95551 -173.28560 442.35227
|
|
7185.0000 -176.94552 -172.95172 3.99380 1.96604 -173.10679 450.18148
|
|
7190.0000 -177.86618 -174.37453 3.49165 1.90679 -174.11311 394.04861
|
|
7195.0000 -176.87997 -172.75250 4.12747 1.93305 -173.66719 414.88885
|
|
7200.0000 -177.42453 -173.38509 4.03943 1.98497 -172.78531 456.33902
|
|
7205.0000 -177.37210 -173.31355 4.05855 1.97511 -172.95278 452.53147
|
|
7210.0000 -176.53047 -172.55195 3.97852 1.97411 -172.96977 453.76767
|
|
7215.0000 -176.18349 -172.86321 3.32028 1.99048 -172.69168 457.20668
|
|
7220.0000 -177.09450 -173.15165 3.94286 1.96861 -173.06314 443.11422
|
|
7225.0000 -177.38265 -173.81920 3.56345 1.95046 -173.37149 430.85518
|
|
7230.0000 -177.55478 -174.46060 3.09418 1.91164 -174.03081 390.24274
|
|
7235.0000 -176.62362 -173.20136 3.42226 1.93687 -173.60228 417.27135
|
|
7240.0000 -176.97867 -173.04669 3.93198 1.96398 -173.14179 447.60344
|
|
7245.0000 -177.30659 -173.64756 3.65903 1.96674 -173.09493 452.91028
|
|
7250.0000 -176.72144 -173.41329 3.30815 1.95484 -173.29699 440.43073
|
|
FREEZING PROCESS: loop number 30 T-loop= 418.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 418.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.10577 0.47311 -1.42482
|
|
force_rgl> df(natom) 0.73456 5.54877 0.65826
|
|
7255.0000 -176.74556 -173.38052 3.36504 1.94446 -173.47337 419.57417
|
|
7260.0000 -178.21636 -174.33047 3.88589 1.93129 -173.69713 414.65031
|
|
7265.0000 -178.33064 -174.06472 4.26592 1.90767 -174.09827 420.49741
|
|
7270.0000 -177.23903 -173.34812 3.89090 1.92903 -173.73552 427.92487
|
|
7275.0000 -177.53871 -173.54913 3.98958 1.93843 -173.57579 422.03577
|
|
7280.0000 -177.32119 -173.47696 3.84423 1.92630 -173.78189 411.49391
|
|
7285.0000 -177.80794 -174.28526 3.52269 1.92869 -173.74115 420.18558
|
|
7290.0000 -176.44016 -172.12326 4.31690 1.96770 -173.07871 448.50787
|
|
7295.0000 -177.31560 -173.13810 4.17750 1.97046 -173.03170 442.42950
|
|
7300.0000 -176.61208 -173.00501 3.60708 1.97071 -173.02749 449.36779
|
|
7305.0000 -178.07988 -173.31174 4.76814 1.96783 -173.07649 443.37338
|
|
7310.0000 -177.86723 -174.28643 3.58080 1.93308 -173.66671 425.76878
|
|
7315.0000 -176.96126 -173.73506 3.22620 1.90743 -174.10237 402.21645
|
|
7320.0000 -177.46621 -173.29507 4.17114 1.95170 -173.35035 433.78194
|
|
7325.0000 -177.52358 -173.01426 4.50932 1.97132 -173.01717 454.60630
|
|
7330.0000 -177.71758 -174.24662 3.47096 1.95116 -173.35949 428.29975
|
|
7335.0000 -177.44820 -173.85157 3.59663 1.91247 -174.01669 410.64720
|
|
7340.0000 -177.97244 -174.54921 3.42323 1.90523 -174.13974 397.85874
|
|
7345.0000 -177.97279 -174.04463 3.92816 1.90799 -174.09276 405.14851
|
|
7350.0000 -177.12075 -173.63925 3.48151 1.92821 -173.74941 416.39663
|
|
7355.0000 -176.97191 -172.78881 4.18310 1.94858 -173.40336 424.12485
|
|
7360.0000 -177.20798 -173.70577 3.50221 1.96240 -173.16857 436.06004
|
|
7365.0000 -177.73480 -174.05469 3.68011 1.90659 -174.11656 389.01247
|
|
7370.0000 -176.57475 -171.85743 4.71732 1.95530 -173.28920 434.02036
|
|
7375.0000 -176.42854 -173.09210 3.33643 2.00240 -172.48930 475.61304
|
|
7380.0000 -177.23667 -173.52029 3.71638 1.96473 -173.12915 446.50669
|
|
7385.0000 -177.63690 -173.92464 3.71226 1.91858 -173.91287 404.24944
|
|
7390.0000 -177.50291 -173.19933 4.30358 1.95460 -173.30111 437.21653
|
|
7395.0000 -177.14067 -173.64272 3.49794 1.96275 -173.16277 456.74456
|
|
7400.0000 -177.22759 -173.01122 4.21638 1.95168 -173.35073 437.28160
|
|
7405.0000 -177.14727 -172.84443 4.30284 1.98848 -172.72564 469.81531
|
|
7410.0000 -177.82504 -173.87489 3.95015 1.93079 -173.70557 427.36735
|
|
7415.0000 -177.90367 -174.47928 3.42439 1.89702 -174.27920 400.37681
|
|
7420.0000 -177.28832 -172.80399 4.48433 1.90884 -174.07833 407.51294
|
|
7425.0000 -176.52998 -172.26975 4.26022 2.00825 -172.38994 485.55413
|
|
7430.0000 -177.34034 -173.38854 3.95181 1.98333 -172.81319 463.15235
|
|
7435.0000 -177.51253 -173.80600 3.70653 1.94063 -173.53836 429.89682
|
|
7440.0000 -177.84847 -173.40742 4.44105 1.90650 -174.11806 410.10274
|
|
7445.0000 -177.52111 -173.87450 3.64661 1.92156 -173.86239 424.97561
|
|
7450.0000 -177.28840 -173.17776 4.11064 1.93561 -173.62361 427.00410
|
|
7455.0000 -176.99415 -172.87805 4.11610 1.94544 -173.45664 436.16528
|
|
7460.0000 -177.81358 -174.07293 3.74065 1.94892 -173.39757 459.37717
|
|
7465.0000 -177.49887 -173.83550 3.66338 1.88203 -174.53373 404.30298
|
|
7470.0000 -177.95843 -174.02726 3.93118 1.91436 -173.98456 431.04652
|
|
7475.0000 -178.02355 -174.13173 3.89182 1.92175 -173.85903 436.66051
|
|
7480.0000 -177.44725 -173.87725 3.57000 1.90108 -174.21023 425.13374
|
|
7485.0000 -178.54678 -173.53805 5.00872 1.92980 -173.72236 443.19366
|
|
7490.0000 -177.39318 -173.64196 3.75122 1.95590 -173.27906 469.69504
|
|
7495.0000 -178.84503 -174.66690 4.17813 1.90343 -174.17025 431.16310
|
|
7500.0000 -178.08932 -174.01765 4.07167 1.87150 -174.71253 395.66181
|
|
FREEZING PROCESS: loop number 31 T-loop= 393.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 393.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.51073 -0.20864 -1.40199
|
|
force_rgl> df(natom) -0.11713 -0.98502 0.60841
|
|
7505.0000 -177.94011 -174.20408 3.73602 1.92871 -173.74094 447.31024
|
|
7510.0000 -178.57597 -174.76393 3.81204 1.88498 -174.48370 410.00486
|
|
7515.0000 -178.30320 -174.41622 3.88698 1.85610 -174.97410 384.50147
|
|
7520.0000 -178.59360 -174.94515 3.64845 1.88836 -174.42630 415.93605
|
|
7525.0000 -178.50094 -174.57325 3.92769 1.84730 -175.12362 380.48408
|
|
7530.0000 -179.05545 -174.61456 4.44089 1.89646 -174.28867 412.56162
|
|
7535.0000 -179.15133 -176.24067 2.91066 1.80562 -175.83161 342.81240
|
|
7540.0000 -178.19217 -174.65083 3.54135 1.84653 -175.13663 382.28511
|
|
7545.0000 -178.54541 -174.97547 3.56994 1.87454 -174.66103 403.39258
|
|
7550.0000 -178.64726 -175.31522 3.33204 1.84049 -175.23929 369.74665
|
|
7555.0000 -178.49521 -175.17025 3.32495 1.84799 -175.11186 383.01547
|
|
7560.0000 -178.37925 -175.16171 3.21754 1.85452 -175.00107 382.94697
|
|
7565.0000 -178.83775 -175.46112 3.37662 1.85122 -175.05708 380.38434
|
|
7570.0000 -179.12748 -175.58157 3.54591 1.82185 -175.55597 354.62949
|
|
7575.0000 -177.97880 -174.94434 3.03446 1.82874 -175.43881 359.84739
|
|
7580.0000 -177.92679 -174.53047 3.39632 1.87642 -174.62910 404.23848
|
|
7585.0000 -177.57328 -174.49046 3.08282 1.87263 -174.69345 394.31541
|
|
7590.0000 -178.03406 -174.62560 3.40846 1.87665 -174.62513 395.48787
|
|
7595.0000 -178.31102 -174.83757 3.47345 1.85812 -174.93982 379.58123
|
|
7600.0000 -178.15752 -174.77071 3.38681 1.86301 -174.85684 390.01721
|
|
7605.0000 -177.95986 -174.23403 3.72582 1.88263 -174.52351 404.01681
|
|
7610.0000 -177.94797 -174.40704 3.54093 1.88951 -174.40660 392.86979
|
|
7615.0000 -177.46457 -174.11013 3.35443 1.90416 -174.15790 401.78543
|
|
7620.0000 -177.54696 -173.48364 4.06332 1.90096 -174.21214 398.61520
|
|
7625.0000 -178.14684 -174.13160 4.01524 1.92500 -173.80389 411.47346
|
|
7630.0000 -177.66058 -174.30338 3.35720 1.88765 -174.43829 384.67633
|
|
7635.0000 -177.94929 -174.21389 3.73540 1.88926 -174.41091 389.80072
|
|
7640.0000 -177.27724 -173.52359 3.75365 1.94450 -173.47267 433.08521
|
|
7645.0000 -177.74854 -174.43343 3.31511 1.91965 -173.89470 413.67640
|
|
7650.0000 -177.99583 -174.55793 3.43789 1.88307 -174.51600 400.32360
|
|
7655.0000 -177.83690 -174.09631 3.74059 1.88613 -174.46416 401.58351
|
|
7660.0000 -178.47155 -174.61814 3.85341 1.89076 -174.38549 396.07444
|
|
7665.0000 -178.54304 -174.67829 3.86475 1.88412 -174.49817 397.66605
|
|
7670.0000 -177.65350 -173.85707 3.79643 1.89111 -174.37950 400.79907
|
|
7675.0000 -177.16675 -173.53682 3.62994 1.88787 -174.43452 379.91583
|
|
7680.0000 -177.54039 -173.44551 4.09488 1.94129 -173.52726 425.23882
|
|
7685.0000 -177.23564 -173.50602 3.72962 1.94593 -173.44841 438.26620
|
|
7690.0000 -178.25366 -175.31778 2.93588 1.90011 -174.22672 402.77036
|
|
7695.0000 -178.14130 -174.42963 3.71166 1.85461 -174.99943 360.98061
|
|
7700.0000 -178.23090 -174.71067 3.52024 1.88540 -174.47654 396.60067
|
|
7705.0000 -177.61972 -174.50576 3.11396 1.87748 -174.61100 384.57558
|
|
7710.0000 -178.54703 -175.40048 3.14655 1.85316 -175.02409 374.97228
|
|
7715.0000 -178.37947 -174.68106 3.69841 1.84914 -175.09229 366.07416
|
|
7720.0000 -178.38788 -174.88099 3.50688 1.84466 -175.16851 363.75082
|
|
7725.0000 -178.18647 -175.01297 3.17350 1.85040 -175.07099 368.82643
|
|
7730.0000 -177.68078 -174.21329 3.46750 1.90614 -174.12416 409.14903
|
|
7735.0000 -178.11078 -174.60041 3.51037 1.88451 -174.49161 393.50308
|
|
7740.0000 -177.99696 -174.53664 3.46032 1.87140 -174.71432 377.10627
|
|
7745.0000 -178.34684 -174.46407 3.88277 1.88634 -174.46060 399.60049
|
|
7750.0000 -177.81391 -174.05023 3.76368 1.90382 -174.16357 408.81609
|
|
FREEZING PROCESS: loop number 32 T-loop= 368.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 368.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.45179 -0.65673 -0.67329
|
|
force_rgl> df(natom) -0.55215 -0.14738 -0.09811
|
|
7755.0000 -176.98812 -173.70379 3.28434 1.92125 -173.86761 428.64638
|
|
7760.0000 -178.45520 -174.61253 3.84266 1.89664 -174.28553 403.60275
|
|
7765.0000 -178.11678 -174.17560 3.94119 1.87386 -174.67252 387.50308
|
|
7770.0000 -178.02467 -174.28626 3.73841 1.89824 -174.25848 412.10730
|
|
7775.0000 -178.08915 -175.03896 3.05019 1.85163 -175.05008 369.23152
|
|
7780.0000 -178.45433 -175.17913 3.27520 1.84834 -175.10591 365.72705
|
|
7785.0000 -178.58457 -175.13942 3.44516 1.84637 -175.13938 364.60954
|
|
7790.0000 -178.27144 -174.90486 3.36658 1.87776 -174.60633 392.94236
|
|
7795.0000 -178.39204 -174.88917 3.50287 1.84745 -175.12108 366.14499
|
|
7800.0000 -178.34037 -174.90834 3.43203 1.85315 -175.02424 372.72292
|
|
7805.0000 -178.44650 -174.95045 3.49605 1.86841 -174.76512 383.06604
|
|
7810.0000 -178.19066 -174.59112 3.59954 1.88029 -174.56335 393.72616
|
|
7815.0000 -178.33929 -175.24049 3.09880 1.87735 -174.61321 400.28833
|
|
7820.0000 -177.99894 -174.94699 3.05194 1.84545 -175.15508 362.33492
|
|
7825.0000 -178.54441 -175.45299 3.09142 1.83354 -175.35739 359.40050
|
|
7830.0000 -178.43011 -175.09485 3.33526 1.83837 -175.27538 362.36364
|
|
7835.0000 -178.40386 -175.00994 3.39391 1.87962 -174.57461 396.15616
|
|
7840.0000 -177.73035 -173.98940 3.74095 1.90051 -174.21980 407.07788
|
|
7845.0000 -177.83913 -174.41988 3.41924 1.88590 -174.46802 393.19247
|
|
7850.0000 -177.76509 -174.37071 3.39438 1.90216 -174.19182 410.43737
|
|
7855.0000 -177.89583 -174.53554 3.36030 1.88718 -174.44625 390.76424
|
|
7860.0000 -178.03356 -175.16772 2.86584 1.86790 -174.77376 371.18813
|
|
7865.0000 -177.85024 -174.93203 2.91820 1.86267 -174.86262 371.31242
|
|
7870.0000 -178.02073 -174.98861 3.03212 1.85374 -175.01416 361.72644
|
|
7875.0000 -178.23601 -174.68083 3.55519 1.87120 -174.71765 375.03021
|
|
7880.0000 -178.09559 -174.91560 3.17999 1.86143 -174.88358 368.26090
|
|
7885.0000 -177.60009 -174.67736 2.92273 1.85736 -174.95269 367.26889
|
|
7890.0000 -178.79420 -175.85649 2.93771 1.83224 -175.37943 349.71642
|
|
7895.0000 -178.17909 -174.73352 3.44557 1.85910 -174.92314 372.44653
|
|
7900.0000 -178.36983 -175.20854 3.16129 1.85198 -175.04412 367.87724
|
|
7905.0000 -178.28388 -175.02280 3.26108 1.85316 -175.02410 369.66601
|
|
7910.0000 -177.36724 -173.80874 3.55851 1.88855 -174.42298 400.10016
|
|
7915.0000 -178.16325 -174.69423 3.46901 1.89764 -174.26858 401.10891
|
|
7920.0000 -178.48071 -175.01574 3.46497 1.86039 -174.90122 371.23199
|
|
7925.0000 -178.22770 -175.19302 3.03468 1.84926 -175.09034 362.45832
|
|
7930.0000 -178.03217 -174.50170 3.53046 1.85741 -174.95194 364.71595
|
|
7935.0000 -178.37816 -175.05786 3.32029 1.87042 -174.73101 381.87128
|
|
7940.0000 -178.33446 -174.58746 3.74699 1.86836 -174.76591 376.29197
|
|
7945.0000 -178.14322 -175.02323 3.11999 1.84589 -175.14755 349.21805
|
|
7950.0000 -178.47339 -175.18508 3.28831 1.85522 -174.98907 355.82133
|
|
7955.0000 -178.31297 -175.21693 3.09603 1.86043 -174.90059 376.96130
|
|
7960.0000 -177.98066 -174.40798 3.57268 1.86091 -174.89238 378.72593
|
|
7965.0000 -178.19503 -174.38225 3.81279 1.89821 -174.25894 406.40439
|
|
7970.0000 -177.88364 -174.57491 3.30873 1.89461 -174.32014 407.38340
|
|
7975.0000 -178.26278 -174.86541 3.39737 1.86323 -174.85303 379.87470
|
|
7980.0000 -178.62688 -175.36657 3.26032 1.84503 -175.16212 365.67234
|
|
7985.0000 -178.79374 -174.97717 3.81656 1.81663 -175.64457 335.33014
|
|
7990.0000 -177.81919 -174.56534 3.25385 1.86248 -174.86581 383.46946
|
|
7995.0000 -178.31940 -175.58517 2.73423 1.82726 -175.46407 346.70994
|
|
8000.0000 -178.93973 -175.68386 3.25587 1.81789 -175.62323 339.89920
|
|
FREEZING PROCESS: loop number 33 T-loop= 343.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 343.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50117 0.05467 -0.66671
|
|
force_rgl> df(natom) -2.87098 -2.82469 -3.29560
|
|
8005.0000 -178.72737 -175.21335 3.51402 1.81429 -175.68425 332.86808
|
|
8010.0000 -178.26298 -175.37488 2.88810 1.83041 -175.41056 343.25201
|
|
8015.0000 -178.40298 -175.25981 3.14317 1.81027 -175.75263 327.88177
|
|
8020.0000 -178.35017 -175.43013 2.92004 1.83502 -175.33224 338.11720
|
|
8025.0000 -178.47554 -175.59000 2.88554 1.83582 -175.31866 336.34723
|
|
8030.0000 -178.86516 -175.84008 3.02508 1.80288 -175.87813 315.85645
|
|
8035.0000 -178.50471 -175.64059 2.86412 1.80679 -175.81173 322.86484
|
|
8040.0000 -178.92950 -176.12338 2.80612 1.80170 -175.89807 316.25643
|
|
8045.0000 -178.96693 -175.70159 3.26534 1.81185 -175.72580 322.46249
|
|
8050.0000 -178.53502 -175.21144 3.32358 1.82235 -175.54742 339.35005
|
|
8055.0000 -178.26746 -175.35260 2.91486 1.83593 -175.31672 348.42207
|
|
8060.0000 -177.93472 -175.36779 2.56693 1.85175 -175.04805 360.29024
|
|
8065.0000 -178.21836 -175.16879 3.04957 1.84082 -175.23373 347.54347
|
|
8070.0000 -178.61146 -175.56271 3.04875 1.83070 -175.40560 339.54241
|
|
8075.0000 -178.82532 -175.41231 3.41301 1.82470 -175.50756 335.12360
|
|
8080.0000 -178.67183 -175.52266 3.14917 1.81872 -175.60911 328.40763
|
|
8085.0000 -178.47195 -174.78889 3.68306 1.81367 -175.69488 328.02668
|
|
8090.0000 -179.11429 -176.07780 3.03649 1.82565 -175.49130 342.90523
|
|
8095.0000 -178.99816 -176.32881 2.66934 1.78914 -176.11145 311.13567
|
|
8100.0000 -179.03824 -176.18312 2.85512 1.79319 -176.04268 312.99032
|
|
8105.0000 -178.64705 -175.86596 2.78109 1.79571 -175.99986 320.21370
|
|
8110.0000 -178.45917 -175.17577 3.28340 1.82966 -175.42324 348.40868
|
|
8115.0000 -178.07493 -174.99779 3.07714 1.83767 -175.28715 354.93185
|
|
8120.0000 -178.62232 -175.58023 3.04209 1.83225 -175.37932 345.28224
|
|
8125.0000 -178.91961 -175.89119 3.02843 1.82287 -175.53862 340.64034
|
|
8130.0000 -179.00559 -175.73404 3.27154 1.81505 -175.67142 337.76086
|
|
8135.0000 -178.82246 -175.44142 3.38104 1.79775 -175.96520 318.31791
|
|
8140.0000 -178.87847 -175.28448 3.59399 1.81338 -175.69984 339.07947
|
|
8145.0000 -178.76066 -175.80861 2.95205 1.80935 -175.76818 349.53523
|
|
8150.0000 -179.32355 -176.11057 3.21298 1.78070 -176.25477 325.09497
|
|
8155.0000 -178.83610 -175.64669 3.18941 1.79416 -176.02628 336.09317
|
|
8160.0000 -178.61976 -176.24585 2.37391 1.80209 -175.89152 333.47353
|
|
8165.0000 -179.06101 -175.58090 3.48011 1.80750 -175.79970 339.19929
|
|
8170.0000 -179.22367 -175.85389 3.36978 1.81184 -175.72594 346.90752
|
|
8175.0000 -178.86225 -176.12285 2.73939 1.79741 -175.97095 335.31871
|
|
8180.0000 -179.11863 -175.60112 3.51751 1.78058 -176.25687 322.00135
|
|
8185.0000 -179.05968 -175.63728 3.42240 1.81324 -175.70210 344.05791
|
|
8190.0000 -178.52021 -176.09929 2.42092 1.79326 -176.04141 317.97631
|
|
8195.0000 -178.48891 -175.65907 2.82984 1.77937 -176.27745 316.31648
|
|
8200.0000 -178.40950 -174.81253 3.59697 1.83570 -175.32071 368.10192
|
|
8205.0000 -178.84833 -176.17863 2.66969 1.83336 -175.36038 359.57709
|
|
8210.0000 -178.95755 -175.50127 3.45628 1.80683 -175.81097 336.77256
|
|
8215.0000 -179.09822 -176.11041 2.98781 1.80078 -175.91381 337.80282
|
|
8220.0000 -179.33288 -176.50252 2.83036 1.77066 -176.42539 321.22619
|
|
8225.0000 -179.06790 -175.76552 3.30238 1.79234 -176.05704 328.28027
|
|
8230.0000 -179.15115 -176.34152 2.80963 1.79646 -175.98716 331.51372
|
|
8235.0000 -178.97921 -176.52490 2.45431 1.79920 -175.94058 331.10042
|
|
8240.0000 -178.59521 -175.76711 2.82810 1.80456 -175.84953 332.28633
|
|
8245.0000 -179.04716 -175.89673 3.15043 1.80347 -175.86813 330.49641
|
|
8250.0000 -178.98403 -175.88523 3.09880 1.78757 -176.13807 328.55064
|
|
FREEZING PROCESS: loop number 34 T-loop= 318.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 318.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.04500 -0.19585 0.23484
|
|
force_rgl> df(natom) 1.00909 2.89702 0.70044
|
|
8255.0000 -179.32514 -176.21537 3.10976 1.77538 -176.34514 318.23550
|
|
8260.0000 -179.24493 -176.86673 2.37821 1.75076 -176.76338 290.60646
|
|
8265.0000 -178.96389 -176.24356 2.72033 1.75612 -176.67229 293.80116
|
|
8270.0000 -179.59383 -176.46040 3.13343 1.76539 -176.51479 308.86576
|
|
8275.0000 -179.29110 -176.53768 2.75342 1.76788 -176.47263 309.49087
|
|
8280.0000 -179.21934 -176.11973 3.09961 1.77555 -176.34233 310.69175
|
|
8285.0000 -179.28586 -176.58205 2.70381 1.78776 -176.13494 322.72331
|
|
8290.0000 -178.71569 -175.72007 2.99562 1.78901 -176.11366 329.19787
|
|
8295.0000 -178.80669 -175.72719 3.07951 1.80622 -175.82143 343.29603
|
|
8300.0000 -179.52658 -176.89245 2.63413 1.77457 -176.35891 314.14151
|
|
8305.0000 -179.44566 -176.57115 2.87451 1.75538 -176.68493 303.42724
|
|
8310.0000 -179.34328 -175.84221 3.50106 1.79371 -176.03392 332.40853
|
|
8315.0000 -179.81622 -176.51783 3.29838 1.78408 -176.19733 321.75175
|
|
8320.0000 -179.68209 -176.73959 2.94250 1.77688 -176.31967 320.30655
|
|
8325.0000 -179.60369 -176.49949 3.10420 1.73987 -176.94824 287.68507
|
|
8330.0000 -179.46322 -176.25129 3.21193 1.76163 -176.57873 307.47741
|
|
8335.0000 -179.09821 -175.89946 3.19875 1.80170 -175.89809 341.43522
|
|
8340.0000 -179.45729 -176.02207 3.43522 1.79289 -176.04777 330.72626
|
|
8345.0000 -179.43478 -176.06399 3.37079 1.79148 -176.07177 332.85539
|
|
8350.0000 -179.03162 -176.27455 2.75707 1.76626 -176.50006 313.57626
|
|
8355.0000 -179.84706 -177.18311 2.66395 1.74643 -176.83691 286.47281
|
|
8360.0000 -178.74544 -175.76585 2.97959 1.76163 -176.57868 296.33741
|
|
8365.0000 -178.96740 -175.51301 3.45440 1.81393 -175.69034 341.06081
|
|
8370.0000 -179.08956 -175.83797 3.25159 1.82113 -175.56810 349.01472
|
|
8375.0000 -178.97539 -176.47249 2.50290 1.80831 -175.78594 349.90376
|
|
8380.0000 -179.30787 -176.10713 3.20074 1.78851 -176.12223 325.84296
|
|
8385.0000 -179.31448 -176.38122 2.93326 1.76455 -176.52919 303.97902
|
|
8390.0000 -179.59809 -176.68528 2.91281 1.75572 -176.67910 300.00057
|
|
8395.0000 -178.81833 -175.83830 2.98003 1.78773 -176.13543 327.02924
|
|
8400.0000 -179.04305 -176.14768 2.89537 1.79204 -176.06218 325.54731
|
|
8405.0000 -178.69172 -175.69370 2.99802 1.80768 -175.79653 339.56636
|
|
8410.0000 -178.85694 -175.88345 2.97349 1.80991 -175.75871 342.44067
|
|
8415.0000 -178.85073 -175.92886 2.92187 1.78980 -176.10020 317.21492
|
|
8420.0000 -178.99936 -175.91057 3.08879 1.80076 -175.91415 323.34462
|
|
8425.0000 -179.25453 -176.33151 2.92302 1.80946 -175.76641 335.08807
|
|
8430.0000 -179.52816 -176.58759 2.94057 1.76671 -176.49238 297.71842
|
|
8435.0000 -178.80164 -175.76075 3.04089 1.77330 -176.38045 302.26016
|
|
8440.0000 -179.05398 -176.24701 2.80697 1.79755 -175.96858 341.75395
|
|
8445.0000 -179.47570 -176.45159 3.02410 1.77341 -176.37861 316.10819
|
|
8450.0000 -179.37070 -176.77757 2.59313 1.76519 -176.51833 304.55601
|
|
8455.0000 -179.11314 -176.28402 2.82912 1.77593 -176.33584 310.83647
|
|
8460.0000 -179.27067 -176.80190 2.46877 1.76961 -176.44317 309.96137
|
|
8465.0000 -179.07471 -176.20292 2.87179 1.76032 -176.60090 296.87898
|
|
8470.0000 -178.58511 -175.37021 3.21490 1.80292 -175.87738 335.63869
|
|
8475.0000 -178.47478 -175.48348 2.99130 1.82533 -175.49672 367.09453
|
|
8480.0000 -178.87198 -175.93672 2.93526 1.80118 -175.90692 340.10264
|
|
8485.0000 -178.66897 -175.88360 2.78536 1.78314 -176.21344 323.75587
|
|
8490.0000 -178.98289 -175.58078 3.40210 1.80673 -175.81270 339.84281
|
|
8495.0000 -178.76056 -176.15381 2.60675 1.78065 -176.25564 320.40496
|
|
8500.0000 -179.12489 -176.25872 2.86617 1.79757 -175.96824 332.54777
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 12 [min], 43.9603418 [s].
|
|
main_MD> Deallocating global variables
|