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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 2.7377039771813827E-002 -2.4125333372602142E-002 2.8950232141717436E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27883426136260991 0.29969813721863126 0.28971574355497853 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6645915511100535E-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) 1.70492 0.56220 2.78550
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force_rgl> df(natom) -2.02210 -1.57499 -0.47480
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preparo> THERMALIZATION PROCESS AT 1159.9042715072628
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.47898024966472 8.1563935662531932 -149.63537381591792 6.3237892685418700E-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= 1140.0000000000000
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main_MD> interactions number 1 at Temperature= 1140.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.80952 -7.20689 -1.92507
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force_rgl> df(natom) -1.06095 -0.92739 -1.11111
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5.0000 -148.31473 -137.68838 10.62635 3.06296 -139.79257 1203.08650
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10.0000 -150.00469 -140.20698 9.79771 3.07658 -139.57476 1203.94945
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15.0000 -151.55954 -141.26111 10.29843 3.02918 -140.33307 1196.29263
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20.0000 -150.02327 -139.82251 10.20077 2.98135 -141.09838 1146.17612
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25.0000 -152.75644 -140.39256 12.36389 3.02195 -140.44878 1198.41789
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30.0000 -152.05628 -142.20321 9.85307 2.99506 -140.87900 1147.31464
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35.0000 -150.54186 -140.34680 10.19506 3.00520 -140.71672 1158.06627
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40.0000 -151.64389 -140.66495 10.97894 3.03934 -140.17048 1161.55707
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45.0000 -148.49298 -140.33129 8.16169 3.03206 -140.28707 1168.30953
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50.0000 -150.40665 -141.58924 8.81741 2.98931 -140.97099 1136.11510
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55.0000 -151.03135 -141.99795 9.03340 2.96808 -141.31073 1130.53808
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60.0000 -150.14765 -140.71830 9.42934 2.93457 -141.84692 1103.62516
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65.0000 -149.45419 -141.26652 8.18767 2.91152 -142.21574 1085.26932
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70.0000 -151.78366 -142.60489 9.17877 2.94129 -141.73928 1060.75579
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75.0000 -152.20214 -142.56000 9.64214 2.89966 -142.40548 1096.65722
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80.0000 -150.50136 -142.41195 8.08941 2.93594 -141.82492 1093.33281
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85.0000 -150.77151 -142.44877 8.32275 2.89082 -142.54684 1066.15487
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90.0000 -149.56188 -139.42260 10.13928 2.96926 -141.29182 1131.89097
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95.0000 -147.57550 -138.37603 9.19947 3.12261 -138.83830 1248.88354
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100.0000 -151.09167 -141.78022 9.31145 3.08490 -139.44166 1241.95200
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105.0000 -150.67961 -140.47952 10.20008 3.02974 -140.32416 1200.94690
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110.0000 -149.35496 -140.21788 9.13708 3.05991 -139.84147 1156.24615
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115.0000 -151.25436 -141.46314 9.79122 3.00001 -140.79990 1129.69428
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120.0000 -148.82940 -140.59809 8.23131 2.95837 -141.46603 1116.69910
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125.0000 -149.77429 -140.73710 9.03719 2.94437 -141.69007 1128.15122
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130.0000 -149.74455 -137.60457 12.13998 3.08529 -139.43530 1195.50540
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135.0000 -152.15947 -142.52802 9.63145 3.02090 -140.46560 1155.55150
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140.0000 -151.24103 -141.85415 9.38688 2.84089 -143.34581 1056.36178
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145.0000 -151.83359 -142.27838 9.55521 2.88785 -142.59447 1049.41040
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150.0000 -152.75586 -143.28436 9.47150 2.90774 -142.27617 1119.11100
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155.0000 -151.44907 -142.76517 8.68390 2.86374 -142.98023 1074.70172
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160.0000 -151.77833 -143.48785 8.29048 2.84330 -143.30723 1070.05280
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165.0000 -150.87755 -141.73529 9.14226 2.92238 -142.04198 1094.64315
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170.0000 -149.63182 -140.36875 9.26307 3.05033 -139.99471 1151.87379
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175.0000 -148.73597 -140.39907 8.33690 3.07031 -139.67504 1203.01608
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180.0000 -148.06284 -141.48953 6.57331 3.01454 -140.56732 1137.51301
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185.0000 -150.19397 -139.76998 10.42399 3.00275 -140.75594 1143.27486
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190.0000 -150.67778 -141.10654 9.57124 2.97471 -141.20467 1172.75837
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195.0000 -150.70671 -141.51839 9.18832 2.99128 -140.93957 1136.59993
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200.0000 -151.60886 -141.09124 10.51762 2.90560 -142.31038 1075.82562
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205.0000 -150.43908 -141.91102 8.52806 2.96036 -141.43426 1110.40376
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210.0000 -148.93913 -138.12954 10.80959 3.07200 -139.64799 1204.49177
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215.0000 -151.50339 -140.94832 10.55508 3.10724 -139.08418 1233.13262
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220.0000 -150.12442 -141.24836 8.87605 2.98404 -141.05530 1151.17509
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225.0000 -151.37265 -142.15580 9.21685 2.95785 -141.47447 1121.02072
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230.0000 -150.25772 -143.14222 7.11549 2.88252 -142.67962 1052.64584
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235.0000 -150.44581 -141.22817 9.21764 2.95896 -141.45665 1139.44037
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240.0000 -150.98513 -141.34805 9.63708 2.96331 -141.38697 1138.89809
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245.0000 -150.66431 -142.72630 7.93801 2.94177 -141.73163 1076.01464
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250.0000 -149.13409 -139.94573 9.18836 2.97074 -141.26823 1117.17445
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FREEZING PROCESS: loop number 2 T-loop= 1115.0000000000000
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main_MD> interactions number 2 at Temperature= 1115.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.82331 -0.00660 -1.92732
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force_rgl> df(natom) -0.97161 -1.60697 -0.17694
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255.0000 -150.35170 -140.64836 9.70334 3.06592 -139.74525 1160.87582
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260.0000 -151.29021 -144.40977 6.88044 2.89637 -142.45805 1068.93744
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265.0000 -150.97606 -140.56301 10.41304 2.83455 -143.44713 1029.03451
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270.0000 -149.79279 -140.62337 9.16942 3.02418 -140.41309 1144.59277
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275.0000 -149.53823 -140.40581 9.13242 3.05861 -139.86217 1226.87725
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280.0000 -151.69852 -140.87256 10.82596 2.95812 -141.47016 1092.08988
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285.0000 -150.76509 -139.33612 11.42897 3.01249 -140.60015 1190.66425
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290.0000 -148.96031 -140.15838 8.80193 3.02743 -140.36112 1217.41628
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295.0000 -149.27736 -141.75534 7.52202 2.97957 -141.12683 1133.76771
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300.0000 -151.05108 -142.20897 8.84211 2.94074 -141.74821 1102.39458
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305.0000 -153.28485 -143.60838 9.67647 2.90845 -142.26484 1093.58624
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310.0000 -151.55932 -141.97561 9.58371 2.89979 -142.40333 1083.31564
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315.0000 -151.28338 -141.12132 10.16206 3.08262 -139.47807 1205.55492
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320.0000 -151.46397 -140.44826 11.01570 3.03538 -140.23395 1190.14316
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325.0000 -149.24205 -138.69013 10.55192 3.10672 -139.09244 1238.82781
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330.0000 -150.06700 -141.79694 8.27006 2.97444 -141.20890 1109.21926
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335.0000 -153.37274 -144.45487 8.91788 2.88807 -142.59096 1095.65755
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340.0000 -153.29644 -143.73511 9.56133 2.75814 -144.66984 983.12192
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345.0000 -152.36150 -142.59345 9.76805 2.87528 -142.79556 1070.15139
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350.0000 -151.37195 -143.12656 8.24539 2.89523 -142.47636 1051.45433
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355.0000 -149.77504 -142.19272 7.58232 2.87965 -142.72554 1043.56283
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360.0000 -152.58597 -143.07697 9.50900 2.86743 -142.92113 1053.11102
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365.0000 -152.77202 -143.94058 8.83144 2.87904 -142.73531 1038.33571
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370.0000 -151.65102 -142.64359 9.00742 2.78092 -144.30532 998.99847
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375.0000 -151.96163 -143.30792 8.65371 2.90349 -142.34419 1075.46046
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380.0000 -150.33930 -141.68234 8.65696 2.87215 -142.84563 1045.88097
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385.0000 -149.81349 -142.65992 7.15357 2.94946 -141.60863 1118.64263
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390.0000 -151.69073 -143.16858 8.52216 2.88597 -142.62441 1094.94102
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395.0000 -150.02523 -141.35836 8.66687 2.91516 -142.15737 1079.56590
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400.0000 -152.05117 -143.98617 8.06501 2.84537 -143.27402 1081.67908
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405.0000 -151.15778 -144.83279 6.32499 2.75709 -144.68663 978.15083
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410.0000 -151.19272 -143.63097 7.56175 2.83726 -143.40388 1062.24826
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415.0000 -150.39150 -142.14072 8.25078 2.86956 -142.88706 1079.28775
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420.0000 -150.78680 -141.94489 8.84191 2.89345 -142.50486 1095.68623
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425.0000 -151.35744 -141.60181 9.75563 2.99936 -140.81017 1156.33053
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430.0000 -152.59642 -142.78447 9.81195 2.93096 -141.90470 1102.67810
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435.0000 -152.81160 -143.34888 9.46272 2.84019 -143.35694 1027.51577
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440.0000 -151.77094 -140.72280 11.04813 2.87503 -142.79958 1085.74770
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445.0000 -151.87557 -142.02296 9.85261 2.94574 -141.66820 1076.93745
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450.0000 -151.42520 -142.46648 8.95872 2.88959 -142.56653 1077.52688
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455.0000 -152.28962 -141.81948 10.47014 2.86848 -142.90428 1063.13388
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460.0000 -150.62074 -141.00654 9.61419 2.93535 -141.83440 1118.99926
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465.0000 -150.33228 -141.88599 8.44629 2.98748 -141.00035 1158.83078
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470.0000 -150.75758 -141.82731 8.93026 2.95389 -141.53782 1102.83999
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475.0000 -150.13999 -141.07099 9.06899 2.97883 -141.13880 1148.93626
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480.0000 -149.31752 -139.12868 10.18884 3.01161 -140.61430 1144.99429
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485.0000 -150.24738 -141.00355 9.24383 3.05638 -139.89797 1184.96226
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490.0000 -151.43403 -141.64862 9.78541 2.99222 -140.92445 1155.23418
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495.0000 -151.89487 -142.10922 9.78564 2.94120 -141.74085 1165.58159
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500.0000 -150.34643 -141.65708 8.68935 2.88375 -142.66004 1082.03750
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FREEZING PROCESS: loop number 3 T-loop= 1090.0000000000000
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main_MD> interactions number 3 at Temperature= 1090.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.57253 2.89250 3.86017
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force_rgl> df(natom) -9.27302 3.29799 -1.77820
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505.0000 -151.57818 -141.11819 10.45999 2.97968 -141.12511 1139.75620
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510.0000 -151.04152 -141.26404 9.77748 2.96613 -141.34192 1150.13652
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515.0000 -152.80492 -144.53052 8.27440 2.87880 -142.73918 1051.13904
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520.0000 -152.76276 -144.35281 8.40995 2.80281 -143.95499 1034.17142
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525.0000 -153.27485 -142.78258 10.49227 2.82323 -143.62831 1038.13887
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530.0000 -152.22888 -145.00051 7.22837 2.88009 -142.71850 1057.32638
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535.0000 -153.69454 -144.99519 8.69935 2.79513 -144.07790 993.53944
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540.0000 -153.54884 -144.94238 8.60646 2.81359 -143.78251 1017.64507
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545.0000 -152.19136 -144.73829 7.45307 2.72245 -145.24080 969.03016
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550.0000 -150.48644 -142.38245 8.10399 2.94256 -141.71909 1127.19307
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555.0000 -152.05195 -140.79387 11.25808 2.89793 -142.43312 1089.44621
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560.0000 -152.68214 -143.09295 9.58920 2.87254 -142.83931 1078.35966
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565.0000 -151.25906 -143.08538 8.17368 2.91963 -142.08592 1080.55558
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570.0000 -149.81089 -140.36965 9.44124 3.03552 -140.23163 1163.18521
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575.0000 -149.51942 -140.81358 8.70583 2.97618 -141.18110 1112.29979
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580.0000 -151.54131 -142.84650 8.69481 2.98985 -140.96245 1161.35685
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585.0000 -149.94540 -141.76923 8.17617 2.91512 -142.15812 1129.91767
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|
590.0000 -151.76970 -143.99307 7.77663 2.86122 -143.02045 1032.46171
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|
595.0000 -151.30244 -142.14784 9.15460 2.82473 -143.60425 1046.44984
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600.0000 -151.71803 -142.27513 9.44290 2.94137 -141.73802 1116.73183
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|
605.0000 -151.77947 -143.98703 7.79244 2.82515 -143.59765 1044.08625
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|
610.0000 -154.32108 -146.27079 8.05029 2.78506 -144.23897 1036.02946
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|
615.0000 -152.17379 -142.85952 9.31427 2.76575 -144.54798 1024.59878
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|
620.0000 -149.07811 -140.50925 8.56886 2.96067 -141.42935 1132.00835
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|
625.0000 -149.80918 -141.58701 8.22217 3.03652 -140.21574 1119.91841
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|
630.0000 -152.12811 -141.63090 10.49721 2.90511 -142.31820 1055.87685
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|
635.0000 -152.78169 -143.27920 9.50250 2.88210 -142.68632 1080.05240
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640.0000 -149.50176 -141.03291 8.46886 2.92763 -141.95794 1103.00135
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645.0000 -148.10083 -138.86523 9.23559 3.05122 -139.98055 1176.28171
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650.0000 -150.44148 -141.76302 8.67846 3.07760 -139.55835 1250.18086
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655.0000 -150.84674 -140.21878 10.62796 2.98528 -141.03550 1161.58762
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|
660.0000 -148.06813 -140.11375 7.95438 3.04674 -140.05215 1148.01572
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|
665.0000 -150.61098 -141.98712 8.62386 3.04114 -140.14176 1165.30174
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670.0000 -151.03255 -142.07928 8.95326 2.94846 -141.62464 1083.18441
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|
675.0000 -154.26750 -143.87128 10.39622 2.88353 -142.66349 1082.64143
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|
680.0000 -150.30187 -141.73723 8.56464 2.88543 -142.63315 1090.39774
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|
685.0000 -153.06057 -145.00895 8.05163 2.87050 -142.87201 1051.85560
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690.0000 -151.69673 -142.51063 9.18610 2.81636 -143.73821 1013.42776
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|
695.0000 -151.21631 -142.56366 8.65265 2.95054 -141.59130 1109.84469
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|
700.0000 -152.34475 -143.53578 8.80897 2.84423 -143.29236 1054.62082
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|
705.0000 -151.38133 -142.46104 8.92029 2.87248 -142.84039 1077.80811
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710.0000 -149.98744 -139.75847 10.22897 2.93582 -141.82688 1102.27830
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715.0000 -151.26795 -140.65107 10.61688 3.01569 -140.54894 1194.87104
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720.0000 -150.28100 -141.74060 8.54039 2.98139 -141.09777 1142.70883
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|
725.0000 -149.36738 -141.03497 8.33241 2.96081 -141.42707 1101.80246
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730.0000 -151.57162 -142.03758 9.53404 2.91956 -142.08704 1088.24604
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735.0000 -151.19589 -142.59825 8.59764 2.88080 -142.70713 1079.66030
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740.0000 -151.64359 -142.08267 9.56092 2.92387 -142.01813 1105.06289
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745.0000 -147.89543 -140.35345 7.54198 2.96264 -141.39772 1127.28118
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750.0000 -148.95522 -139.85760 9.09762 2.99283 -140.91471 1122.92438
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FREEZING PROCESS: loop number 4 T-loop= 1065.0000000000000
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main_MD> interactions number 4 at Temperature= 1065.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.67031 -6.52377 1.19827
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force_rgl> df(natom) 1.93246 -0.02013 0.14465
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755.0000 -151.49978 -142.48386 9.01592 2.89334 -142.50660 1055.79335
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760.0000 -150.65458 -141.85916 8.79541 2.90916 -142.25336 1078.46814
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765.0000 -151.33998 -141.39980 9.94017 2.95668 -141.49316 1129.49992
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770.0000 -151.73697 -143.71903 8.01794 2.95054 -141.59142 1166.04575
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|
775.0000 -154.35806 -145.61307 8.74500 2.75591 -144.70549 992.05663
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780.0000 -153.91790 -146.43749 7.48041 2.65658 -146.29476 914.54874
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785.0000 -150.72612 -141.28505 9.44108 2.79517 -144.07733 984.81349
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790.0000 -151.18413 -141.70536 9.47877 2.97614 -141.18173 1130.09833
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|
795.0000 -150.14749 -141.65881 8.48867 2.94542 -141.67334 1094.20786
|
|
800.0000 -151.94824 -143.87308 8.07516 2.92664 -141.97375 1113.59443
|
|
805.0000 -151.22166 -143.44464 7.77702 2.74899 -144.81615 945.71762
|
|
810.0000 -151.37961 -141.86636 9.51325 2.92940 -141.92967 1107.12983
|
|
815.0000 -152.42309 -143.37815 9.04494 2.88385 -142.65834 1064.89963
|
|
820.0000 -150.55694 -142.24442 8.31251 2.90347 -142.34441 1085.64236
|
|
825.0000 -152.06449 -143.84066 8.22382 2.87902 -142.73571 1059.10443
|
|
830.0000 -152.19517 -143.58696 8.60822 2.81739 -143.72177 1030.68298
|
|
835.0000 -151.98192 -142.10272 9.87920 2.84244 -143.32093 1058.08622
|
|
840.0000 -152.24564 -142.89679 9.34885 2.88658 -142.61475 1082.23671
|
|
845.0000 -151.41599 -142.50220 8.91380 2.87957 -142.72692 1118.57009
|
|
850.0000 -150.88145 -141.51203 9.36941 2.94367 -141.70132 1126.42116
|
|
855.0000 -150.24627 -141.11698 9.12929 2.94789 -141.63371 1122.80865
|
|
860.0000 -151.29351 -142.06246 9.23105 2.96627 -141.33975 1102.65296
|
|
865.0000 -151.99433 -144.20750 7.78683 2.83825 -143.38797 1051.42510
|
|
870.0000 -151.65409 -141.88956 9.76452 2.95038 -141.59394 1092.45830
|
|
875.0000 -151.48284 -141.47559 10.00725 2.90248 -142.36030 1068.06687
|
|
880.0000 -151.72296 -142.92299 8.79998 2.87753 -142.75956 1096.21084
|
|
885.0000 -150.99865 -142.03553 8.96312 2.87230 -142.84312 1064.48669
|
|
890.0000 -149.60095 -140.37353 9.22742 2.96096 -141.42462 1149.92994
|
|
895.0000 -151.80033 -141.71319 10.08714 3.01249 -140.60023 1146.40658
|
|
900.0000 -152.27807 -144.44061 7.83746 2.85512 -143.11807 1042.40205
|
|
905.0000 -151.78019 -143.02322 8.75697 2.83983 -143.36273 1048.03717
|
|
910.0000 -151.71367 -144.63026 7.08341 2.76278 -144.59555 997.34196
|
|
915.0000 -152.76083 -144.61190 8.14893 2.77984 -144.32253 999.96177
|
|
920.0000 -154.27493 -146.38014 7.89478 2.68549 -145.83214 957.24045
|
|
925.0000 -154.58419 -145.96156 8.62263 2.62530 -146.79518 904.95042
|
|
930.0000 -151.68210 -144.29399 7.38811 2.72510 -145.19838 966.67085
|
|
935.0000 -152.35431 -142.80833 9.54598 2.82435 -143.61039 1023.68513
|
|
940.0000 -151.47320 -140.83469 10.63850 2.91891 -142.09745 1131.79689
|
|
945.0000 -152.46474 -145.53995 6.92479 2.88626 -142.61989 1102.13924
|
|
950.0000 -153.46175 -145.03590 8.42585 2.72433 -145.21070 958.65525
|
|
955.0000 -152.55808 -143.73464 8.82344 2.71796 -145.31258 954.75160
|
|
960.0000 -152.71781 -145.08367 7.63414 2.76092 -144.62530 991.55154
|
|
965.0000 -153.29694 -144.63136 8.66558 2.74161 -144.93422 962.36091
|
|
970.0000 -150.93660 -141.64193 9.29466 2.89081 -142.54712 1068.98737
|
|
975.0000 -150.22393 -140.76015 9.46378 2.99146 -140.93659 1141.14576
|
|
980.0000 -147.64311 -138.28205 9.36106 3.08254 -139.47933 1177.64605
|
|
985.0000 -150.01599 -138.69892 11.31707 3.21791 -137.31342 1270.03027
|
|
990.0000 -149.76761 -140.12704 9.64057 3.03680 -140.21124 1186.76787
|
|
995.0000 -150.40942 -140.85182 9.55759 3.06056 -139.83097 1158.52876
|
|
1000.0000 -151.85924 -141.27846 10.58078 3.00283 -140.75464 1154.45840
|
|
FREEZING PROCESS: loop number 5 T-loop= 1040.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1040.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30987 -3.83679 -4.49012
|
|
force_rgl> df(natom) -1.75848 2.98556 -0.42990
|
|
1005.0000 -152.57249 -144.32580 8.24668 2.95296 -141.55260 1118.42861
|
|
1010.0000 -151.75584 -143.58793 8.16791 2.82408 -143.61467 1024.08030
|
|
1015.0000 -150.07724 -142.61257 7.46467 2.80386 -143.93822 1033.42532
|
|
1020.0000 -150.94738 -143.33863 7.60875 2.84281 -143.31512 1038.03233
|
|
1025.0000 -151.62211 -140.50581 11.11630 2.90656 -142.29496 1074.41438
|
|
1030.0000 -151.34302 -141.77111 9.57191 2.99412 -140.89409 1134.73672
|
|
1035.0000 -150.91088 -141.93789 8.97298 2.91831 -142.10698 1103.34749
|
|
1040.0000 -149.97520 -140.51757 9.45763 3.06570 -139.74876 1190.67917
|
|
1045.0000 -150.92806 -142.21123 8.71684 2.91097 -142.22448 1117.09839
|
|
1050.0000 -152.01978 -142.59054 9.42924 2.89157 -142.53493 1096.40563
|
|
1055.0000 -152.42346 -142.59730 9.82616 2.90766 -142.27749 1079.93674
|
|
1060.0000 -152.56361 -144.60645 7.95716 2.75376 -144.73977 976.85485
|
|
1065.0000 -152.03380 -142.81552 9.21827 2.86146 -143.01665 1054.10276
|
|
1070.0000 -153.03969 -144.96715 8.07254 2.78806 -144.19105 1017.92484
|
|
1075.0000 -152.34400 -142.93931 9.40469 2.74621 -144.86063 984.95787
|
|
1080.0000 -153.99003 -144.75155 9.23848 2.74387 -144.89809 1023.47545
|
|
1085.0000 -152.44546 -143.00960 9.43586 2.79870 -144.02073 1024.43681
|
|
1090.0000 -151.04058 -140.63989 10.40069 2.92468 -142.00514 1125.65010
|
|
1095.0000 -152.67474 -143.97479 8.69995 2.87612 -142.78211 1064.24458
|
|
1100.0000 -150.95662 -141.17428 9.78234 2.89796 -142.43268 1092.36073
|
|
1105.0000 -150.25196 -141.17846 9.07350 3.00375 -140.73997 1178.25037
|
|
1110.0000 -151.67510 -143.95403 7.72107 2.93666 -141.81346 1092.57195
|
|
1115.0000 -152.69729 -145.03952 7.65777 2.79560 -144.07033 1027.53557
|
|
1120.0000 -150.74416 -143.22139 7.52278 2.74966 -144.80542 989.35588
|
|
1125.0000 -153.30048 -145.60776 7.69272 2.75532 -144.71495 1006.80171
|
|
1130.0000 -154.00637 -146.39477 7.61160 2.67068 -146.06916 909.00954
|
|
1135.0000 -151.24313 -142.85883 8.38430 2.79001 -144.15982 995.96915
|
|
1140.0000 -152.67767 -143.35579 9.32189 2.86397 -142.97649 1070.32407
|
|
1145.0000 -152.18192 -143.50507 8.67685 2.79123 -144.14033 1019.41882
|
|
1150.0000 -149.47812 -141.36524 8.11288 2.90031 -142.39504 1086.02873
|
|
1155.0000 -153.04641 -143.77925 9.26716 2.91087 -142.22613 1090.58275
|
|
1160.0000 -152.72216 -142.99483 9.72733 2.86311 -142.99020 1073.64438
|
|
1165.0000 -150.62764 -141.72138 8.90625 2.93578 -141.82748 1099.09517
|
|
1170.0000 -151.64771 -142.60516 9.04255 2.93409 -141.85451 1078.24223
|
|
1175.0000 -153.05976 -143.86518 9.19459 2.93593 -141.82515 1091.14778
|
|
1180.0000 -152.51974 -143.59288 8.92686 2.86515 -142.95760 1013.06156
|
|
1185.0000 -151.80164 -144.26981 7.53183 2.75089 -144.78580 945.00339
|
|
1190.0000 -152.54556 -143.88298 8.66258 2.81072 -143.82847 1005.38846
|
|
1195.0000 -151.15740 -143.38681 7.77059 2.79023 -144.15636 1024.96422
|
|
1200.0000 -152.43115 -144.05343 8.37772 2.83362 -143.46200 1022.51269
|
|
1205.0000 -153.12891 -144.91084 8.21807 2.76429 -144.57135 991.55683
|
|
1210.0000 -154.72334 -145.16482 9.55852 2.74360 -144.90241 964.11793
|
|
1215.0000 -153.49135 -145.42168 8.06967 2.71170 -145.41281 977.21763
|
|
1220.0000 -151.62612 -143.91596 7.71016 2.76081 -144.62702 981.87032
|
|
1225.0000 -150.44608 -141.72292 8.72316 2.85813 -143.06988 1048.09899
|
|
1230.0000 -150.25803 -141.77087 8.48716 2.89698 -142.44831 1068.00068
|
|
1235.0000 -150.49244 -142.14656 8.34588 2.86811 -142.91031 1022.84990
|
|
1240.0000 -150.69598 -143.31989 7.37609 2.87880 -142.73927 1042.80374
|
|
1245.0000 -149.82903 -140.41635 9.41268 2.94255 -141.71915 1097.58728
|
|
1250.0000 -153.32763 -145.26357 8.06406 2.85449 -143.12823 1079.30334
|
|
FREEZING PROCESS: loop number 6 T-loop= 1015.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1015.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27469 -2.14369 -0.30647
|
|
force_rgl> df(natom) -0.19850 -2.51746 -0.02232
|
|
1255.0000 -153.85445 -146.49871 7.35574 2.64546 -146.47271 903.83642
|
|
1260.0000 -153.09935 -145.47981 7.61953 2.70370 -145.54082 946.67746
|
|
1265.0000 -155.50989 -148.45671 7.05317 2.63436 -146.65024 889.70784
|
|
1270.0000 -152.71483 -144.99914 7.71569 2.63594 -146.62497 894.20902
|
|
1275.0000 -152.72229 -144.75330 7.96899 2.66629 -146.13938 901.75867
|
|
1280.0000 -153.03105 -144.41887 8.61217 2.72088 -145.26599 966.91434
|
|
1285.0000 -152.68254 -144.66860 8.01394 2.78492 -144.24125 990.32485
|
|
1290.0000 -152.59871 -142.71695 9.88176 2.83635 -143.41842 1037.23109
|
|
1295.0000 -151.97718 -143.56242 8.41476 2.85334 -143.14652 1079.45891
|
|
1300.0000 -152.44444 -145.43172 7.01272 2.73213 -145.08587 992.55845
|
|
1305.0000 -154.07996 -146.76152 7.31844 2.64313 -146.51000 915.40138
|
|
1310.0000 -152.69856 -144.86262 7.83594 2.67146 -146.05663 935.37242
|
|
1315.0000 -152.41175 -144.19068 8.22107 2.79243 -144.12106 1033.89941
|
|
1320.0000 -150.68402 -141.25628 9.42774 2.88046 -142.71264 1051.68943
|
|
1325.0000 -152.49264 -143.50931 8.98334 2.91108 -142.22273 1083.65673
|
|
1330.0000 -152.60951 -143.86206 8.74745 2.82460 -143.60646 1026.00652
|
|
1335.0000 -149.29911 -141.58506 7.71406 2.84571 -143.26866 1049.06438
|
|
1340.0000 -150.00976 -140.58909 9.42067 2.96447 -141.36846 1124.00351
|
|
1345.0000 -151.54510 -143.95253 7.59257 2.91179 -142.21140 1101.68138
|
|
1350.0000 -152.87720 -144.91050 7.96670 2.82826 -143.54783 1010.44569
|
|
1355.0000 -152.29798 -143.17926 9.11872 2.74664 -144.85382 970.48956
|
|
1360.0000 -152.01925 -144.18396 7.83530 2.78860 -144.18234 1003.31704
|
|
1365.0000 -151.48493 -143.72259 7.76235 2.79817 -144.02921 1012.71429
|
|
1370.0000 -151.79180 -143.22818 8.56362 2.83348 -143.46432 1050.33250
|
|
1375.0000 -150.27225 -141.74691 8.52534 2.94983 -141.60280 1129.70525
|
|
1380.0000 -150.09748 -141.48493 8.61256 2.96987 -141.28211 1116.70257
|
|
1385.0000 -153.65199 -144.52199 9.13000 2.84364 -143.30180 1034.15661
|
|
1390.0000 -151.92311 -144.81390 7.10920 2.75890 -144.65756 1006.00269
|
|
1395.0000 -151.74191 -144.15202 7.58989 2.78375 -144.26006 976.59698
|
|
1400.0000 -150.91061 -140.72428 10.18633 2.91546 -142.15267 1081.40084
|
|
1405.0000 -149.83785 -141.70164 8.13622 2.95125 -141.57997 1121.78049
|
|
1410.0000 -150.78885 -143.13217 7.65668 2.93725 -141.80399 1099.93454
|
|
1415.0000 -152.99014 -145.15003 7.84012 2.77488 -144.40192 1014.94171
|
|
1420.0000 -152.59658 -146.05575 6.54083 2.66847 -146.10443 913.61318
|
|
1425.0000 -153.22000 -145.34376 7.87625 2.77201 -144.44779 995.20070
|
|
1430.0000 -153.04841 -144.72318 8.32523 2.75312 -144.75004 996.91566
|
|
1435.0000 -152.41469 -143.71409 8.70060 2.82544 -143.59289 1055.74107
|
|
1440.0000 -151.88093 -143.15551 8.72542 2.79961 -144.00620 1025.78559
|
|
1445.0000 -152.41416 -144.14236 8.27181 2.85067 -143.18923 1061.88427
|
|
1450.0000 -153.29074 -144.31818 8.97256 2.75153 -144.77546 1000.73539
|
|
1455.0000 -152.73672 -143.58631 9.15041 2.81257 -143.79881 1023.14977
|
|
1460.0000 -153.34159 -145.39644 7.94515 2.73023 -145.11635 983.14592
|
|
1465.0000 -151.57937 -142.40312 9.17625 2.79428 -144.09160 1033.81405
|
|
1470.0000 -152.91942 -144.84867 8.07076 2.85077 -143.18771 1056.26892
|
|
1475.0000 -154.29784 -146.01852 8.27932 2.76384 -144.57862 1003.41508
|
|
1480.0000 -155.78891 -147.33303 8.45588 2.64365 -146.50158 950.51261
|
|
1485.0000 -153.38148 -146.03790 7.34357 2.61780 -146.91519 880.42337
|
|
1490.0000 -151.59395 -144.61086 6.98309 2.79495 -144.08073 1046.81802
|
|
1495.0000 -154.46628 -145.77228 8.69400 2.73322 -145.06843 983.78687
|
|
1500.0000 -152.11874 -143.72446 8.39428 2.81013 -143.83795 1001.26968
|
|
FREEZING PROCESS: loop number 7 T-loop= 990.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 990.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.88637 2.90583 1.68358
|
|
force_rgl> df(natom) -1.87726 -2.46847 -0.23214
|
|
1505.0000 -152.21720 -144.03061 8.18659 2.73110 -145.10238 940.18868
|
|
1510.0000 -150.67648 -142.20299 8.47349 2.81441 -143.76940 1011.31174
|
|
1515.0000 -152.72182 -144.47369 8.24813 2.76902 -144.49563 998.73618
|
|
1520.0000 -153.48035 -145.78442 7.69593 2.69969 -145.60488 958.89027
|
|
1525.0000 -153.20593 -144.21925 8.98668 2.80046 -143.99270 1043.63557
|
|
1530.0000 -154.06884 -145.20620 8.86264 2.73473 -145.04439 979.31053
|
|
1535.0000 -153.15403 -145.44827 7.70576 2.69733 -145.64279 942.58102
|
|
1540.0000 -153.87801 -145.50388 8.37413 2.72493 -145.20116 971.72877
|
|
1545.0000 -154.51870 -145.26913 9.24957 2.72671 -145.17258 975.20933
|
|
1550.0000 -151.65801 -143.80486 7.85315 2.79820 -144.02879 988.89886
|
|
1555.0000 -153.45022 -146.29646 7.15376 2.71375 -145.38005 909.75033
|
|
1560.0000 -152.03752 -145.35144 6.68608 2.70154 -145.57529 927.93684
|
|
1565.0000 -153.73206 -144.12422 9.60784 2.78399 -144.25623 1004.21916
|
|
1570.0000 -153.82987 -144.88051 8.94936 2.75226 -144.76392 995.13906
|
|
1575.0000 -152.82255 -146.06714 6.75541 2.70634 -145.49859 932.45656
|
|
1580.0000 -152.12533 -144.33688 7.78845 2.74314 -144.90979 991.40007
|
|
1585.0000 -153.11048 -143.77156 9.33892 2.76881 -144.49908 987.18028
|
|
1590.0000 -151.59717 -144.10403 7.49314 2.80092 -143.98532 1005.70284
|
|
1595.0000 -152.98719 -145.39514 7.59205 2.78036 -144.31428 985.17752
|
|
1600.0000 -153.31478 -146.21278 7.10199 2.66843 -146.10507 899.01145
|
|
1605.0000 -153.76680 -145.84373 7.92307 2.64474 -146.48420 896.97673
|
|
1610.0000 -154.02024 -146.94473 7.07551 2.65220 -146.36485 900.38708
|
|
1615.0000 -151.58516 -144.62885 6.95631 2.69659 -145.65457 940.56227
|
|
1620.0000 -153.40453 -144.71460 8.68993 2.77505 -144.39912 987.11410
|
|
1625.0000 -153.24747 -143.55452 9.69295 2.79625 -144.06007 1013.65920
|
|
1630.0000 -153.21333 -144.63188 8.58145 2.78736 -144.20225 997.99215
|
|
1635.0000 -152.33172 -144.70277 7.62896 2.71641 -145.33746 966.20902
|
|
1640.0000 -153.77054 -144.53201 9.23853 2.74101 -144.94390 971.73158
|
|
1645.0000 -154.01222 -146.62847 7.38375 2.76710 -144.52645 992.51204
|
|
1650.0000 -152.42749 -144.22050 8.20699 2.71248 -145.40029 918.54065
|
|
1655.0000 -153.78796 -145.17050 8.61745 2.71382 -145.37893 950.39570
|
|
1660.0000 -153.13616 -145.17220 7.96396 2.68353 -145.86348 945.38339
|
|
1665.0000 -152.93126 -145.80635 7.12491 2.73068 -145.10914 949.73470
|
|
1670.0000 -153.65661 -145.08208 8.57453 2.67236 -146.04231 891.12808
|
|
1675.0000 -154.02006 -146.26097 7.75909 2.69618 -145.66118 925.66221
|
|
1680.0000 -153.44703 -145.73321 7.71382 2.71721 -145.32469 947.84761
|
|
1685.0000 -152.85810 -145.52837 7.32973 2.71571 -145.34861 964.93902
|
|
1690.0000 -152.43628 -145.15039 7.28589 2.70090 -145.58556 929.43661
|
|
1695.0000 -153.65660 -145.19216 8.46444 2.75265 -144.75764 1003.00973
|
|
1700.0000 -153.97521 -146.89084 7.08438 2.69256 -145.71902 947.80579
|
|
1705.0000 -152.93497 -144.81475 8.12022 2.62174 -146.85217 883.26671
|
|
1710.0000 -153.57830 -145.32872 8.24958 2.76769 -144.51700 989.01668
|
|
1715.0000 -152.87610 -143.62810 9.24800 2.76872 -144.50055 1014.67612
|
|
1720.0000 -153.31525 -143.18109 10.13416 2.81988 -143.68195 1033.61000
|
|
1725.0000 -153.63065 -145.23094 8.39972 2.82273 -143.63639 1051.65081
|
|
1730.0000 -153.52073 -146.51912 7.00161 2.67101 -146.06377 925.58639
|
|
1735.0000 -152.63473 -144.12339 8.51135 2.78045 -144.31278 979.49560
|
|
1740.0000 -152.74734 -144.54325 8.20408 2.78341 -144.26547 969.16597
|
|
1745.0000 -151.93180 -144.19507 7.73672 2.77754 -144.35940 1020.23792
|
|
1750.0000 -152.63800 -143.99243 8.64557 2.81679 -143.73135 1016.82263
|
|
FREEZING PROCESS: loop number 8 T-loop= 965.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 965.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.52372 0.53557 -0.24556
|
|
force_rgl> df(natom) -0.96511 4.01684 -2.61668
|
|
1755.0000 -151.78359 -143.11790 8.66569 2.85528 -143.11559 1072.17457
|
|
1760.0000 -151.93913 -142.53124 9.40789 2.82670 -143.57288 1003.09890
|
|
1765.0000 -151.78445 -144.53190 7.25255 2.81087 -143.82610 1028.45882
|
|
1770.0000 -152.46074 -144.81328 7.64746 2.76639 -144.53772 999.79705
|
|
1775.0000 -152.64105 -145.02295 7.61810 2.75806 -144.67098 976.97241
|
|
1780.0000 -152.31252 -144.27466 8.03786 2.71923 -145.29235 955.13239
|
|
1785.0000 -152.46424 -144.46670 7.99754 2.71426 -145.37190 944.05495
|
|
1790.0000 -151.88048 -144.20256 7.67791 2.76156 -144.61502 981.17866
|
|
1795.0000 -154.71167 -145.79626 8.91540 2.82661 -143.57429 1054.12553
|
|
1800.0000 -152.36090 -145.17054 7.19036 2.74584 -144.86653 996.90133
|
|
1805.0000 -152.22425 -144.25734 7.96691 2.70523 -145.51626 964.93642
|
|
1810.0000 -151.74487 -145.78533 5.95954 2.78506 -144.23911 988.82841
|
|
1815.0000 -152.50233 -143.17289 9.32944 2.85312 -143.15013 1046.00855
|
|
1820.0000 -152.10212 -143.55086 8.55126 2.84767 -143.23724 1035.34196
|
|
1825.0000 -151.17630 -143.83818 7.33812 2.77489 -144.40173 1000.06441
|
|
1830.0000 -152.56368 -143.98552 8.57817 2.83394 -143.45691 1051.83324
|
|
1835.0000 -152.13763 -143.26862 8.86901 2.80282 -143.95488 984.87298
|
|
1840.0000 -151.03246 -143.60113 7.43133 2.80599 -143.90420 1010.12334
|
|
1845.0000 -153.37023 -144.41670 8.95354 2.80670 -143.89283 1031.91517
|
|
1850.0000 -152.91636 -144.40997 8.50639 2.77258 -144.43870 1025.19039
|
|
1855.0000 -155.03193 -147.08092 7.95101 2.75520 -144.71679 979.58628
|
|
1860.0000 -154.17381 -146.48110 7.69271 2.62791 -146.75338 905.34074
|
|
1865.0000 -152.24971 -143.45951 8.79020 2.69909 -145.61462 945.36283
|
|
1870.0000 -152.28157 -143.79498 8.48659 2.81367 -143.78125 1027.85987
|
|
1875.0000 -152.04643 -143.14778 8.89865 2.84180 -143.33115 1039.07635
|
|
1880.0000 -150.41960 -143.16086 7.25874 2.83018 -143.51708 1010.49592
|
|
1885.0000 -152.45090 -144.21204 8.23886 2.84780 -143.23525 1024.64209
|
|
1890.0000 -152.61268 -145.20524 7.40744 2.73844 -144.98489 950.87981
|
|
1895.0000 -152.10463 -145.05196 7.05267 2.70541 -145.51345 964.26249
|
|
1900.0000 -154.83061 -147.07839 7.75222 2.64296 -146.51260 887.59648
|
|
1905.0000 -154.05077 -147.02325 7.02752 2.64384 -146.49856 917.21601
|
|
1910.0000 -153.73124 -146.74190 6.98935 2.61611 -146.94222 899.16804
|
|
1915.0000 -152.84269 -144.68582 8.15687 2.68599 -145.82419 934.97009
|
|
1920.0000 -153.69206 -145.20637 8.48569 2.75061 -144.79017 979.79393
|
|
1925.0000 -153.37028 -144.67168 8.69860 2.78069 -144.30898 1034.65547
|
|
1930.0000 -153.47145 -146.37499 7.09647 2.67940 -145.92954 938.44295
|
|
1935.0000 -154.29132 -147.63223 6.65909 2.64485 -146.48243 909.96709
|
|
1940.0000 -153.90013 -146.50955 7.39058 2.59055 -147.35124 887.58805
|
|
1945.0000 -154.47110 -146.36399 8.10711 2.66877 -146.09972 933.13786
|
|
1950.0000 -154.17363 -146.10599 8.06764 2.67554 -145.99129 961.01976
|
|
1955.0000 -154.05036 -146.53272 7.51763 2.65105 -146.38322 929.97427
|
|
1960.0000 -153.02113 -145.08643 7.93470 2.70145 -145.57684 945.47038
|
|
1965.0000 -152.50431 -144.82980 7.67451 2.74108 -144.94273 948.26345
|
|
1970.0000 -153.16871 -142.76967 10.39904 2.73905 -144.97525 975.04556
|
|
1975.0000 -152.22402 -144.85341 7.37060 2.82270 -143.63677 1042.83710
|
|
1980.0000 -152.90142 -145.33312 7.56830 2.67096 -146.06467 928.16602
|
|
1985.0000 -154.89213 -146.50002 8.39212 2.68654 -145.81540 945.40495
|
|
1990.0000 -152.49641 -143.93658 8.55983 2.69290 -145.71364 943.14684
|
|
1995.0000 -152.82969 -142.91737 9.91232 2.80773 -143.87628 1001.20652
|
|
2000.0000 -153.33711 -145.45427 7.88283 2.82058 -143.67073 1005.29981
|
|
FREEZING PROCESS: loop number 9 T-loop= 940.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 940.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.22986 1.36478 4.14100
|
|
force_rgl> df(natom) -4.31111 -1.22698 2.60269
|
|
2005.0000 -153.46420 -146.07847 7.38573 2.71174 -145.41221 945.81513
|
|
2010.0000 -152.41992 -144.81766 7.60226 2.70809 -145.47053 937.57493
|
|
2015.0000 -154.34643 -146.02026 8.32617 2.72515 -145.19760 948.11462
|
|
2020.0000 -152.61164 -143.65646 8.95518 2.79642 -144.05722 1014.71941
|
|
2025.0000 -153.11846 -144.31524 8.80323 2.78961 -144.16631 1018.78882
|
|
2030.0000 -154.02879 -145.03397 8.99482 2.77474 -144.40411 1017.61814
|
|
2035.0000 -153.08680 -144.51270 8.57410 2.72199 -145.24809 963.29241
|
|
2040.0000 -155.73010 -146.82332 8.90678 2.73034 -145.11454 929.12984
|
|
2045.0000 -153.70436 -145.81588 7.88848 2.63778 -146.59555 908.51861
|
|
2050.0000 -153.09146 -144.70593 8.38553 2.68038 -145.91394 926.07189
|
|
2055.0000 -151.99491 -144.13121 7.86370 2.79852 -144.02369 1011.11799
|
|
2060.0000 -153.39658 -143.94667 9.44991 2.87345 -142.82481 1078.51428
|
|
2065.0000 -153.49675 -144.72653 8.77022 2.78146 -144.29672 996.93083
|
|
2070.0000 -152.68523 -145.97604 6.70919 2.70752 -145.47971 943.97388
|
|
2075.0000 -150.65984 -144.58766 6.07218 2.69482 -145.68293 918.16799
|
|
2080.0000 -152.55725 -144.17372 8.38353 2.69890 -145.61753 914.46308
|
|
2085.0000 -153.80666 -145.73810 8.06856 2.69948 -145.60826 938.83159
|
|
2090.0000 -152.58846 -145.23569 7.35277 2.77372 -144.42046 1001.85496
|
|
2095.0000 -152.04709 -143.84891 8.19818 2.78931 -144.17108 1019.43000
|
|
2100.0000 -153.93642 -146.58312 7.35330 2.72555 -145.19114 992.43693
|
|
2105.0000 -153.63897 -147.21701 6.42196 2.62007 -146.87896 897.86207
|
|
2110.0000 -154.22760 -146.26008 7.96752 2.60080 -147.18723 850.35435
|
|
2115.0000 -152.59592 -145.37292 7.22300 2.70738 -145.48187 939.97325
|
|
2120.0000 -155.23328 -147.00679 8.22649 2.64906 -146.41497 945.00217
|
|
2125.0000 -153.78523 -146.06172 7.72351 2.66857 -146.10293 936.74534
|
|
2130.0000 -155.74000 -147.48184 8.25816 2.62470 -146.80474 915.20125
|
|
2135.0000 -154.83358 -148.29097 6.54262 2.57817 -147.54932 858.47563
|
|
2140.0000 -153.92237 -146.59243 7.32994 2.55549 -147.91220 865.29064
|
|
2145.0000 -155.36828 -147.75528 7.61300 2.59109 -147.34262 902.62574
|
|
2150.0000 -154.12510 -146.09108 8.03402 2.63623 -146.62035 928.73730
|
|
2155.0000 -154.19853 -147.44573 6.75280 2.57326 -147.62781 856.51306
|
|
2160.0000 -154.59183 -146.97506 7.61677 2.57064 -147.66974 848.44379
|
|
2165.0000 -154.75294 -146.77236 7.98058 2.66101 -146.22379 925.01215
|
|
2170.0000 -153.10540 -146.17466 6.93073 2.65609 -146.30249 925.26130
|
|
2175.0000 -153.59266 -145.71413 7.87853 2.65651 -146.29584 939.04296
|
|
2180.0000 -155.09008 -146.68557 8.40451 2.66894 -146.09694 934.45369
|
|
2185.0000 -154.70070 -146.04846 8.65225 2.67318 -146.02910 941.15515
|
|
2190.0000 -153.59751 -146.29793 7.29958 2.65061 -146.39022 907.59124
|
|
2195.0000 -153.42089 -147.05561 6.36528 2.62539 -146.79372 923.63374
|
|
2200.0000 -153.13117 -145.98456 7.14661 2.59458 -147.28668 888.24334
|
|
2205.0000 -153.37117 -146.23853 7.13264 2.66186 -146.21024 942.12619
|
|
2210.0000 -154.05551 -147.14514 6.91037 2.64715 -146.44558 872.36952
|
|
2215.0000 -152.94476 -146.08459 6.86017 2.69590 -145.66567 951.88848
|
|
2220.0000 -154.58329 -147.76269 6.82060 2.62689 -146.76976 865.54227
|
|
2225.0000 -153.76748 -147.03803 6.72946 2.62415 -146.81354 905.72410
|
|
2230.0000 -154.80945 -147.85270 6.95676 2.58611 -147.42226 910.63324
|
|
2235.0000 -152.61240 -144.27257 8.33983 2.70630 -145.49921 940.26056
|
|
2240.0000 -152.17602 -145.19004 6.98598 2.72828 -145.14754 943.63557
|
|
2245.0000 -153.59275 -145.88680 7.70595 2.70103 -145.58354 938.31002
|
|
2250.0000 -152.85376 -143.91557 8.93819 2.71122 -145.42052 938.74285
|
|
FREEZING PROCESS: loop number 10 T-loop= 915.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 915.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.21750 -1.03434 0.56169
|
|
force_rgl> df(natom) -0.79390 1.04369 -0.88790
|
|
2255.0000 -153.60270 -145.14066 8.46204 2.74945 -144.80876 984.70938
|
|
2260.0000 -154.75316 -145.99750 8.75566 2.71160 -145.41445 960.60358
|
|
2265.0000 -152.60755 -143.90508 8.70247 2.76604 -144.54335 989.88080
|
|
2270.0000 -153.93154 -145.21858 8.71296 2.73963 -144.96594 970.98530
|
|
2275.0000 -154.85708 -145.28093 9.57615 2.71557 -145.35095 958.80143
|
|
2280.0000 -154.09890 -146.82522 7.27368 2.62408 -146.81476 880.93349
|
|
2285.0000 -153.29895 -146.05068 7.24827 2.65333 -146.34671 911.37413
|
|
2290.0000 -154.46643 -146.23149 8.23494 2.67102 -146.06361 904.39379
|
|
2295.0000 -155.12026 -147.63588 7.48438 2.60799 -147.07215 881.31813
|
|
2300.0000 -155.53240 -145.93081 9.60160 2.64911 -146.41431 928.26489
|
|
2305.0000 -153.06249 -146.01846 7.04403 2.68947 -145.76849 937.67775
|
|
2310.0000 -153.85077 -145.56849 8.28229 2.68637 -145.81808 955.14248
|
|
2315.0000 -152.25077 -145.07011 7.18066 2.74738 -144.84200 975.20958
|
|
2320.0000 -152.08954 -144.10219 7.98734 2.72332 -145.22695 952.68565
|
|
2325.0000 -153.89056 -146.57691 7.31366 2.72659 -145.17459 964.32454
|
|
2330.0000 -153.57090 -146.48568 7.08522 2.60726 -147.08386 879.65205
|
|
2335.0000 -153.57451 -146.47486 7.09965 2.63212 -146.68610 881.35289
|
|
2340.0000 -154.54280 -147.33972 7.20308 2.65519 -146.31696 932.50825
|
|
2345.0000 -154.67506 -148.19370 6.48136 2.62698 -146.76833 883.24768
|
|
2350.0000 -154.48505 -147.92862 6.55642 2.54067 -148.14924 813.85391
|
|
2355.0000 -153.79057 -144.73318 9.05739 2.64913 -146.41394 910.31450
|
|
2360.0000 -154.22466 -147.40835 6.81631 2.70261 -145.55831 935.87562
|
|
2365.0000 -154.90844 -148.28029 6.62814 2.53317 -148.26927 852.33850
|
|
2370.0000 -154.16092 -146.28212 7.87880 2.57815 -147.54961 885.12291
|
|
2375.0000 -153.28385 -147.03443 6.24942 2.63158 -146.69480 890.36985
|
|
2380.0000 -154.21109 -147.18382 7.02727 2.66514 -146.15781 914.26791
|
|
2385.0000 -154.91064 -146.55580 8.35484 2.61552 -146.95174 885.80181
|
|
2390.0000 -153.90307 -146.56132 7.34176 2.67415 -146.01361 941.83022
|
|
2395.0000 -154.82128 -147.56000 7.26128 2.61779 -146.91536 898.23036
|
|
2400.0000 -153.56224 -147.22101 6.34123 2.66761 -146.11823 928.64310
|
|
2405.0000 -155.62870 -148.08240 7.54630 2.55965 -147.84556 868.58021
|
|
2410.0000 -154.39672 -148.31416 6.08255 2.53736 -148.20217 851.98609
|
|
2415.0000 -156.13173 -148.17307 7.95866 2.61828 -146.90758 916.82082
|
|
2420.0000 -156.40274 -149.92409 6.47865 2.47777 -149.15560 848.14363
|
|
2425.0000 -154.00240 -146.30429 7.69811 2.50760 -148.67848 817.17491
|
|
2430.0000 -154.79500 -145.86475 8.93025 2.66604 -146.14329 941.07940
|
|
2435.0000 -153.91257 -146.02616 7.88641 2.63340 -146.66555 902.38733
|
|
2440.0000 -155.24580 -147.83946 7.40634 2.65407 -146.33496 912.90910
|
|
2445.0000 -153.38051 -146.62029 6.76021 2.63106 -146.70307 908.01033
|
|
2450.0000 -155.04077 -148.11246 6.92831 2.57383 -147.61867 860.49667
|
|
2455.0000 -153.24142 -146.05484 7.18659 2.60377 -147.13971 891.01075
|
|
2460.0000 -154.41975 -146.35676 8.06299 2.67607 -145.98285 940.08695
|
|
2465.0000 -154.93622 -147.07246 7.86376 2.62983 -146.72279 913.84987
|
|
2470.0000 -153.72606 -145.25328 8.47278 2.67494 -146.00104 935.76776
|
|
2475.0000 -154.36400 -146.00578 8.35822 2.75210 -144.76644 1009.33351
|
|
2480.0000 -154.65886 -147.98526 6.67359 2.62072 -146.86841 892.89963
|
|
2485.0000 -154.81519 -147.83520 6.97999 2.54097 -148.14449 802.24219
|
|
2490.0000 -154.04813 -146.80740 7.24073 2.54247 -148.12053 873.87413
|
|
2495.0000 -155.14876 -147.37567 7.77309 2.59563 -147.26999 886.38593
|
|
2500.0000 -152.38713 -144.23297 8.15417 2.65666 -146.29350 917.11721
|
|
FREEZING PROCESS: loop number 11 T-loop= 890.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 890.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.48495 1.15405 -0.95125
|
|
force_rgl> df(natom) -2.08953 -1.17898 2.08023
|
|
2505.0000 -151.50884 -144.47334 7.03550 2.74603 -144.86348 984.59772
|
|
2510.0000 -153.40859 -145.66107 7.74752 2.72829 -145.14731 968.34388
|
|
2515.0000 -154.34005 -146.13451 8.20554 2.65858 -146.26277 919.06823
|
|
2520.0000 -153.18362 -145.87954 7.30407 2.70024 -145.59622 972.40886
|
|
2525.0000 -153.88443 -146.25277 7.63166 2.67993 -145.92112 942.69386
|
|
2530.0000 -152.95034 -145.63671 7.31363 2.70714 -145.48576 926.04631
|
|
2535.0000 -154.56518 -147.48234 7.08284 2.66149 -146.21614 907.03957
|
|
2540.0000 -153.62327 -147.21340 6.40987 2.60411 -147.13419 879.78117
|
|
2545.0000 -153.43958 -147.15207 6.28751 2.62744 -146.76097 883.76026
|
|
2550.0000 -155.14336 -148.27852 6.86484 2.56409 -147.77461 880.45566
|
|
2555.0000 -154.97782 -149.22439 5.75343 2.47907 -149.13486 777.85705
|
|
2560.0000 -154.63100 -146.48588 8.14512 2.57782 -147.55494 860.16056
|
|
2565.0000 -153.51450 -144.48607 9.02842 2.72125 -145.25994 965.67844
|
|
2570.0000 -154.40031 -147.00125 7.39906 2.66791 -146.11339 953.16363
|
|
2575.0000 -153.41243 -145.72189 7.69054 2.67115 -146.06160 941.68442
|
|
2580.0000 -152.07345 -145.55148 6.52196 2.67503 -145.99959 919.38130
|
|
2585.0000 -153.87869 -146.68562 7.19307 2.68065 -145.90963 962.77364
|
|
2590.0000 -154.18254 -147.11518 7.06736 2.64560 -146.47043 882.83575
|
|
2595.0000 -154.83427 -147.49560 7.33867 2.61181 -147.01109 854.70727
|
|
2600.0000 -155.21519 -146.53630 8.67889 2.60767 -147.07723 902.26366
|
|
2605.0000 -153.74045 -146.23841 7.50204 2.63176 -146.69192 891.29427
|
|
2610.0000 -154.50657 -147.77405 6.73252 2.62490 -146.80153 898.36469
|
|
2615.0000 -153.62394 -148.06624 5.55770 2.60065 -147.18955 859.99616
|
|
2620.0000 -156.27350 -149.39952 6.87398 2.53542 -148.23323 845.43231
|
|
2625.0000 -155.96243 -149.49008 6.47235 2.48875 -148.98001 812.04092
|
|
2630.0000 -153.91724 -146.68383 7.23341 2.52763 -148.35787 815.99983
|
|
2635.0000 -155.11076 -147.23201 7.87874 2.58853 -147.38352 880.14238
|
|
2640.0000 -154.04759 -146.05922 7.98837 2.67504 -145.99929 962.90691
|
|
2645.0000 -153.28628 -145.58624 7.70004 2.68128 -145.89957 940.05095
|
|
2650.0000 -155.04514 -147.48693 7.55821 2.63083 -146.70670 912.16059
|
|
2655.0000 -155.46729 -147.44104 8.02625 2.58829 -147.38735 874.63811
|
|
2660.0000 -154.76350 -146.85484 7.90866 2.64465 -146.48564 894.82170
|
|
2665.0000 -154.16465 -146.57249 7.59216 2.63514 -146.63775 904.97828
|
|
2670.0000 -154.18655 -146.26219 7.92437 2.62506 -146.79901 905.92799
|
|
2675.0000 -155.67948 -148.23828 7.44120 2.63453 -146.64749 908.45612
|
|
2680.0000 -155.52503 -149.00264 6.52240 2.51463 -148.56597 819.64443
|
|
2685.0000 -155.58754 -148.73401 6.85353 2.50952 -148.64760 829.17454
|
|
2690.0000 -155.07157 -147.98566 7.08591 2.56054 -147.83138 880.08512
|
|
2695.0000 -153.14478 -146.86576 6.27902 2.56444 -147.76889 850.29019
|
|
2700.0000 -153.35936 -145.90228 7.45708 2.63674 -146.61209 933.20795
|
|
2705.0000 -152.89629 -145.89195 7.00434 2.67117 -146.06130 911.18413
|
|
2710.0000 -154.05430 -145.53032 8.52398 2.68458 -145.84666 916.16150
|
|
2715.0000 -153.15073 -145.59108 7.55965 2.69062 -145.75005 894.96439
|
|
2720.0000 -155.62293 -146.61478 9.00815 2.64244 -146.52100 930.06234
|
|
2725.0000 -154.77959 -146.63750 8.14209 2.61493 -146.96113 895.02331
|
|
2730.0000 -153.48075 -148.05108 5.42967 2.59817 -147.22928 876.14372
|
|
2735.0000 -154.17731 -147.51762 6.65969 2.57609 -147.58250 837.15852
|
|
2740.0000 -154.76785 -145.99998 8.76787 2.67549 -145.99209 907.78204
|
|
2745.0000 -155.62728 -147.81019 7.81708 2.56717 -147.72525 891.57694
|
|
2750.0000 -154.77639 -145.72385 9.05254 2.57872 -147.54051 892.95526
|
|
FREEZING PROCESS: loop number 12 T-loop= 865.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 865.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.54520 -0.55110 0.07738
|
|
force_rgl> df(natom) -1.11944 -1.02907 -2.99613
|
|
2755.0000 -155.33739 -147.85036 7.48703 2.59351 -147.30387 879.45262
|
|
2760.0000 -154.47056 -147.61389 6.85667 2.53091 -148.30536 836.70153
|
|
2765.0000 -155.12515 -149.49763 5.62752 2.51653 -148.53556 808.47703
|
|
2770.0000 -154.82053 -149.08647 5.73406 2.50311 -148.75016 798.71026
|
|
2775.0000 -156.02396 -149.48303 6.54094 2.45166 -149.57338 764.59691
|
|
2780.0000 -154.69642 -148.53029 6.16613 2.52305 -148.43121 815.38660
|
|
2785.0000 -155.00516 -148.01369 6.99147 2.51972 -148.48443 829.05545
|
|
2790.0000 -155.18456 -147.60898 7.57557 2.51548 -148.55240 843.11431
|
|
2795.0000 -156.73876 -149.32665 7.41211 2.52406 -148.41506 852.85881
|
|
2800.0000 -155.92055 -148.41353 7.50702 2.49319 -148.90893 816.13606
|
|
2805.0000 -153.55747 -146.47172 7.08575 2.58130 -147.49923 857.16055
|
|
2810.0000 -155.19039 -147.77862 7.41177 2.58792 -147.39330 846.60702
|
|
2815.0000 -154.24783 -147.02292 7.22491 2.56153 -147.81554 823.97412
|
|
2820.0000 -153.34719 -146.62531 6.72188 2.67209 -146.04660 919.00298
|
|
2825.0000 -153.56450 -145.70778 7.85673 2.66129 -146.21931 951.38031
|
|
2830.0000 -155.21531 -147.40489 7.81042 2.64503 -146.47949 900.65555
|
|
2835.0000 -154.93714 -147.50212 7.43501 2.56313 -147.78987 868.30598
|
|
2840.0000 -155.99908 -149.31194 6.68715 2.54904 -148.01541 869.73769
|
|
2845.0000 -154.26420 -146.62894 7.63526 2.57207 -147.64689 855.82073
|
|
2850.0000 -153.84730 -145.50759 8.33971 2.66472 -146.16446 936.50312
|
|
2855.0000 -154.80295 -146.99848 7.80447 2.67462 -146.00613 932.51238
|
|
2860.0000 -155.67259 -149.56632 6.10627 2.53654 -148.21542 804.10672
|
|
2865.0000 -155.62078 -149.13067 6.49011 2.46977 -149.28375 760.87553
|
|
2870.0000 -155.60367 -148.04575 7.55791 2.47036 -149.27416 791.45365
|
|
2875.0000 -156.45741 -149.71114 6.74627 2.50259 -148.75864 815.82172
|
|
2880.0000 -155.46707 -148.11436 7.35271 2.49015 -148.95768 814.29798
|
|
2885.0000 -155.57029 -148.92679 6.64350 2.54851 -148.02387 864.90772
|
|
2890.0000 -154.59739 -147.61549 6.98190 2.54781 -148.03500 836.59139
|
|
2895.0000 -155.56534 -148.46451 7.10083 2.57164 -147.65369 848.09689
|
|
2900.0000 -155.71749 -148.36714 7.35035 2.52912 -148.33404 833.85623
|
|
2905.0000 -156.34093 -147.98099 8.35994 2.59998 -147.20028 881.32305
|
|
2910.0000 -155.51404 -147.08889 8.42515 2.61312 -146.99004 894.54255
|
|
2915.0000 -153.69538 -145.72793 7.96745 2.63613 -146.62191 898.40636
|
|
2920.0000 -154.39661 -147.07648 7.32013 2.70931 -145.45097 964.09341
|
|
2925.0000 -153.93259 -147.85183 6.08075 2.53733 -148.20265 822.78452
|
|
2930.0000 -153.98141 -146.53997 7.44144 2.60702 -147.08760 883.59366
|
|
2935.0000 -153.93390 -147.07382 6.86008 2.59198 -147.32828 861.71285
|
|
2940.0000 -153.60459 -147.66146 5.94314 2.61058 -147.03066 886.20174
|
|
2945.0000 -156.59044 -147.28450 9.30594 2.59463 -147.28598 879.96724
|
|
2950.0000 -155.45749 -148.28695 7.17054 2.58383 -147.45872 869.74288
|
|
2955.0000 -154.71506 -148.22707 6.48800 2.53316 -148.26950 833.75713
|
|
2960.0000 -156.12890 -147.87483 8.25407 2.54693 -148.04919 850.09395
|
|
2965.0000 -153.70682 -147.15652 6.55030 2.62012 -146.87805 910.64386
|
|
2970.0000 -156.08525 -149.21165 6.87360 2.53620 -148.22088 860.17081
|
|
2975.0000 -157.46836 -150.12409 7.34426 2.46340 -149.38555 791.34133
|
|
2980.0000 -154.53013 -148.48681 6.04333 2.48537 -149.03406 806.80325
|
|
2985.0000 -153.19299 -146.83567 6.35733 2.58750 -147.39998 868.20495
|
|
2990.0000 -154.54111 -147.08282 7.45829 2.60713 -147.08591 858.65967
|
|
2995.0000 -153.36727 -144.92244 8.44484 2.67915 -145.93367 918.94067
|
|
3000.0000 -152.57024 -144.71937 7.85087 2.78251 -144.27989 982.87056
|
|
FREEZING PROCESS: loop number 13 T-loop= 840.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 840.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.33505 -0.37765 1.82237
|
|
force_rgl> df(natom) 2.46972 -1.21435 -3.35819
|
|
3005.0000 -153.06027 -145.49567 7.56460 2.78734 -144.20259 995.85693
|
|
3010.0000 -154.20527 -147.56315 6.64213 2.61014 -147.03772 859.09793
|
|
3015.0000 -155.45690 -147.82216 7.63474 2.61289 -146.99369 888.16198
|
|
3020.0000 -154.79076 -148.19369 6.59708 2.53959 -148.16654 864.03408
|
|
3025.0000 -154.60366 -146.71536 7.88830 2.57663 -147.57390 859.02675
|
|
3030.0000 -151.98141 -144.88496 7.09645 2.70018 -145.59706 972.36938
|
|
3035.0000 -154.52646 -146.80093 7.72553 2.64513 -146.47798 909.08998
|
|
3040.0000 -155.51116 -148.33313 7.17803 2.59312 -147.31005 892.72497
|
|
3045.0000 -156.05401 -148.86973 7.18428 2.50008 -148.79865 822.33415
|
|
3050.0000 -154.75749 -147.36258 7.39492 2.56337 -147.78601 880.37905
|
|
3055.0000 -155.35773 -148.20067 7.15706 2.53854 -148.18333 838.94963
|
|
3060.0000 -154.85153 -147.35785 7.49368 2.59083 -147.34674 895.85219
|
|
3065.0000 -153.77258 -147.89083 5.88174 2.55129 -147.97936 830.97375
|
|
3070.0000 -154.94905 -148.06848 6.88056 2.55757 -147.87886 851.25749
|
|
3075.0000 -154.43925 -147.49437 6.94487 2.57953 -147.52745 833.76099
|
|
3080.0000 -155.14849 -148.43660 6.71189 2.52370 -148.42086 801.72936
|
|
3085.0000 -154.50513 -147.29376 7.21136 2.59311 -147.31020 879.87142
|
|
3090.0000 -156.17883 -149.68360 6.49523 2.52865 -148.34159 840.89624
|
|
3095.0000 -156.89951 -150.25694 6.64257 2.43030 -149.91526 756.69823
|
|
3100.0000 -155.82752 -149.53348 6.29405 2.39648 -150.45639 739.72064
|
|
3105.0000 -155.52847 -149.61034 5.91813 2.45388 -149.53785 775.96110
|
|
3110.0000 -156.32515 -148.65877 7.66638 2.48916 -148.97346 786.59647
|
|
3115.0000 -156.19467 -148.93953 7.25514 2.52996 -148.32058 845.92011
|
|
3120.0000 -155.13927 -149.71293 5.42634 2.47370 -149.22074 803.00024
|
|
3125.0000 -157.82925 -151.31005 6.51920 2.38465 -150.64556 748.82068
|
|
3130.0000 -156.37182 -150.56350 5.80832 2.35691 -151.08939 727.73433
|
|
3135.0000 -154.82517 -148.70673 6.11843 2.46380 -149.37920 759.45855
|
|
3140.0000 -155.14949 -147.95903 7.19046 2.54885 -148.01840 834.87521
|
|
3145.0000 -153.41417 -145.17357 8.24061 2.62085 -146.86633 882.67950
|
|
3150.0000 -155.39008 -148.38544 7.00463 2.63900 -146.57602 923.19030
|
|
3155.0000 -156.14240 -149.33973 6.80267 2.53144 -148.29700 835.08045
|
|
3160.0000 -156.42292 -148.74024 7.68268 2.47053 -149.27157 784.69266
|
|
3165.0000 -156.68535 -150.31549 6.36986 2.44412 -149.69408 806.94541
|
|
3170.0000 -157.07808 -150.37867 6.69941 2.37236 -150.84229 750.79428
|
|
3175.0000 -155.61849 -148.82433 6.79416 2.41779 -150.11530 745.75977
|
|
3180.0000 -153.26790 -145.86252 7.40538 2.52214 -148.44578 838.04276
|
|
3185.0000 -154.54704 -147.04342 7.50361 2.66974 -146.08418 938.69725
|
|
3190.0000 -154.00039 -147.15076 6.84963 2.59092 -147.34531 843.24884
|
|
3195.0000 -156.05373 -148.67034 7.38339 2.62238 -146.84188 885.65657
|
|
3200.0000 -156.47316 -149.58402 6.88914 2.52897 -148.33651 836.11692
|
|
3205.0000 -155.20787 -149.15492 6.05295 2.46212 -149.40608 789.15084
|
|
3210.0000 -154.82269 -147.78267 7.04002 2.53572 -148.22848 825.83526
|
|
3215.0000 -156.20042 -148.90205 7.29837 2.52843 -148.34507 835.98548
|
|
3220.0000 -155.09620 -148.65704 6.43915 2.50562 -148.71013 807.07861
|
|
3225.0000 -154.45081 -148.14285 6.30796 2.58069 -147.50903 867.87448
|
|
3230.0000 -156.46700 -148.87769 7.58931 2.51756 -148.51898 797.29950
|
|
3235.0000 -154.85640 -148.67676 6.17964 2.50613 -148.70188 803.54501
|
|
3240.0000 -155.40877 -148.55711 6.85166 2.55439 -147.92972 844.71704
|
|
3245.0000 -155.04874 -148.55937 6.48937 2.51654 -148.53539 816.35890
|
|
3250.0000 -155.28772 -147.29547 7.99225 2.53624 -148.22012 850.96894
|
|
FREEZING PROCESS: loop number 14 T-loop= 815.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 815.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30656 1.02484 1.87081
|
|
force_rgl> df(natom) -0.22667 -1.81663 1.02588
|
|
3255.0000 -156.28653 -149.74420 6.54233 2.52993 -148.32114 822.81391
|
|
3260.0000 -154.25831 -147.96986 6.28845 2.50492 -148.72133 799.24041
|
|
3265.0000 -153.79785 -146.61950 7.17835 2.52810 -148.35041 813.04823
|
|
3270.0000 -154.36090 -147.95638 6.40452 2.57172 -147.65246 860.71235
|
|
3275.0000 -153.72284 -147.19957 6.52327 2.56738 -147.72185 858.38881
|
|
3280.0000 -155.36703 -148.30870 7.05834 2.56075 -147.82796 851.90309
|
|
3285.0000 -154.50032 -148.10120 6.39911 2.51714 -148.52574 838.02342
|
|
3290.0000 -155.09550 -148.04741 7.04809 2.55663 -147.89396 840.60608
|
|
3295.0000 -155.42579 -148.96197 6.46382 2.54019 -148.15695 836.74460
|
|
3300.0000 -155.83451 -148.60684 7.22767 2.48520 -149.03674 810.46469
|
|
3305.0000 -154.06232 -148.16874 5.89359 2.54861 -148.02231 837.54680
|
|
3310.0000 -154.44060 -148.21731 6.22329 2.53889 -148.17775 795.30251
|
|
3315.0000 -155.99040 -149.33293 6.65747 2.54496 -148.08062 796.56269
|
|
3320.0000 -155.54046 -147.87451 7.66595 2.51454 -148.56729 830.30582
|
|
3325.0000 -155.10272 -148.07134 7.03138 2.56377 -147.77973 829.95456
|
|
3330.0000 -155.15644 -149.08769 6.06875 2.52110 -148.46232 864.71213
|
|
3335.0000 -155.87773 -148.76066 7.11707 2.51873 -148.50030 807.35358
|
|
3340.0000 -154.94423 -148.24651 6.69772 2.49778 -148.83545 794.71878
|
|
3345.0000 -156.14256 -148.42829 7.71428 2.54522 -148.07648 834.83530
|
|
3350.0000 -154.99875 -147.36778 7.63097 2.54442 -148.08927 832.01914
|
|
3355.0000 -156.18809 -148.30856 7.87953 2.54803 -148.03145 872.66797
|
|
3360.0000 -155.15241 -148.41648 6.73592 2.55102 -147.98367 847.51467
|
|
3365.0000 -155.53942 -148.54781 6.99161 2.49103 -148.94356 829.22809
|
|
3370.0000 -156.50653 -149.92368 6.58285 2.46496 -149.36068 763.22946
|
|
3375.0000 -155.76443 -148.81969 6.94474 2.45063 -149.58992 784.87568
|
|
3380.0000 -154.74445 -148.73560 6.00885 2.47667 -149.17320 775.15671
|
|
3385.0000 -155.96086 -149.35647 6.60439 2.49973 -148.80436 809.17203
|
|
3390.0000 -155.92151 -150.51406 5.40745 2.40944 -150.24901 740.19134
|
|
3395.0000 -157.02682 -150.04483 6.98199 2.42800 -149.95201 733.89239
|
|
3400.0000 -155.59492 -148.79569 6.79922 2.46589 -149.34577 772.74972
|
|
3405.0000 -155.38572 -148.06487 7.32085 2.55970 -147.84475 855.57450
|
|
3410.0000 -153.59829 -147.05378 6.54452 2.57401 -147.61592 844.62391
|
|
3415.0000 -155.87310 -148.91688 6.95622 2.62720 -146.76476 884.23762
|
|
3420.0000 -154.26131 -148.18744 6.07388 2.51777 -148.51576 821.65524
|
|
3425.0000 -156.80879 -150.95851 5.85028 2.47860 -149.14247 791.34708
|
|
3430.0000 -155.46806 -149.25410 6.21396 2.41185 -150.21044 755.38261
|
|
3435.0000 -156.54497 -149.52487 7.02010 2.48191 -149.08948 810.20367
|
|
3440.0000 -155.97130 -148.79176 7.17954 2.47336 -149.22624 807.20337
|
|
3445.0000 -155.55980 -149.34420 6.21560 2.48436 -149.05017 814.12890
|
|
3450.0000 -155.65533 -149.51200 6.14333 2.38893 -150.57712 747.31971
|
|
3455.0000 -156.00865 -148.91219 7.09646 2.45487 -149.52214 787.21974
|
|
3460.0000 -155.97350 -149.81170 6.16180 2.47624 -149.18022 811.41343
|
|
3465.0000 -156.40065 -149.70848 6.69216 2.37713 -150.76597 727.67498
|
|
3470.0000 -155.37682 -148.93177 6.44504 2.50650 -148.69593 820.94470
|
|
3475.0000 -157.02881 -148.90401 8.12480 2.50908 -148.65474 848.53142
|
|
3480.0000 -156.35242 -149.43525 6.91717 2.46234 -149.40263 790.68745
|
|
3485.0000 -155.99673 -149.04418 6.95255 2.43516 -149.83752 782.55272
|
|
3490.0000 -154.65388 -147.76815 6.88573 2.54170 -148.13277 813.67880
|
|
3495.0000 -154.87643 -147.45638 7.42006 2.60394 -147.13697 893.00422
|
|
3500.0000 -155.05850 -147.49752 7.56099 2.59924 -147.21214 867.79068
|
|
FREEZING PROCESS: loop number 15 T-loop= 790.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 790.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63931 2.31871 1.25778
|
|
force_rgl> df(natom) 3.56783 3.08328 -2.97135
|
|
3505.0000 -153.37696 -146.28804 7.08892 2.59763 -147.23786 870.91612
|
|
3510.0000 -154.81971 -148.43312 6.38659 2.56313 -147.78993 873.97807
|
|
3515.0000 -156.33963 -149.95954 6.38009 2.51254 -148.59936 847.47781
|
|
3520.0000 -155.86850 -149.97657 5.89194 2.44826 -149.62776 774.37461
|
|
3525.0000 -155.27706 -149.54362 5.73344 2.44072 -149.74851 761.23923
|
|
3530.0000 -154.67731 -147.54051 7.13680 2.47708 -149.16679 804.89750
|
|
3535.0000 -154.04575 -147.73283 6.31292 2.55484 -147.92257 826.64801
|
|
3540.0000 -156.75182 -151.02045 5.73137 2.49618 -148.86105 791.54776
|
|
3545.0000 -155.68986 -150.16693 5.52293 2.34680 -151.25114 697.70109
|
|
3550.0000 -157.07458 -150.69277 6.38181 2.37845 -150.74480 735.97612
|
|
3555.0000 -157.35437 -152.47867 4.87569 2.33640 -151.41755 699.14187
|
|
3560.0000 -156.15637 -150.39051 5.76586 2.35550 -151.11207 729.08140
|
|
3565.0000 -156.17827 -150.74636 5.43191 2.41691 -150.12941 754.84847
|
|
3570.0000 -156.74587 -149.30968 7.43619 2.45148 -149.57632 781.91776
|
|
3575.0000 -154.95667 -148.76646 6.19021 2.52892 -148.33735 840.06634
|
|
3580.0000 -155.92973 -149.09406 6.83567 2.51551 -148.55186 840.78540
|
|
3585.0000 -155.48358 -147.87564 7.60794 2.55658 -147.89468 852.08011
|
|
3590.0000 -154.42679 -149.21741 5.20938 2.50861 -148.66220 813.77063
|
|
3595.0000 -155.01476 -148.74856 6.26620 2.48536 -149.03432 767.53558
|
|
3600.0000 -155.55649 -148.16919 7.38730 2.53800 -148.19195 851.04540
|
|
3605.0000 -154.47335 -148.07128 6.40207 2.51780 -148.51517 844.45041
|
|
3610.0000 -155.79372 -150.03088 5.76284 2.54837 -148.02607 874.55435
|
|
3615.0000 -156.36833 -149.89570 6.47263 2.40904 -150.25535 746.69623
|
|
3620.0000 -155.77525 -148.69240 7.08285 2.50683 -148.69068 800.78818
|
|
3625.0000 -156.69194 -149.86018 6.83176 2.44673 -149.65235 762.83744
|
|
3630.0000 -157.22900 -150.13669 7.09231 2.37798 -150.75224 703.74899
|
|
3635.0000 -156.88193 -150.35996 6.52196 2.41976 -150.08378 777.85718
|
|
3640.0000 -156.87754 -150.65463 6.22291 2.38414 -150.65382 724.01307
|
|
3645.0000 -155.74542 -149.48754 6.25789 2.41966 -150.08543 740.43303
|
|
3650.0000 -154.62873 -148.45562 6.17311 2.52085 -148.46643 833.46358
|
|
3655.0000 -156.34886 -149.60255 6.74630 2.47851 -149.14392 815.00234
|
|
3660.0000 -155.02442 -149.76072 5.26370 2.45064 -149.58982 805.32130
|
|
3665.0000 -157.70158 -151.21697 6.48461 2.35065 -151.18958 718.04711
|
|
3670.0000 -157.05678 -150.84299 6.21378 2.38010 -150.71836 741.78797
|
|
3675.0000 -155.55570 -150.43134 5.12436 2.43445 -149.84883 769.89154
|
|
3680.0000 -155.88436 -149.84320 6.04117 2.45143 -149.57708 795.54186
|
|
3685.0000 -157.33566 -151.04617 6.28949 2.43470 -149.84482 750.00098
|
|
3690.0000 -156.15581 -149.06956 7.08624 2.44721 -149.64457 774.42692
|
|
3695.0000 -153.16598 -147.24584 5.92014 2.50027 -148.79572 794.41540
|
|
3700.0000 -154.86903 -148.06248 6.80656 2.57156 -147.65503 871.72334
|
|
3705.0000 -155.29236 -149.72721 5.56515 2.52223 -148.44432 817.16954
|
|
3710.0000 -154.37703 -147.79666 6.58037 2.53880 -148.17915 835.42014
|
|
3715.0000 -155.12943 -148.22686 6.90257 2.55533 -147.91468 826.76973
|
|
3720.0000 -155.42895 -148.60396 6.82499 2.56664 -147.73375 836.06012
|
|
3725.0000 -156.32103 -149.49092 6.83011 2.45155 -149.57525 774.15969
|
|
3730.0000 -156.25993 -149.58961 6.67032 2.44539 -149.67368 765.85442
|
|
3735.0000 -157.63912 -150.10230 7.53682 2.42216 -150.04536 772.99486
|
|
3740.0000 -155.53279 -149.35616 6.17663 2.46579 -149.34734 786.90551
|
|
3745.0000 -154.66100 -147.86452 6.79649 2.54533 -148.07472 830.35713
|
|
3750.0000 -156.04202 -150.34253 5.69949 2.47998 -149.12032 793.08814
|
|
FREEZING PROCESS: loop number 16 T-loop= 765.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 765.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.29749 -0.68385 -1.34133
|
|
force_rgl> df(natom) 0.82868 1.69730 -1.76612
|
|
3755.0000 -156.13396 -150.05441 6.07955 2.39625 -150.46000 729.57441
|
|
3760.0000 -156.39798 -149.85578 6.54220 2.45021 -149.59672 747.65126
|
|
3765.0000 -156.45815 -149.85963 6.59853 2.44348 -149.70430 771.48218
|
|
3770.0000 -156.38520 -149.94055 6.44465 2.42377 -150.01975 747.89611
|
|
3775.0000 -156.79191 -151.06850 5.72341 2.39882 -150.41885 719.24735
|
|
3780.0000 -156.02528 -150.62688 5.39840 2.40985 -150.24243 760.68541
|
|
3785.0000 -156.93269 -149.89331 7.03938 2.38655 -150.61524 730.74275
|
|
3790.0000 -155.40472 -150.01382 5.39090 2.45136 -149.57824 777.51910
|
|
3795.0000 -155.21559 -149.07061 6.14498 2.45206 -149.56700 784.37422
|
|
3800.0000 -156.22993 -149.85581 6.37412 2.41071 -150.22856 750.38756
|
|
3805.0000 -157.47644 -150.65828 6.81816 2.40221 -150.36456 745.87970
|
|
3810.0000 -156.14184 -149.16981 6.97203 2.42577 -149.98762 769.24921
|
|
3815.0000 -155.93341 -148.52675 7.40666 2.46200 -149.40794 766.96208
|
|
3820.0000 -156.47387 -149.79460 6.67927 2.44964 -149.60578 789.50952
|
|
3825.0000 -156.79123 -150.38719 6.40404 2.44446 -149.68860 794.84307
|
|
3830.0000 -157.01386 -151.16869 5.84516 2.40196 -150.36865 761.10782
|
|
3835.0000 -157.43964 -151.26706 6.17258 2.35154 -151.17533 710.94990
|
|
3840.0000 -155.12998 -148.84235 6.28763 2.42679 -149.97141 775.12292
|
|
3845.0000 -153.77839 -146.75306 7.02533 2.53167 -148.29334 838.58470
|
|
3850.0000 -155.86768 -149.20121 6.66647 2.57636 -147.57818 851.23864
|
|
3855.0000 -156.03799 -150.38791 5.65008 2.40554 -150.31139 758.74042
|
|
3860.0000 -158.34408 -151.09400 7.25007 2.40768 -150.27712 781.69087
|
|
3865.0000 -156.15456 -149.64200 6.51256 2.41261 -150.19828 751.54234
|
|
3870.0000 -157.08986 -150.14855 6.94131 2.43351 -149.86379 766.08876
|
|
3875.0000 -157.55198 -151.52073 6.03124 2.38926 -150.57191 722.21766
|
|
3880.0000 -157.34154 -151.31346 6.02808 2.35329 -151.14743 731.86642
|
|
3885.0000 -156.29410 -149.93593 6.35816 2.35366 -151.14136 727.87391
|
|
3890.0000 -156.56823 -150.27698 6.29125 2.42434 -150.01051 750.64535
|
|
3895.0000 -156.23984 -149.16450 7.07534 2.42715 -149.96556 770.67242
|
|
3900.0000 -156.10542 -150.10601 5.99941 2.45403 -149.53549 768.04593
|
|
3905.0000 -155.72124 -149.01573 6.70551 2.41878 -150.09944 745.81004
|
|
3910.0000 -154.29165 -147.16879 7.12286 2.54229 -148.12337 806.38351
|
|
3915.0000 -154.69743 -148.05608 6.64135 2.53110 -148.30234 825.94888
|
|
3920.0000 -155.15866 -148.97921 6.17945 2.49189 -148.92983 801.75210
|
|
3925.0000 -155.81589 -149.40206 6.41383 2.48562 -149.03014 790.43752
|
|
3930.0000 -155.22806 -149.39407 5.83399 2.47734 -149.16258 785.94995
|
|
3935.0000 -155.58938 -149.74532 5.84407 2.45623 -149.50024 733.14882
|
|
3940.0000 -156.36608 -150.07777 6.28831 2.40612 -150.30204 733.95903
|
|
3945.0000 -155.68987 -149.71258 5.97729 2.45863 -149.46185 796.14584
|
|
3950.0000 -156.07832 -150.80094 5.27738 2.42575 -149.98804 742.97845
|
|
3955.0000 -155.06966 -149.19802 5.87164 2.42420 -150.01280 760.87638
|
|
3960.0000 -155.66062 -149.40309 6.25753 2.46887 -149.29810 784.68960
|
|
3965.0000 -155.81519 -149.73991 6.07528 2.44794 -149.63293 808.25478
|
|
3970.0000 -155.80656 -149.09184 6.71472 2.42469 -150.00495 760.49937
|
|
3975.0000 -158.15991 -153.15640 5.00351 2.39506 -150.47901 766.78778
|
|
3980.0000 -156.70808 -151.79072 4.91736 2.31304 -151.79135 677.89510
|
|
3985.0000 -157.83459 -150.42216 7.41244 2.36991 -150.88151 723.76795
|
|
3990.0000 -155.79916 -149.78114 6.01801 2.39520 -150.47685 757.69978
|
|
3995.0000 -156.48224 -149.97943 6.50281 2.42966 -149.92545 778.64600
|
|
4000.0000 -156.04498 -149.61161 6.43337 2.44186 -149.73022 770.72996
|
|
FREEZING PROCESS: loop number 17 T-loop= 740.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 740.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.16788 -5.88246 3.51604
|
|
force_rgl> df(natom) 1.34779 0.21383 -3.36433
|
|
4005.0000 -156.22022 -149.92607 6.29415 2.42681 -149.97098 745.48260
|
|
4010.0000 -156.69017 -151.27642 5.41375 2.42707 -149.96680 782.38845
|
|
4015.0000 -155.88613 -149.79029 6.09584 2.37909 -150.73462 721.22872
|
|
4020.0000 -157.37476 -151.14888 6.22588 2.40729 -150.28329 748.80587
|
|
4025.0000 -157.94162 -151.08306 6.85856 2.35369 -151.14103 701.40159
|
|
4030.0000 -155.82660 -150.15022 5.67638 2.43412 -149.85411 771.68111
|
|
4035.0000 -156.58315 -150.61662 5.96653 2.42131 -150.05898 745.68774
|
|
4040.0000 -156.76780 -151.21014 5.55766 2.37593 -150.78505 684.03845
|
|
4045.0000 -156.54551 -150.65987 5.88564 2.37124 -150.86015 696.89988
|
|
4050.0000 -157.83587 -151.88711 5.94876 2.32509 -151.59855 687.49949
|
|
4055.0000 -159.01705 -152.97905 6.03800 2.24497 -152.88048 663.24623
|
|
4060.0000 -156.95755 -150.87838 6.07918 2.29926 -152.01177 673.02476
|
|
4065.0000 -157.26103 -150.27319 6.98784 2.36421 -150.97266 703.92852
|
|
4070.0000 -155.88338 -149.43857 6.44481 2.42326 -150.02778 735.51525
|
|
4075.0000 -156.76121 -150.83764 5.92358 2.42446 -150.00857 751.67993
|
|
4080.0000 -155.94853 -149.91414 6.03439 2.42666 -149.97337 759.47182
|
|
4085.0000 -155.32954 -149.83106 5.49848 2.41970 -150.08485 711.61988
|
|
4090.0000 -156.66276 -149.70965 6.95311 2.45274 -149.55622 743.64964
|
|
4095.0000 -154.94355 -149.69117 5.25238 2.42223 -150.04437 765.62669
|
|
4100.0000 -155.98256 -149.73848 6.24408 2.46811 -149.31018 785.97408
|
|
4105.0000 -156.66727 -150.05407 6.61320 2.41191 -150.20944 719.89717
|
|
4110.0000 -156.78378 -150.96424 5.81954 2.41691 -150.12952 758.61113
|
|
4115.0000 -155.85341 -150.01262 5.84078 2.43292 -149.87333 755.46359
|
|
4120.0000 -156.04401 -150.86304 5.18097 2.41482 -150.16280 764.11885
|
|
4125.0000 -156.64778 -150.07826 6.56952 2.40685 -150.29044 731.54916
|
|
4130.0000 -157.92772 -151.31847 6.60926 2.35714 -151.08583 701.86705
|
|
4135.0000 -156.99525 -151.51318 5.48207 2.29770 -152.03674 643.76178
|
|
4140.0000 -156.75821 -151.13790 5.62031 2.36066 -151.02948 707.94872
|
|
4145.0000 -155.66147 -149.79245 5.86901 2.42924 -149.93211 760.55244
|
|
4150.0000 -156.99388 -150.44525 6.54863 2.41981 -150.08309 739.93588
|
|
4155.0000 -156.73474 -150.65975 6.07499 2.38488 -150.64187 747.55420
|
|
4160.0000 -157.76078 -152.28273 5.47806 2.33426 -151.45191 707.75097
|
|
4165.0000 -158.53612 -152.68163 5.85448 2.26082 -152.62690 648.79514
|
|
4170.0000 -157.23825 -151.55076 5.68749 2.26172 -152.61254 652.77626
|
|
4175.0000 -156.47753 -150.80881 5.66872 2.33713 -151.40586 680.71794
|
|
4180.0000 -156.45914 -150.48865 5.97049 2.38519 -150.63696 706.12220
|
|
4185.0000 -155.81724 -149.23259 6.58464 2.43651 -149.81591 764.34723
|
|
4190.0000 -156.66029 -149.58780 7.07248 2.46371 -149.38059 793.00360
|
|
4195.0000 -156.14887 -150.48398 5.66489 2.43909 -149.77463 821.35117
|
|
4200.0000 -155.75903 -148.22986 7.52917 2.44609 -149.66257 791.45780
|
|
4205.0000 -155.92412 -150.24401 5.68010 2.46604 -149.34339 759.76464
|
|
4210.0000 -157.22417 -150.15788 7.06628 2.37872 -150.74051 735.16785
|
|
4215.0000 -157.26664 -151.37422 5.89242 2.37741 -150.76145 735.32146
|
|
4220.0000 -157.31136 -150.55414 6.75722 2.38606 -150.62297 753.24343
|
|
4225.0000 -156.58111 -148.81983 7.76128 2.36879 -150.89939 723.08483
|
|
4230.0000 -155.44285 -148.61573 6.82712 2.49091 -148.94537 812.50583
|
|
4235.0000 -156.47515 -149.79266 6.68249 2.45734 -149.48254 764.94552
|
|
4240.0000 -156.44236 -149.82132 6.62105 2.43133 -149.89864 768.12149
|
|
4245.0000 -157.11698 -150.88309 6.23389 2.38682 -150.61085 749.68241
|
|
4250.0000 -154.97237 -149.39800 5.57437 2.43025 -149.91599 759.29018
|
|
FREEZING PROCESS: loop number 18 T-loop= 715.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 715.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69595 1.74157 3.18561
|
|
force_rgl> df(natom) 1.31581 -0.39416 -2.69558
|
|
4255.0000 -155.69755 -149.60619 6.09137 2.47072 -149.26843 788.53733
|
|
4260.0000 -155.93531 -149.57753 6.35778 2.42970 -149.92487 759.05924
|
|
4265.0000 -156.07643 -150.26154 5.81489 2.41681 -150.13105 768.26482
|
|
4270.0000 -156.11866 -150.80283 5.31584 2.44069 -149.74897 759.58974
|
|
4275.0000 -157.04872 -150.57200 6.47672 2.38296 -150.67259 747.50552
|
|
4280.0000 -158.31915 -151.32431 6.99485 2.38822 -150.58855 731.81068
|
|
4285.0000 -156.41918 -150.01239 6.40679 2.37255 -150.83916 711.22773
|
|
4290.0000 -156.45352 -150.92710 5.52642 2.41274 -150.19610 768.48622
|
|
4295.0000 -155.46869 -149.43662 6.03208 2.39274 -150.51621 743.42469
|
|
4300.0000 -155.93591 -149.79901 6.13690 2.44881 -149.61909 784.41132
|
|
4305.0000 -157.39806 -150.48761 6.91045 2.41124 -150.22022 754.48237
|
|
4310.0000 -157.36716 -151.39121 5.97596 2.39739 -150.44179 739.59149
|
|
4315.0000 -157.75825 -151.93893 5.81932 2.30036 -151.99422 694.56024
|
|
4320.0000 -156.24878 -151.20844 5.04034 2.30812 -151.87000 690.60485
|
|
4325.0000 -156.51847 -149.73004 6.78843 2.41738 -150.12192 745.33402
|
|
4330.0000 -156.70681 -150.56343 6.14338 2.37588 -150.78595 732.52612
|
|
4335.0000 -156.74321 -150.83383 5.90938 2.36274 -150.99613 732.06936
|
|
4340.0000 -156.57412 -150.08536 6.48875 2.38853 -150.58352 752.08457
|
|
4345.0000 -156.92038 -150.86179 6.05859 2.39128 -150.53950 721.16632
|
|
4350.0000 -157.79983 -151.60749 6.19234 2.36275 -150.99604 758.80922
|
|
4355.0000 -157.66999 -150.94648 6.72351 2.33034 -151.51458 697.01819
|
|
4360.0000 -157.87585 -152.95909 4.91676 2.31921 -151.69266 708.49243
|
|
4365.0000 -156.20768 -150.10966 6.09802 2.31394 -151.77694 686.91523
|
|
4370.0000 -156.98948 -150.72871 6.26077 2.41945 -150.08881 781.66504
|
|
4375.0000 -156.25590 -151.43891 4.81699 2.35265 -151.15759 726.20613
|
|
4380.0000 -156.50926 -150.24455 6.26471 2.39821 -150.42863 744.61498
|
|
4385.0000 -156.13881 -149.56061 6.57820 2.39526 -150.47581 746.02467
|
|
4390.0000 -157.14521 -150.60397 6.54124 2.41341 -150.18548 733.24077
|
|
4395.0000 -156.85381 -149.03828 7.81552 2.39382 -150.49895 766.96499
|
|
4400.0000 -156.14372 -150.44435 5.69937 2.43113 -149.90185 757.49058
|
|
4405.0000 -156.92763 -150.71373 6.21390 2.37946 -150.72863 724.18271
|
|
4410.0000 -157.91046 -151.14669 6.76377 2.36949 -150.88819 734.46465
|
|
4415.0000 -158.12533 -152.49637 5.62896 2.32685 -151.57035 706.21589
|
|
4420.0000 -157.84657 -152.36979 5.47678 2.28381 -152.25896 679.51584
|
|
4425.0000 -157.01541 -151.83985 5.17555 2.26578 -152.54751 649.18901
|
|
4430.0000 -156.97109 -150.89933 6.07176 2.34477 -151.28369 696.05454
|
|
4435.0000 -157.24282 -152.20852 5.03430 2.30032 -151.99495 662.87359
|
|
4440.0000 -156.61983 -150.32677 6.29306 2.35937 -151.05012 718.02977
|
|
4445.0000 -156.18098 -150.49299 5.68799 2.39860 -150.42235 755.04976
|
|
4450.0000 -154.90500 -148.08082 6.82418 2.50569 -148.70889 809.22919
|
|
4455.0000 -156.22288 -149.77447 6.44840 2.50355 -148.74319 799.09185
|
|
4460.0000 -157.22134 -149.75398 7.46736 2.39698 -150.44838 738.64876
|
|
4465.0000 -156.78009 -151.09128 5.68881 2.38134 -150.69861 746.51090
|
|
4470.0000 -157.52815 -151.57898 5.94916 2.36139 -151.01774 709.75680
|
|
4475.0000 -157.66221 -152.06019 5.60202 2.33848 -151.38427 713.86500
|
|
4480.0000 -158.70882 -153.01922 5.68960 2.26561 -152.55024 655.07915
|
|
4485.0000 -157.00312 -152.15165 4.85148 2.30316 -151.94941 686.57988
|
|
4490.0000 -156.58449 -150.53259 6.05190 2.35629 -151.09937 710.56500
|
|
4495.0000 -156.48698 -150.76431 5.72267 2.38234 -150.68257 716.44632
|
|
4500.0000 -156.19003 -150.33788 5.85215 2.38471 -150.64465 703.28822
|
|
FREEZING PROCESS: loop number 19 T-loop= 690.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 690.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.89460 -1.10913 0.05130
|
|
force_rgl> df(natom) -1.69826 -0.08688 0.37470
|
|
4505.0000 -156.60593 -150.10543 6.50050 2.39298 -150.51225 743.12396
|
|
4510.0000 -156.84072 -151.25626 5.58446 2.36404 -150.97539 745.13177
|
|
4515.0000 -156.90953 -151.29700 5.61252 2.31530 -151.75514 699.14541
|
|
4520.0000 -156.17615 -151.29160 4.88455 2.36966 -150.88545 723.00997
|
|
4525.0000 -158.28116 -152.54703 5.73413 2.34941 -151.20937 716.70658
|
|
4530.0000 -157.63585 -151.61787 6.01797 2.30578 -151.90755 675.33598
|
|
4535.0000 -157.79689 -152.08905 5.70783 2.30653 -151.89556 706.50216
|
|
4540.0000 -157.22689 -152.35127 4.87562 2.27696 -152.36862 689.89285
|
|
4545.0000 -158.11076 -153.11146 4.99930 2.26829 -152.50740 685.91196
|
|
4550.0000 -158.72099 -153.31233 5.40865 2.24771 -152.83667 650.66775
|
|
4555.0000 -157.86983 -152.85370 5.01613 2.29243 -152.12114 671.31257
|
|
4560.0000 -157.84412 -151.94903 5.89509 2.29233 -152.12269 656.66546
|
|
4565.0000 -156.73947 -150.68719 6.05228 2.37909 -150.73461 739.84991
|
|
4570.0000 -156.28414 -150.88415 5.39999 2.36087 -151.02614 730.45502
|
|
4575.0000 -157.42479 -152.21721 5.20758 2.30007 -151.99884 682.02005
|
|
4580.0000 -158.01151 -152.10869 5.90282 2.31005 -151.83914 697.76907
|
|
4585.0000 -156.35021 -150.55068 5.79953 2.31797 -151.71246 686.69953
|
|
4590.0000 -156.93478 -150.92704 6.00774 2.40018 -150.39719 741.85801
|
|
4595.0000 -156.32774 -150.89865 5.42909 2.34796 -151.23262 675.01369
|
|
4600.0000 -156.54447 -150.46292 6.08155 2.41506 -150.15900 743.12599
|
|
4605.0000 -156.41434 -150.24434 6.16999 2.33740 -151.40160 698.97719
|
|
4610.0000 -158.32736 -153.19370 5.13366 2.36200 -151.00806 710.32550
|
|
4615.0000 -157.51785 -151.76983 5.74802 2.28167 -152.29330 679.13280
|
|
4620.0000 -157.56920 -151.37212 6.19708 2.32053 -151.67150 713.43169
|
|
4625.0000 -156.29821 -150.81719 5.48102 2.36575 -150.94796 732.00762
|
|
4630.0000 -157.44719 -152.32673 5.12046 2.33479 -151.44332 707.49280
|
|
4635.0000 -158.22638 -152.02197 6.20441 2.24633 -152.85874 648.75757
|
|
4640.0000 -158.59381 -152.81804 5.77577 2.29828 -152.02744 702.37113
|
|
4645.0000 -157.08984 -151.43598 5.65387 2.30080 -151.98728 681.49799
|
|
4650.0000 -156.72967 -151.67707 5.05260 2.30447 -151.92853 688.41147
|
|
4655.0000 -157.88220 -152.05264 5.82957 2.32469 -151.60496 690.33456
|
|
4660.0000 -158.16870 -150.60142 7.56728 2.35915 -151.05358 737.79732
|
|
4665.0000 -158.18517 -152.54323 5.64194 2.30988 -151.84195 701.14919
|
|
4670.0000 -158.52866 -152.65465 5.87401 2.25695 -152.68879 641.58111
|
|
4675.0000 -157.95310 -152.29600 5.65710 2.25965 -152.64554 638.55673
|
|
4680.0000 -157.64390 -151.62301 6.02089 2.27139 -152.45781 642.92145
|
|
4685.0000 -157.74284 -152.01447 5.72837 2.32212 -151.64608 688.83777
|
|
4690.0000 -157.93142 -151.34860 6.58282 2.32513 -151.59786 698.80326
|
|
4695.0000 -158.08770 -152.76829 5.31941 2.30842 -151.86521 690.07504
|
|
4700.0000 -157.76050 -152.77363 4.98687 2.23741 -153.00139 638.21709
|
|
4705.0000 -157.57269 -152.22233 5.35035 2.27615 -152.38167 672.63354
|
|
4710.0000 -158.36854 -152.68348 5.68506 2.25526 -152.71579 647.87306
|
|
4715.0000 -157.43884 -151.29777 6.14107 2.26568 -152.54915 660.30140
|
|
4720.0000 -156.53924 -150.76707 5.77218 2.32411 -151.61424 713.98644
|
|
4725.0000 -157.05142 -152.22469 4.82673 2.32226 -151.64382 681.27547
|
|
4730.0000 -156.73292 -151.15653 5.57639 2.34060 -151.35036 693.43590
|
|
4735.0000 -157.70776 -151.81641 5.89136 2.33165 -151.49361 708.84940
|
|
4740.0000 -158.80520 -152.80002 6.00518 2.31309 -151.79058 701.17662
|
|
4745.0000 -157.52147 -152.91612 4.60535 2.26552 -152.55173 679.01419
|
|
4750.0000 -159.08448 -153.08651 5.99797 2.26731 -152.52298 676.03727
|
|
FREEZING PROCESS: loop number 20 T-loop= 665.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 665.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.73026 1.31840 0.71670
|
|
force_rgl> df(natom) 0.92103 -1.68659 7.50822
|
|
4755.0000 -157.55151 -151.50405 6.04746 2.28861 -152.18227 669.96418
|
|
4760.0000 -156.84341 -151.26593 5.57748 2.31811 -151.71027 695.24264
|
|
4765.0000 -157.74917 -151.43388 6.31529 2.31760 -151.71837 693.36479
|
|
4770.0000 -156.66733 -150.79496 5.87238 2.33639 -151.41770 705.30294
|
|
4775.0000 -157.45848 -151.68959 5.76889 2.32747 -151.56054 710.87956
|
|
4780.0000 -157.97361 -152.93233 5.04128 2.30903 -151.85547 668.16077
|
|
4785.0000 -158.65547 -154.17196 4.48352 2.22694 -153.16903 592.03361
|
|
4790.0000 -158.68627 -154.31644 4.36983 2.15640 -154.29759 588.81364
|
|
4795.0000 -158.49770 -153.27055 5.22714 2.18671 -153.81258 582.65844
|
|
4800.0000 -157.39093 -151.89218 5.49875 2.28535 -152.23433 667.25662
|
|
4805.0000 -157.94096 -151.75922 6.18174 2.33888 -151.37798 706.13650
|
|
4810.0000 -156.27358 -150.29255 5.98104 2.35719 -151.08503 722.96061
|
|
4815.0000 -155.98837 -150.78820 5.20017 2.36946 -150.88857 713.86526
|
|
4820.0000 -157.41780 -151.33625 6.08155 2.34927 -151.21174 711.89566
|
|
4825.0000 -157.88074 -151.94198 5.93876 2.30294 -151.95297 673.80916
|
|
4830.0000 -158.29390 -153.44704 4.84685 2.28295 -152.27274 678.96896
|
|
4835.0000 -158.19084 -152.49745 5.69340 2.24723 -152.84437 635.42337
|
|
4840.0000 -157.66868 -151.88097 5.78770 2.29532 -152.07483 662.23881
|
|
4845.0000 -158.41955 -152.84601 5.57355 2.27629 -152.37931 674.27993
|
|
4850.0000 -157.65766 -153.12103 4.53663 2.25078 -152.78755 637.52990
|
|
4855.0000 -158.49882 -152.81061 5.68820 2.23373 -153.06033 640.17426
|
|
4860.0000 -157.45284 -152.06675 5.38609 2.27558 -152.39066 701.13518
|
|
4865.0000 -157.29541 -152.08956 5.20585 2.29792 -152.03332 680.85402
|
|
4870.0000 -158.10032 -151.51392 6.58641 2.33409 -151.45464 700.14560
|
|
4875.0000 -157.57737 -152.14459 5.43278 2.33501 -151.43991 692.11570
|
|
4880.0000 -156.77437 -151.46162 5.31275 2.31695 -151.72879 646.08042
|
|
4885.0000 -157.84135 -152.12404 5.71731 2.29146 -152.13670 662.01861
|
|
4890.0000 -157.24245 -152.37236 4.87009 2.27633 -152.37866 656.73520
|
|
4895.0000 -158.29237 -152.64584 5.64653 2.23486 -153.04226 673.81942
|
|
4900.0000 -159.07246 -153.70746 5.36500 2.21287 -153.39416 626.04490
|
|
4905.0000 -157.19967 -152.07335 5.12632 2.21556 -153.35112 644.83319
|
|
4910.0000 -158.00626 -152.07212 5.93413 2.30279 -151.95532 700.97160
|
|
4915.0000 -158.96300 -153.48780 5.47520 2.24178 -152.93159 625.04452
|
|
4920.0000 -158.84233 -153.74039 5.10194 2.20375 -153.53998 638.06404
|
|
4925.0000 -158.34523 -152.89168 5.45355 2.22442 -153.20921 626.81012
|
|
4930.0000 -159.18314 -153.46117 5.72198 2.24025 -152.95595 637.34484
|
|
4935.0000 -157.36468 -152.10414 5.26054 2.24178 -152.93153 653.32037
|
|
4940.0000 -157.52052 -152.26806 5.25246 2.28382 -152.25885 674.64476
|
|
4945.0000 -157.84316 -152.98798 4.85518 2.24345 -152.90473 635.69724
|
|
4950.0000 -157.98483 -151.89785 6.08698 2.24916 -152.81352 657.64788
|
|
4955.0000 -158.71284 -152.38041 6.33243 2.27598 -152.38428 694.31046
|
|
4960.0000 -157.54081 -152.31250 5.22832 2.27624 -152.38017 682.34063
|
|
4965.0000 -157.84194 -151.89045 5.95149 2.29948 -152.00831 699.91975
|
|
4970.0000 -157.76820 -152.15436 5.61384 2.29194 -152.12892 673.61801
|
|
4975.0000 -156.49144 -151.70386 4.78758 2.32613 -151.58195 682.92563
|
|
4980.0000 -158.48196 -153.00775 5.47422 2.23961 -152.96618 632.87003
|
|
4985.0000 -158.81879 -153.44262 5.37617 2.19976 -153.60381 592.80637
|
|
4990.0000 -157.83858 -153.00159 4.83700 2.22528 -153.19554 647.65318
|
|
4995.0000 -158.05564 -152.45490 5.60074 2.27005 -152.47914 689.92416
|
|
5000.0000 -157.51807 -152.89554 4.62253 2.23952 -152.96761 618.85092
|
|
FREEZING PROCESS: loop number 21 T-loop= 640.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 640.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.15401 -3.33717 0.79167
|
|
force_rgl> df(natom) -0.03265 3.56048 -0.32989
|
|
5005.0000 -158.46570 -153.81090 4.65479 2.23280 -153.07524 624.20421
|
|
5010.0000 -159.45375 -153.83566 5.61809 2.19930 -153.61117 617.63288
|
|
5015.0000 -158.66755 -153.44907 5.21848 2.19951 -153.60779 633.10959
|
|
5020.0000 -158.89565 -153.42536 5.47030 2.19781 -153.63502 612.07268
|
|
5025.0000 -158.62073 -155.02546 3.59527 2.18071 -153.90869 590.39581
|
|
5030.0000 -159.90839 -154.60012 5.30827 2.12818 -154.74909 566.80751
|
|
5035.0000 -159.10214 -154.32068 4.78145 2.14503 -154.47951 582.41843
|
|
5040.0000 -158.74037 -153.78161 4.95876 2.18862 -153.78203 600.90591
|
|
5045.0000 -157.59714 -153.04147 4.55567 2.21326 -153.38788 623.50107
|
|
5050.0000 -157.43947 -151.38741 6.05205 2.28665 -152.21362 663.08161
|
|
5055.0000 -158.04812 -152.09844 5.94968 2.30288 -151.95396 724.73847
|
|
5060.0000 -158.28968 -153.12007 5.16961 2.27389 -152.41784 667.85290
|
|
5065.0000 -156.86064 -151.90285 4.95779 2.29715 -152.04554 654.51144
|
|
5070.0000 -158.26724 -152.93416 5.33307 2.30832 -151.86683 692.01786
|
|
5075.0000 -156.21224 -151.47579 4.73645 2.26780 -152.51514 651.06356
|
|
5080.0000 -157.20154 -152.09967 5.10188 2.28961 -152.16623 669.53315
|
|
5085.0000 -157.59104 -152.54065 5.05039 2.27733 -152.36271 670.74945
|
|
5090.0000 -157.89268 -153.20213 4.69055 2.25190 -152.76966 643.42241
|
|
5095.0000 -159.38311 -153.98530 5.39781 2.22823 -153.14837 636.48398
|
|
5100.0000 -157.38887 -152.91960 4.46927 2.19291 -153.71350 606.98538
|
|
5105.0000 -158.17454 -152.41352 5.76102 2.25198 -152.76829 634.97730
|
|
5110.0000 -158.12815 -152.61542 5.51273 2.27709 -152.36654 667.32195
|
|
5115.0000 -157.61601 -151.94587 5.67014 2.28386 -152.25825 665.57015
|
|
5120.0000 -157.21938 -152.48338 4.73599 2.25621 -152.70058 646.11521
|
|
5125.0000 -157.27170 -151.92268 5.34902 2.26434 -152.57056 638.87348
|
|
5130.0000 -158.69101 -154.03653 4.65449 2.27107 -152.46287 656.12632
|
|
5135.0000 -158.48230 -154.13661 4.34570 2.13404 -154.65542 552.62230
|
|
5140.0000 -157.64001 -152.81491 4.82510 2.22362 -153.22209 625.63018
|
|
5145.0000 -158.21840 -153.11545 5.10295 2.21277 -153.39570 610.41920
|
|
5150.0000 -158.41631 -153.43032 4.98599 2.22335 -153.22644 625.46595
|
|
5155.0000 -158.38102 -153.73912 4.64190 2.21558 -153.35067 593.65192
|
|
5160.0000 -158.76616 -153.09872 5.66744 2.22428 -153.21159 605.84218
|
|
5165.0000 -158.33246 -152.90323 5.42924 2.23234 -153.08259 634.12135
|
|
5170.0000 -158.03267 -152.94773 5.08494 2.24166 -152.93343 633.21728
|
|
5175.0000 -157.29178 -152.53566 4.75612 2.25823 -152.66833 621.66731
|
|
5180.0000 -157.84362 -152.72576 5.11785 2.26098 -152.62434 639.02188
|
|
5185.0000 -158.14760 -153.40194 4.74566 2.23340 -153.06556 628.51415
|
|
5190.0000 -158.32457 -154.03880 4.28577 2.19340 -153.70555 593.54063
|
|
5195.0000 -159.39760 -152.72425 6.67334 2.21668 -153.33313 640.95801
|
|
5200.0000 -157.80906 -152.89969 4.90937 2.24975 -152.80401 647.26253
|
|
5205.0000 -158.12331 -152.60717 5.51614 2.25961 -152.64631 651.12652
|
|
5210.0000 -158.61384 -152.67019 5.94365 2.26213 -152.60590 664.29797
|
|
5215.0000 -158.87173 -153.23780 5.63393 2.25614 -152.70181 660.99981
|
|
5220.0000 -157.85135 -153.68503 4.16632 2.21932 -153.29087 635.66031
|
|
5225.0000 -159.74374 -154.60112 5.14262 2.18810 -153.79035 615.34398
|
|
5230.0000 -158.88620 -155.10934 3.77687 2.11870 -154.90078 552.04249
|
|
5235.0000 -157.77362 -152.23106 5.54256 2.21646 -153.33662 608.33226
|
|
5240.0000 -157.66978 -151.68940 5.98038 2.30606 -151.90307 644.89141
|
|
5245.0000 -157.93279 -152.23825 5.69453 2.30765 -151.87761 658.65005
|
|
5250.0000 -157.12510 -151.71565 5.40945 2.30134 -151.97857 664.23696
|
|
FREEZING PROCESS: loop number 22 T-loop= 615.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 615.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.30428 -1.85870 1.12712
|
|
force_rgl> df(natom) -2.38222 1.21835 -0.81959
|
|
5255.0000 -156.85836 -152.26431 4.59405 2.29813 -152.02989 656.22485
|
|
5260.0000 -158.17748 -152.40967 5.76781 2.24635 -152.85835 625.21291
|
|
5265.0000 -158.04319 -152.72626 5.31693 2.25582 -152.70680 628.45907
|
|
5270.0000 -158.52775 -153.48377 5.04398 2.21560 -153.35043 609.39976
|
|
5275.0000 -158.75282 -153.82508 4.92773 2.20166 -153.57345 596.11633
|
|
5280.0000 -159.64160 -154.75765 4.88394 2.14624 -154.46023 569.74718
|
|
5285.0000 -159.80934 -155.59517 4.21418 2.06527 -155.75574 519.13445
|
|
5290.0000 -159.13664 -154.29737 4.83927 2.11512 -154.95811 556.75683
|
|
5295.0000 -159.24629 -154.87302 4.37327 2.18397 -153.85645 599.11160
|
|
5300.0000 -159.49297 -154.97144 4.52153 2.15161 -154.37419 587.28327
|
|
5305.0000 -158.75156 -153.90163 4.84993 2.16064 -154.22979 566.08369
|
|
5310.0000 -158.34313 -153.71851 4.62462 2.18112 -153.90206 593.04684
|
|
5315.0000 -158.24320 -153.08691 5.15630 2.23187 -153.09000 637.37970
|
|
5320.0000 -158.29443 -153.32857 4.96586 2.20723 -153.48424 604.47854
|
|
5325.0000 -158.00841 -152.91073 5.09768 2.25050 -152.79192 627.76856
|
|
5330.0000 -159.46144 -154.15794 5.30350 2.20251 -153.55990 602.77194
|
|
5335.0000 -158.61098 -154.16224 4.44874 2.16680 -154.13116 587.76480
|
|
5340.0000 -158.64266 -153.69135 4.95131 2.19597 -153.66446 612.30263
|
|
5345.0000 -159.10793 -152.86495 6.24298 2.20017 -153.59724 611.53509
|
|
5350.0000 -159.26556 -154.33881 4.92674 2.21084 -153.42650 648.98931
|
|
5355.0000 -158.09417 -152.97652 5.11765 2.23025 -153.11607 606.20524
|
|
5360.0000 -157.86475 -151.78245 6.08231 2.27921 -152.33271 677.73520
|
|
5365.0000 -157.97418 -152.87105 5.10314 2.23330 -153.06713 647.99537
|
|
5370.0000 -157.92765 -152.52902 5.39863 2.28017 -152.31733 684.12438
|
|
5375.0000 -157.57225 -152.81398 4.75827 2.26599 -152.54411 669.78933
|
|
5380.0000 -158.98295 -152.51864 6.46430 2.28767 -152.19736 699.67314
|
|
5385.0000 -158.59613 -153.33536 5.26077 2.22751 -153.15988 638.25954
|
|
5390.0000 -158.17813 -153.09955 5.07858 2.19363 -153.70199 601.22403
|
|
5395.0000 -159.61066 -154.13535 5.47531 2.17923 -153.93229 621.30322
|
|
5400.0000 -159.02543 -154.69251 4.33292 2.15905 -154.25528 605.51039
|
|
5405.0000 -158.22863 -153.00081 5.22781 2.20444 -153.52903 623.36904
|
|
5410.0000 -157.50171 -152.57554 4.92617 2.21584 -153.34662 633.53465
|
|
5415.0000 -158.20239 -153.03291 5.16948 2.23769 -152.99703 622.44700
|
|
5420.0000 -158.24396 -153.25651 4.98745 2.24006 -152.95901 626.42031
|
|
5425.0000 -157.99029 -153.20689 4.78340 2.24664 -152.85383 625.38202
|
|
5430.0000 -158.91983 -154.00710 4.91273 2.23294 -153.07298 636.64474
|
|
5435.0000 -159.12773 -153.93948 5.18825 2.17404 -154.01543 583.90085
|
|
5440.0000 -158.51471 -153.95181 4.56290 2.19830 -153.62718 599.45539
|
|
5445.0000 -158.74967 -153.90292 4.84675 2.16985 -154.08236 598.37815
|
|
5450.0000 -158.12850 -152.56916 5.55934 2.24428 -152.89147 655.77088
|
|
5455.0000 -158.11297 -154.03762 4.07535 2.22548 -153.19230 624.99143
|
|
5460.0000 -158.39212 -153.85035 4.54177 2.21107 -153.42281 602.80195
|
|
5465.0000 -158.33085 -152.93142 5.39943 2.21141 -153.41747 614.66018
|
|
5470.0000 -157.84074 -152.66972 5.17102 2.25200 -152.76804 614.67527
|
|
5475.0000 -158.44729 -154.16305 4.28424 2.21590 -153.34556 598.67250
|
|
5480.0000 -158.81248 -153.52334 5.28914 2.19407 -153.69490 594.13723
|
|
5485.0000 -158.77964 -154.13084 4.64880 2.17567 -153.98936 595.64788
|
|
5490.0000 -159.08241 -154.37033 4.71208 2.14591 -154.46540 579.08347
|
|
5495.0000 -157.50328 -152.30206 5.20122 2.19787 -153.63414 625.79355
|
|
5500.0000 -157.80549 -153.55234 4.25315 2.23728 -153.00346 637.99820
|
|
FREEZING PROCESS: loop number 23 T-loop= 590.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 590.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.77807 -1.08484 -4.64099
|
|
force_rgl> df(natom) -0.26279 0.33252 -0.50993
|
|
5505.0000 -158.98177 -153.58759 5.39418 2.21179 -153.41132 626.33267
|
|
5510.0000 -158.78298 -152.56291 6.22008 2.23438 -153.04987 627.89271
|
|
5515.0000 -157.96805 -152.89152 5.07653 2.23731 -153.00301 631.31237
|
|
5520.0000 -157.85760 -152.72435 5.13325 2.22626 -153.17986 611.58432
|
|
5525.0000 -158.66076 -152.82854 5.83223 2.25789 -152.67375 665.63478
|
|
5530.0000 -158.35657 -152.07863 6.27794 2.28775 -152.19604 694.77421
|
|
5535.0000 -158.89790 -154.95162 3.94629 2.19245 -153.72081 601.42738
|
|
5540.0000 -158.43459 -154.06305 4.37154 2.15363 -154.34195 571.78304
|
|
5545.0000 -158.06076 -153.15456 4.90619 2.20004 -153.59933 592.18685
|
|
5550.0000 -157.97140 -154.03001 3.94139 2.19763 -153.63794 599.34339
|
|
5555.0000 -159.27568 -154.67404 4.60164 2.10554 -155.11138 532.24876
|
|
5560.0000 -159.68120 -155.27010 4.41110 2.10964 -155.04575 524.48211
|
|
5565.0000 -159.26804 -154.63482 4.63321 2.12031 -154.87503 557.99886
|
|
5570.0000 -159.29437 -154.87802 4.41635 2.14010 -154.55843 562.41050
|
|
5575.0000 -157.40795 -153.16519 4.24275 2.18755 -153.79912 592.99620
|
|
5580.0000 -159.20670 -153.86972 5.33699 2.22884 -153.13848 639.80373
|
|
5585.0000 -158.39732 -154.27285 4.12448 2.17458 -154.00671 598.00840
|
|
5590.0000 -158.73818 -153.88072 4.85745 2.15571 -154.30862 573.12446
|
|
5595.0000 -159.53191 -154.89055 4.64136 2.15832 -154.26686 569.88418
|
|
5600.0000 -158.92013 -154.60141 4.31872 2.15159 -154.37459 576.25488
|
|
5605.0000 -158.33243 -153.43186 4.90057 2.17198 -154.04840 610.66441
|
|
5610.0000 -159.86385 -155.03549 4.82836 2.14757 -154.43889 606.32622
|
|
5615.0000 -159.48318 -154.64549 4.83769 2.11785 -154.91444 582.37710
|
|
5620.0000 -158.76683 -153.69754 5.06929 2.15156 -154.37500 579.47378
|
|
5625.0000 -158.56986 -154.32645 4.24341 2.20023 -153.59630 597.59353
|
|
5630.0000 -159.48710 -154.91681 4.57029 2.12368 -154.82110 525.38065
|
|
5635.0000 -160.20959 -155.85984 4.34975 2.10968 -155.04511 547.07581
|
|
5640.0000 -160.03588 -155.26911 4.76677 2.08892 -155.37731 532.64810
|
|
5645.0000 -159.09656 -154.53090 4.56566 2.10696 -155.08857 546.78006
|
|
5650.0000 -159.00051 -153.82883 5.17168 2.13642 -154.61721 571.32223
|
|
5655.0000 -158.96900 -154.50504 4.46396 2.17269 -154.03699 610.09272
|
|
5660.0000 -159.37442 -154.33682 5.03760 2.11188 -155.00997 563.37623
|
|
5665.0000 -159.31630 -154.79223 4.52407 2.14818 -154.42908 577.73968
|
|
5670.0000 -158.15652 -154.25475 3.90177 2.12863 -154.74199 569.01058
|
|
5675.0000 -159.24763 -154.71322 4.53441 2.14632 -154.45890 563.52986
|
|
5680.0000 -158.16479 -154.50587 3.65892 2.16520 -154.15685 578.83289
|
|
5685.0000 -158.66663 -153.99410 4.67253 2.14744 -154.44103 564.91625
|
|
5690.0000 -158.37910 -153.26530 5.11380 2.22166 -153.25339 641.23602
|
|
5695.0000 -158.92923 -153.73962 5.18961 2.18252 -153.87975 602.38429
|
|
5700.0000 -159.43204 -154.68101 4.75103 2.14520 -154.47676 588.03353
|
|
5705.0000 -158.57159 -153.86905 4.70254 2.16181 -154.21103 581.77447
|
|
5710.0000 -159.11308 -154.30736 4.80572 2.16690 -154.12967 581.20327
|
|
5715.0000 -159.57845 -155.10889 4.46955 2.12605 -154.78324 560.56659
|
|
5720.0000 -159.70142 -153.94255 5.75888 2.14873 -154.42037 570.77092
|
|
5725.0000 -159.02217 -154.38067 4.64151 2.15741 -154.28151 587.51514
|
|
5730.0000 -159.11444 -154.48010 4.63434 2.14350 -154.50393 570.18744
|
|
5735.0000 -158.64945 -153.80166 4.84779 2.14588 -154.46588 552.71601
|
|
5740.0000 -159.45637 -154.66852 4.78785 2.12192 -154.84924 546.75932
|
|
5745.0000 -158.93175 -154.06961 4.86214 2.15137 -154.37806 564.08490
|
|
5750.0000 -158.31297 -153.45569 4.85728 2.20069 -153.58903 601.70230
|
|
FREEZING PROCESS: loop number 24 T-loop= 565.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 565.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.44913 -1.33297 3.39911
|
|
force_rgl> df(natom) 2.62339 0.38370 -3.68355
|
|
5755.0000 -158.32989 -153.86597 4.46392 2.16982 -154.08293 590.36165
|
|
5760.0000 -158.93182 -154.32569 4.60613 2.15835 -154.26647 572.53763
|
|
5765.0000 -159.46110 -155.94921 3.51188 2.08972 -155.36451 550.42456
|
|
5770.0000 -160.23509 -156.25502 3.98007 2.05387 -155.93815 512.21534
|
|
5775.0000 -160.79688 -155.94392 4.85297 2.05996 -155.84065 528.42924
|
|
5780.0000 -160.08670 -155.45237 4.63433 2.05289 -155.95372 522.81546
|
|
5785.0000 -159.62737 -155.40878 4.21859 2.11754 -154.91934 577.27251
|
|
5790.0000 -159.18074 -155.07857 4.10217 2.09934 -155.21054 564.31270
|
|
5795.0000 -159.33783 -153.88430 5.45353 2.11907 -154.89489 543.75240
|
|
5800.0000 -159.69797 -155.37460 4.32337 2.12307 -154.83089 572.48488
|
|
5805.0000 -159.95102 -155.02012 4.93090 2.11186 -155.01026 551.45961
|
|
5810.0000 -160.42238 -155.38875 5.03363 2.11904 -154.89541 562.51072
|
|
5815.0000 -159.30887 -154.85855 4.45031 2.07427 -155.61161 515.12702
|
|
5820.0000 -158.20479 -153.02765 5.17715 2.13476 -154.64390 552.66229
|
|
5825.0000 -159.11203 -154.48220 4.62982 2.19052 -153.75163 599.87630
|
|
5830.0000 -159.07164 -154.11968 4.95195 2.14963 -154.40585 562.42016
|
|
5835.0000 -158.36766 -154.10977 4.25789 2.16476 -154.16380 562.20217
|
|
5840.0000 -159.31848 -155.44118 3.87730 2.14837 -154.42613 550.00238
|
|
5845.0000 -160.29774 -155.05391 5.24383 2.11020 -155.03679 544.86015
|
|
5850.0000 -159.50032 -155.16858 4.33174 2.11982 -154.88282 571.91224
|
|
5855.0000 -158.46218 -155.02817 3.43401 2.07771 -155.55658 513.87061
|
|
5860.0000 -159.54622 -155.49532 4.05090 2.11838 -154.90590 539.57611
|
|
5865.0000 -159.02491 -154.58058 4.44434 2.09883 -155.21869 530.72902
|
|
5870.0000 -159.42298 -155.16808 4.25489 2.12813 -154.74990 559.06657
|
|
5875.0000 -160.24101 -155.74291 4.49809 2.07787 -155.55406 530.51936
|
|
5880.0000 -159.06886 -154.80046 4.26840 2.11564 -154.94969 547.15772
|
|
5885.0000 -160.91153 -155.97908 4.93245 2.07593 -155.58518 543.77145
|
|
5890.0000 -159.75426 -155.13156 4.62270 2.06826 -155.70783 538.86909
|
|
5895.0000 -160.03115 -155.54741 4.48374 2.08838 -155.38588 566.03038
|
|
5900.0000 -161.49780 -156.55408 4.94372 2.04353 -156.10352 550.37745
|
|
5905.0000 -160.07375 -156.29272 3.78102 2.02547 -156.39241 529.26050
|
|
5910.0000 -160.65787 -156.28382 4.37405 2.03094 -156.30501 526.88474
|
|
5915.0000 -160.56981 -155.69616 4.87365 2.04747 -156.04053 536.66692
|
|
5920.0000 -160.50368 -156.54001 3.96368 2.04750 -156.03997 538.77075
|
|
5925.0000 -159.72986 -155.51464 4.21522 2.05301 -155.95180 536.50446
|
|
5930.0000 -159.44925 -155.33103 4.11823 2.08202 -155.48765 538.69221
|
|
5935.0000 -158.77763 -154.21748 4.56015 2.15704 -154.28729 624.98949
|
|
5940.0000 -159.03770 -154.45413 4.58357 2.12338 -154.82587 579.33967
|
|
5945.0000 -158.35932 -153.95970 4.39962 2.17224 -154.04421 598.83134
|
|
5950.0000 -159.06971 -154.33401 4.73570 2.15620 -154.30076 580.83051
|
|
5955.0000 -158.80692 -154.53856 4.26836 2.12731 -154.76298 565.58580
|
|
5960.0000 -159.05634 -154.39856 4.65777 2.14198 -154.52832 561.01460
|
|
5965.0000 -159.60237 -154.89057 4.71180 2.16232 -154.20291 579.59735
|
|
5970.0000 -159.79187 -155.18945 4.60242 2.09542 -155.27323 548.09547
|
|
5975.0000 -159.40564 -155.51786 3.88777 2.06680 -155.73114 529.57124
|
|
5980.0000 -158.23217 -153.17495 5.05722 2.14607 -154.46292 582.59263
|
|
5985.0000 -158.61739 -153.03850 5.57888 2.21900 -153.29604 622.02853
|
|
5990.0000 -158.68876 -153.84653 4.84223 2.22082 -153.26693 649.03229
|
|
5995.0000 -159.51005 -154.44664 5.06340 2.17427 -154.01171 611.06102
|
|
6000.0000 -159.43486 -154.95170 4.48316 2.14142 -154.53723 579.58564
|
|
FREEZING PROCESS: loop number 25 T-loop= 540.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 540.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.75372 -1.95818 -0.22952
|
|
force_rgl> df(natom) 2.92021 -2.73320 0.82877
|
|
6005.0000 -159.80917 -155.31534 4.49382 2.09860 -155.22233 533.63409
|
|
6010.0000 -159.96687 -155.41274 4.55413 2.05246 -155.96071 512.28602
|
|
6015.0000 -160.30154 -155.43512 4.86642 2.05024 -155.99622 510.96323
|
|
6020.0000 -159.58307 -154.95608 4.62699 2.09434 -155.29063 544.24599
|
|
6025.0000 -159.27365 -154.99640 4.27725 2.12189 -154.84984 562.85650
|
|
6030.0000 -158.98749 -155.06450 3.92299 2.11533 -154.95472 579.74854
|
|
6035.0000 -160.44809 -156.11358 4.33451 2.06839 -155.70576 524.10178
|
|
6040.0000 -159.92384 -156.39821 3.52563 2.06859 -155.70262 506.80995
|
|
6045.0000 -159.71746 -156.15762 3.55983 2.02918 -156.33309 481.57206
|
|
6050.0000 -160.84811 -156.72531 4.12280 2.04517 -156.07724 507.27244
|
|
6055.0000 -160.75630 -156.60303 4.15327 1.99200 -156.92799 458.44161
|
|
6060.0000 -159.38370 -155.04552 4.33819 2.04728 -156.04360 509.93684
|
|
6065.0000 -159.33832 -155.18967 4.14865 2.11065 -155.02952 542.50902
|
|
6070.0000 -159.52713 -155.06936 4.45777 2.11111 -155.02221 555.86834
|
|
6075.0000 -159.60776 -155.55796 4.04980 2.09093 -155.34509 531.39274
|
|
6080.0000 -160.19212 -155.40788 4.78424 2.11486 -154.96225 546.05241
|
|
6085.0000 -160.66268 -155.44380 5.21888 2.08885 -155.37847 551.45678
|
|
6090.0000 -160.37028 -155.74940 4.62088 2.06582 -155.74682 538.91327
|
|
6095.0000 -159.98635 -156.05573 3.93063 2.08716 -155.40550 564.78937
|
|
6100.0000 -160.51427 -157.08307 3.43120 2.00378 -156.73946 497.48492
|
|
6105.0000 -160.58744 -156.27451 4.31293 2.02572 -156.38844 504.64338
|
|
6110.0000 -160.43857 -155.99616 4.44241 2.05126 -155.97992 526.92915
|
|
6115.0000 -161.30484 -156.63170 4.67314 2.01081 -156.62702 510.05851
|
|
6120.0000 -160.21976 -155.91198 4.30778 2.04935 -156.01040 535.12003
|
|
6125.0000 -160.23032 -156.47792 3.75240 2.03081 -156.30703 499.34041
|
|
6130.0000 -161.16538 -157.22321 3.94217 2.01570 -156.54881 500.11695
|
|
6135.0000 -160.35989 -156.23538 4.12450 2.01012 -156.63812 494.22214
|
|
6140.0000 -160.48328 -156.28887 4.19441 2.01659 -156.53464 506.64775
|
|
6145.0000 -160.42028 -156.08135 4.33893 2.04951 -156.00786 517.10145
|
|
6150.0000 -159.22754 -155.33971 3.88783 2.08055 -155.51114 538.14034
|
|
6155.0000 -159.74343 -155.86508 3.87835 2.09667 -155.25325 539.07723
|
|
6160.0000 -159.96752 -156.09376 3.87376 2.03306 -156.27109 479.92808
|
|
6165.0000 -159.35311 -154.66138 4.69173 2.09570 -155.26882 527.08961
|
|
6170.0000 -159.67041 -154.99218 4.67822 2.11701 -154.92789 540.50438
|
|
6175.0000 -159.74318 -155.20586 4.53731 2.09992 -155.20124 532.08028
|
|
6180.0000 -159.14257 -154.94877 4.19379 2.11907 -154.89482 530.29843
|
|
6185.0000 -159.16104 -154.22607 4.93497 2.12611 -154.78218 550.18277
|
|
6190.0000 -158.68835 -155.03850 3.64984 2.16605 -154.14314 582.47306
|
|
6195.0000 -160.15817 -155.69079 4.46738 2.06785 -155.71440 490.04637
|
|
6200.0000 -159.82279 -154.86044 4.96234 2.05245 -155.96075 475.67507
|
|
6205.0000 -159.71542 -154.40530 5.31012 2.13778 -154.59547 569.47214
|
|
6210.0000 -159.81882 -154.67954 5.13928 2.10321 -155.14863 533.90989
|
|
6215.0000 -159.22843 -154.94679 4.28164 2.15489 -154.32169 552.44841
|
|
6220.0000 -159.41835 -154.50238 4.91597 2.11847 -154.90451 568.76837
|
|
6225.0000 -159.42844 -154.13352 5.29492 2.15314 -154.34982 571.94531
|
|
6230.0000 -158.99327 -154.41883 4.57444 2.14534 -154.47454 559.57649
|
|
6235.0000 -157.86983 -153.48113 4.38870 2.18044 -153.91300 563.52302
|
|
6240.0000 -159.15772 -154.29114 4.86658 2.21042 -153.43333 634.19987
|
|
6245.0000 -158.77984 -154.73701 4.04283 2.15682 -154.29089 589.26593
|
|
6250.0000 -159.13889 -154.85953 4.27936 2.11313 -154.98994 548.04407
|
|
FREEZING PROCESS: loop number 26 T-loop= 515.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 515.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.20583 -0.43338 -0.31344
|
|
force_rgl> df(natom) 0.08634 0.01945 0.82580
|
|
6255.0000 -159.61563 -155.51591 4.09972 2.07219 -155.64496 501.84146
|
|
6260.0000 -159.50224 -155.17755 4.32469 2.07812 -155.55002 504.36358
|
|
6265.0000 -159.60901 -155.33157 4.27744 2.09879 -155.21935 511.96365
|
|
6270.0000 -160.25895 -156.27089 3.98806 2.06310 -155.79041 481.33167
|
|
6275.0000 -160.57781 -156.60074 3.97707 2.00983 -156.64265 441.87084
|
|
6280.0000 -159.99991 -155.79301 4.20690 2.05851 -155.86387 491.85557
|
|
6285.0000 -159.58870 -155.88584 3.70286 2.04942 -156.00929 478.14392
|
|
6290.0000 -159.51599 -155.50803 4.00796 2.06211 -155.80624 496.48303
|
|
6295.0000 -159.73119 -155.79404 3.93715 2.06851 -155.70376 507.08626
|
|
6300.0000 -160.10230 -156.20636 3.89594 2.05121 -155.98065 498.69101
|
|
6305.0000 -160.13741 -155.43474 4.70268 2.03652 -156.21573 507.56569
|
|
6310.0000 -159.64474 -155.19981 4.44493 2.08275 -155.47604 535.64200
|
|
6315.0000 -159.22750 -154.75986 4.46764 2.12512 -154.79816 572.41912
|
|
6320.0000 -160.69596 -155.91617 4.77979 2.09254 -155.31935 564.47062
|
|
6325.0000 -160.53786 -156.35169 4.18617 2.07028 -155.67545 531.27932
|
|
6330.0000 -160.48341 -156.25829 4.22512 2.04639 -156.05770 523.16358
|
|
6335.0000 -160.14530 -156.21200 3.93330 2.03759 -156.19864 523.18839
|
|
6340.0000 -159.27847 -154.91502 4.36345 2.06599 -155.74420 534.48925
|
|
6345.0000 -159.98000 -155.16657 4.81344 2.13041 -154.71339 553.52304
|
|
6350.0000 -159.83433 -155.90363 3.93070 2.07764 -155.55774 531.72079
|
|
6355.0000 -160.78621 -157.45064 3.33557 1.99667 -156.85331 469.63252
|
|
6360.0000 -161.05588 -156.91013 4.14576 1.99638 -156.85789 476.25325
|
|
6365.0000 -160.20606 -155.87467 4.33138 2.01303 -156.59157 497.96121
|
|
6370.0000 -160.06844 -156.44475 3.62369 2.03874 -156.18022 502.68168
|
|
6375.0000 -159.89910 -155.53555 4.36355 2.06344 -155.78501 517.23333
|
|
6380.0000 -160.73340 -156.33621 4.39720 2.03697 -156.20850 539.12981
|
|
6385.0000 -161.08341 -156.34573 4.73768 1.99691 -156.84948 492.65780
|
|
6390.0000 -161.54710 -157.17135 4.37575 2.00628 -156.69947 531.65093
|
|
6395.0000 -161.81412 -157.79152 4.02260 1.97857 -157.14288 498.24846
|
|
6400.0000 -161.37372 -157.55218 3.82154 1.94999 -157.60017 467.86287
|
|
6405.0000 -160.52298 -156.89572 3.62726 1.95457 -157.52686 469.89907
|
|
6410.0000 -161.56844 -156.72413 4.84432 1.98712 -157.00609 501.32653
|
|
6415.0000 -161.18968 -156.74825 4.44143 2.01943 -156.48913 525.90684
|
|
6420.0000 -160.72714 -156.80335 3.92379 1.98769 -156.99693 497.69773
|
|
6425.0000 -160.32159 -156.19805 4.12355 2.01672 -156.53253 534.79953
|
|
6430.0000 -161.08696 -156.91283 4.17412 2.00231 -156.76305 507.93789
|
|
6435.0000 -160.37827 -156.15611 4.22216 2.02012 -156.47810 493.36763
|
|
6440.0000 -160.18877 -155.63739 4.55139 2.05222 -155.96451 538.18543
|
|
6445.0000 -159.58686 -155.15855 4.42831 2.08272 -155.47642 562.07141
|
|
6450.0000 -159.51124 -154.63416 4.87708 2.09040 -155.35365 556.74608
|
|
6455.0000 -160.61244 -156.19899 4.41345 2.10112 -155.18207 561.44348
|
|
6460.0000 -160.88616 -155.36310 5.52307 2.05413 -155.93395 553.89002
|
|
6465.0000 -161.76113 -156.97753 4.78360 2.02941 -156.32937 544.00274
|
|
6470.0000 -159.71877 -155.66075 4.05802 2.01450 -156.56801 523.07766
|
|
6475.0000 -160.36382 -156.69757 3.66625 2.02101 -156.46377 499.82881
|
|
6480.0000 -160.54998 -156.67406 3.87592 2.00390 -156.73766 480.86598
|
|
6485.0000 -159.73512 -155.97327 3.76184 2.05470 -155.92472 538.84121
|
|
6490.0000 -159.26631 -154.64186 4.62445 2.08734 -155.40260 560.07905
|
|
6495.0000 -160.74212 -156.76098 3.98115 2.04939 -156.00977 530.34531
|
|
6500.0000 -159.94684 -155.93930 4.00755 2.02958 -156.32680 510.87954
|
|
FREEZING PROCESS: loop number 27 T-loop= 490.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 490.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45915 1.68319 0.12247
|
|
force_rgl> df(natom) -2.59271 -1.47347 -6.03973
|
|
6505.0000 -160.64096 -156.64030 4.00067 1.99940 -156.80958 483.87450
|
|
6510.0000 -161.19006 -157.20672 3.98334 2.01831 -156.50703 495.40778
|
|
6515.0000 -160.68558 -156.88094 3.80463 1.98469 -157.04501 481.54330
|
|
6520.0000 -160.40568 -156.41267 3.99301 1.99671 -156.85261 476.93454
|
|
6525.0000 -160.90557 -156.69262 4.21295 2.01203 -156.60744 490.94952
|
|
6530.0000 -161.48194 -158.17589 3.30604 1.98997 -156.96048 489.95999
|
|
6535.0000 -159.95849 -156.41568 3.54281 1.96535 -157.35447 478.54379
|
|
6540.0000 -161.03728 -157.08297 3.95431 2.00334 -156.74662 485.85956
|
|
6545.0000 -160.08457 -156.57757 3.50700 1.98172 -157.09241 453.57670
|
|
6550.0000 -160.41961 -156.51798 3.90163 1.98721 -157.00470 444.99292
|
|
6555.0000 -160.18610 -156.83125 3.35485 1.99217 -156.92525 452.56065
|
|
6560.0000 -160.75206 -157.56582 3.18624 1.99946 -156.80869 463.59559
|
|
6565.0000 -161.21971 -156.76211 4.45760 1.96521 -157.35666 448.04131
|
|
6570.0000 -161.07934 -157.64643 3.43291 1.96602 -157.34360 452.25395
|
|
6575.0000 -161.21420 -157.58694 3.62726 1.96320 -157.38887 450.60879
|
|
6580.0000 -160.11660 -155.97340 4.14319 1.99548 -156.87234 476.93068
|
|
6585.0000 -160.39295 -156.06144 4.33152 2.02842 -156.34523 505.99677
|
|
6590.0000 -160.39323 -156.52340 3.86983 2.00999 -156.64015 501.03873
|
|
6595.0000 -160.12045 -156.38962 3.73083 2.01906 -156.49506 540.64287
|
|
6600.0000 -162.08082 -157.71998 4.36084 1.99919 -156.81295 536.85092
|
|
6605.0000 -161.92295 -157.83243 4.09051 1.94738 -157.64200 497.46564
|
|
6610.0000 -161.96062 -157.61181 4.34881 1.92899 -157.93620 472.13556
|
|
6615.0000 -161.90946 -157.82267 4.08679 1.92561 -157.99019 477.79932
|
|
6620.0000 -161.74231 -156.43473 5.30758 1.96225 -157.40394 503.52607
|
|
6625.0000 -161.74761 -157.57888 4.16873 2.00488 -156.72200 504.38418
|
|
6630.0000 -161.35102 -157.58237 3.76866 1.92286 -158.03422 432.65562
|
|
6635.0000 -160.92264 -157.26598 3.65665 1.97350 -157.22395 479.41705
|
|
6640.0000 -160.43180 -156.35759 4.07421 2.00971 -156.64471 497.98633
|
|
6645.0000 -160.64682 -156.66655 3.98028 1.99646 -156.85665 503.72977
|
|
6650.0000 -159.57787 -156.10638 3.47149 2.01852 -156.50374 511.37192
|
|
6655.0000 -160.30368 -156.23184 4.07184 2.03919 -156.17301 536.76713
|
|
6660.0000 -160.96827 -156.29955 4.66871 2.07587 -155.58604 553.55951
|
|
6665.0000 -160.96234 -156.93873 4.02362 2.01150 -156.61598 502.81991
|
|
6670.0000 -160.58982 -156.22776 4.36206 2.02431 -156.41096 532.92535
|
|
6675.0000 -160.56181 -156.38358 4.17823 2.02032 -156.47494 519.02328
|
|
6680.0000 -160.95935 -156.99072 3.96863 2.00999 -156.64015 512.32904
|
|
6685.0000 -160.37810 -156.47270 3.90541 2.01664 -156.53371 498.26489
|
|
6690.0000 -161.12723 -157.22771 3.89953 1.99868 -156.82108 499.19999
|
|
6695.0000 -160.45891 -156.73720 3.72170 1.96841 -157.30548 488.70430
|
|
6700.0000 -161.17193 -156.58351 4.58842 2.02213 -156.44596 526.41030
|
|
6705.0000 -161.76363 -157.34750 4.41613 1.98150 -157.09605 490.48854
|
|
6710.0000 -161.67808 -157.54755 4.13053 1.94565 -157.66967 460.18190
|
|
6715.0000 -161.09485 -157.17511 3.91974 1.97213 -157.24589 497.62842
|
|
6720.0000 -160.64291 -156.74848 3.89443 1.99152 -156.93575 503.55217
|
|
6725.0000 -161.61058 -157.94997 3.66061 1.96566 -157.34952 471.25103
|
|
6730.0000 -161.30938 -156.62142 4.68797 1.96086 -157.42624 483.44177
|
|
6735.0000 -160.95092 -156.83250 4.11842 1.99365 -156.90162 490.30345
|
|
6740.0000 -160.29304 -156.09612 4.19693 2.00719 -156.68491 498.90267
|
|
6745.0000 -160.94795 -156.97689 3.97106 2.01206 -156.60705 518.92334
|
|
6750.0000 -161.49179 -158.01030 3.48149 1.92561 -157.99019 450.46532
|
|
FREEZING PROCESS: loop number 28 T-loop= 465.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 465.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.14960 -0.46036 -0.42849
|
|
force_rgl> df(natom) -0.29606 -0.48724 -0.34477
|
|
6755.0000 -161.41667 -157.39963 4.01705 1.92209 -158.04659 443.25043
|
|
6760.0000 -161.64256 -158.08766 3.55490 1.95049 -157.59211 472.45502
|
|
6765.0000 -161.50730 -157.53580 3.97149 1.93566 -157.82943 461.42421
|
|
6770.0000 -160.87174 -157.34455 3.52719 1.96885 -157.29833 474.47810
|
|
6775.0000 -160.86162 -156.43511 4.42651 1.98060 -157.11034 481.84193
|
|
6780.0000 -161.69973 -156.55767 5.14205 2.00332 -156.74691 507.48290
|
|
6785.0000 -160.54333 -156.11875 4.42458 2.00482 -156.72286 503.49603
|
|
6790.0000 -160.75483 -156.71314 4.04169 2.04761 -156.03821 507.31749
|
|
6795.0000 -160.86120 -157.39671 3.46449 1.97414 -157.21376 446.37000
|
|
6800.0000 -161.06205 -156.93092 4.13113 1.97477 -157.20368 442.47583
|
|
6805.0000 -160.65377 -156.59784 4.05593 2.03597 -156.22453 490.10909
|
|
6810.0000 -161.78776 -157.98248 3.80527 1.97275 -157.23607 437.76463
|
|
6815.0000 -161.10679 -157.41636 3.69043 1.96518 -157.35715 448.52954
|
|
6820.0000 -160.94591 -157.52651 3.41940 1.96366 -157.38137 441.29575
|
|
6825.0000 -161.43499 -157.59386 3.84113 1.96735 -157.32243 441.96394
|
|
6830.0000 -160.70984 -157.06302 3.64682 1.97482 -157.20287 460.54038
|
|
6835.0000 -160.39321 -156.80909 3.58412 1.99643 -156.85708 474.84878
|
|
6840.0000 -161.25753 -157.49205 3.76548 1.99320 -156.90874 486.10686
|
|
6845.0000 -160.88262 -157.14573 3.73689 1.96646 -157.33658 476.35671
|
|
6850.0000 -160.90090 -156.76364 4.13726 1.96502 -157.35962 477.45890
|
|
6855.0000 -161.46504 -157.41584 4.04920 1.96703 -157.32753 482.14395
|
|
6860.0000 -161.76115 -157.43952 4.32164 1.93757 -157.79885 463.41046
|
|
6865.0000 -161.45666 -157.09544 4.36122 1.96083 -157.42665 474.72599
|
|
6870.0000 -162.19667 -158.26868 3.92799 1.94966 -157.60552 473.20508
|
|
6875.0000 -161.85871 -157.57282 4.28588 1.92852 -157.94374 455.40039
|
|
6880.0000 -161.15827 -157.44903 3.70924 1.95380 -157.53915 476.99206
|
|
6885.0000 -161.13349 -157.62456 3.50893 1.94300 -157.71202 470.95869
|
|
6890.0000 -161.54267 -157.11372 4.42895 1.98082 -157.10689 498.36213
|
|
6895.0000 -161.16277 -157.69307 3.46970 1.94964 -157.60579 480.23000
|
|
6900.0000 -161.78329 -158.53067 3.25262 1.92639 -157.97779 457.62879
|
|
6905.0000 -161.18468 -157.99834 3.18635 1.89279 -158.51542 426.82578
|
|
6910.0000 -161.38442 -157.58049 3.80393 1.95182 -157.57083 473.29309
|
|
6915.0000 -161.54253 -157.79597 3.74656 1.91989 -158.08172 450.12496
|
|
6920.0000 -160.69140 -157.21074 3.48066 1.95164 -157.57373 464.09784
|
|
6925.0000 -161.03959 -157.37116 3.66844 1.97892 -157.13733 486.03520
|
|
6930.0000 -161.62367 -158.26589 3.35778 1.91688 -158.12995 411.62907
|
|
6935.0000 -160.93443 -157.26369 3.67074 1.96954 -157.28729 457.38176
|
|
6940.0000 -161.82928 -158.52360 3.30568 1.91806 -158.11096 431.36224
|
|
6945.0000 -161.66832 -158.21887 3.44945 1.90264 -158.35780 418.89967
|
|
6950.0000 -161.16100 -157.36398 3.79701 1.94167 -157.73321 441.52642
|
|
6955.0000 -161.68618 -158.17145 3.51473 1.95107 -157.58286 460.98938
|
|
6960.0000 -162.21093 -158.16381 4.04712 1.91496 -158.16071 439.96885
|
|
6965.0000 -162.03043 -158.09917 3.93126 1.95737 -157.48211 489.69308
|
|
6970.0000 -161.62797 -157.69888 3.92909 1.92814 -157.94971 459.78762
|
|
6975.0000 -162.00306 -157.74783 4.25523 1.93149 -157.89612 456.21806
|
|
6980.0000 -161.16539 -157.38945 3.77594 1.95082 -157.58692 472.42528
|
|
6985.0000 -162.17492 -158.42334 3.75159 1.93357 -157.86293 465.54963
|
|
6990.0000 -161.28785 -157.56670 3.72116 1.92849 -157.94419 439.15744
|
|
6995.0000 -160.84674 -156.71756 4.12918 1.98396 -157.05664 480.48193
|
|
7000.0000 -160.71295 -156.69156 4.02139 1.99917 -156.81327 464.49371
|
|
FREEZING PROCESS: loop number 29 T-loop= 440.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 440.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.92893 0.57183 5.61008
|
|
force_rgl> df(natom) -2.51773 -0.68928 2.09370
|
|
7005.0000 -161.45048 -156.96881 4.48167 1.99678 -156.85156 472.39465
|
|
7010.0000 -161.14910 -157.36188 3.78722 1.99985 -156.80242 486.54263
|
|
7015.0000 -161.72428 -157.77253 3.95175 1.95961 -157.44618 449.33341
|
|
7020.0000 -160.58168 -156.74291 3.83877 1.96800 -157.31201 463.65496
|
|
7025.0000 -160.97229 -156.87774 4.09455 2.01915 -156.49362 489.50346
|
|
7030.0000 -161.55042 -157.70504 3.84538 1.97149 -157.25608 446.57707
|
|
7035.0000 -160.85153 -157.00986 3.84167 1.95561 -157.51032 437.12398
|
|
7040.0000 -161.13924 -157.90130 3.23794 1.96509 -157.35850 454.80308
|
|
7045.0000 -161.18312 -157.80114 3.38198 1.95652 -157.49563 470.38752
|
|
7050.0000 -162.19882 -158.81729 3.38153 1.90550 -158.31200 413.60901
|
|
7055.0000 -161.84066 -158.28130 3.55937 1.90730 -158.28327 423.75970
|
|
7060.0000 -161.50722 -157.87758 3.62964 1.92109 -158.06260 449.73954
|
|
7065.0000 -161.95539 -158.25852 3.69688 1.92565 -157.98952 453.78127
|
|
7070.0000 -162.32840 -158.66094 3.66746 1.89111 -158.54219 420.78772
|
|
7075.0000 -162.21398 -158.78400 3.42998 1.90000 -158.40007 422.51674
|
|
7080.0000 -161.46832 -157.87923 3.58909 1.93249 -157.88023 446.61304
|
|
7085.0000 -161.54232 -157.73882 3.80350 1.95789 -157.47380 470.02945
|
|
7090.0000 -161.26430 -157.61068 3.65362 1.95015 -157.59757 462.14260
|
|
7095.0000 -162.03695 -158.79095 3.24600 1.91642 -158.13734 425.16509
|
|
7100.0000 -162.29656 -158.80832 3.48823 1.87800 -158.75203 406.36701
|
|
7105.0000 -161.62457 -157.75947 3.86510 1.90671 -158.29270 423.19016
|
|
7110.0000 -162.09809 -158.56052 3.53758 1.92374 -158.02016 442.15634
|
|
7115.0000 -162.01222 -158.26456 3.74766 1.89471 -158.48469 407.95128
|
|
7120.0000 -161.51912 -157.75878 3.76034 1.92298 -158.03224 433.92933
|
|
7125.0000 -160.66784 -156.61551 4.05233 1.98796 -156.99262 474.67467
|
|
7130.0000 -161.14680 -157.56393 3.58287 1.95089 -157.58577 454.17688
|
|
7135.0000 -161.69222 -158.10601 3.58621 1.95288 -157.55398 453.63481
|
|
7140.0000 -161.65167 -158.77760 2.87407 1.88775 -158.59604 403.24119
|
|
7145.0000 -161.66932 -158.00603 3.66329 1.90315 -158.34963 418.74838
|
|
7150.0000 -162.11961 -157.87315 4.24646 1.92088 -158.06597 424.91185
|
|
7155.0000 -161.41208 -157.68890 3.72318 1.93088 -157.90593 444.81688
|
|
7160.0000 -161.88092 -158.21012 3.67080 1.92411 -158.01422 447.84453
|
|
7165.0000 -161.70345 -158.20655 3.49690 1.90610 -158.30240 430.70273
|
|
7170.0000 -162.47647 -158.16530 4.31117 1.90509 -158.31849 435.44512
|
|
7175.0000 -161.64727 -158.84225 2.80503 1.90754 -158.27934 442.05503
|
|
7180.0000 -161.81163 -158.41206 3.39957 1.88620 -158.62080 422.88634
|
|
7185.0000 -161.71594 -158.31491 3.40103 1.89657 -158.45494 429.29580
|
|
7190.0000 -161.89292 -158.14736 3.74556 1.88940 -158.56958 427.85820
|
|
7195.0000 -161.54319 -157.64784 3.89535 1.89793 -158.43313 433.86826
|
|
7200.0000 -161.58847 -157.83247 3.75599 1.93475 -157.84397 442.59854
|
|
7205.0000 -161.27316 -157.92083 3.35233 1.97024 -157.27620 475.80885
|
|
7210.0000 -161.84411 -158.12857 3.71554 1.92547 -157.99255 451.89574
|
|
7215.0000 -161.76112 -158.63273 3.12839 1.88605 -158.62313 407.30457
|
|
7220.0000 -161.25964 -157.82454 3.43510 1.92804 -157.95134 419.39089
|
|
7225.0000 -161.45200 -158.11351 3.33849 1.93368 -157.86114 432.14015
|
|
7230.0000 -161.02821 -157.90423 3.12398 1.91411 -158.17430 433.99969
|
|
7235.0000 -161.41455 -157.78124 3.63331 1.92460 -158.00639 426.07356
|
|
7240.0000 -161.57160 -157.84840 3.72320 1.90863 -158.26186 413.66402
|
|
7245.0000 -161.48114 -157.58395 3.89720 1.93537 -157.83401 448.77589
|
|
7250.0000 -162.04267 -158.88582 3.15685 1.90897 -158.25644 426.32819
|
|
FREEZING PROCESS: loop number 30 T-loop= 415.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 415.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.17720 0.39865 -0.80379
|
|
force_rgl> df(natom) 2.00675 0.57340 -2.56582
|
|
7255.0000 -162.00304 -158.44625 3.55679 1.88301 -158.67179 404.59722
|
|
7260.0000 -161.91945 -158.52091 3.39854 1.88128 -158.69952 393.00807
|
|
7265.0000 -162.45718 -159.24482 3.21236 1.86366 -158.98150 386.56240
|
|
7270.0000 -161.93406 -158.43567 3.49838 1.84619 -159.26101 369.38174
|
|
7275.0000 -161.51551 -157.54558 3.96992 1.93369 -157.86093 455.39311
|
|
7280.0000 -161.09596 -157.66738 3.42858 1.94372 -157.70042 456.40473
|
|
7285.0000 -162.10823 -159.08167 3.02655 1.90078 -158.38758 421.41014
|
|
7290.0000 -162.93916 -159.49234 3.44683 1.85988 -159.04189 375.83262
|
|
7295.0000 -161.94673 -158.28078 3.66595 1.90225 -158.36396 416.34063
|
|
7300.0000 -162.15248 -158.58531 3.56718 1.89149 -158.53620 412.42387
|
|
7305.0000 -161.73572 -158.14861 3.58711 1.88477 -158.64361 409.32115
|
|
7310.0000 -161.65878 -158.60673 3.05205 1.90084 -158.38648 426.43125
|
|
7315.0000 -161.46634 -157.74001 3.72634 1.90915 -158.25362 435.80331
|
|
7320.0000 -161.46496 -158.02418 3.44078 1.92365 -158.02160 453.06094
|
|
7325.0000 -161.99341 -159.17817 2.81524 1.88620 -158.62079 401.76028
|
|
7330.0000 -162.64861 -159.56684 3.08177 1.83661 -159.41419 370.21355
|
|
7335.0000 -162.39498 -159.76647 2.62850 1.82011 -159.67829 355.05748
|
|
7340.0000 -161.78760 -158.76165 3.02596 1.84777 -159.23561 379.37348
|
|
7345.0000 -161.94743 -158.69161 3.25582 1.88700 -158.60806 417.84271
|
|
7350.0000 -162.17115 -159.00632 3.16484 1.84138 -159.33795 381.13566
|
|
7355.0000 -162.58540 -159.32248 3.26292 1.85825 -159.06800 401.06037
|
|
7360.0000 -162.69416 -159.21960 3.47456 1.84048 -159.35226 383.30296
|
|
7365.0000 -161.98931 -158.94264 3.04667 1.88548 -158.63237 422.72939
|
|
7370.0000 -162.66814 -159.06799 3.60015 1.85805 -159.07116 398.84280
|
|
7375.0000 -161.80795 -158.37233 3.43563 1.89781 -158.43507 433.73520
|
|
7380.0000 -162.26792 -158.41873 3.84919 1.88024 -158.71609 416.87018
|
|
7385.0000 -162.20889 -158.92641 3.28249 1.88200 -158.68808 415.81702
|
|
7390.0000 -161.94630 -158.30027 3.64603 1.89309 -158.51059 423.06560
|
|
7395.0000 -161.37157 -157.75280 3.61877 1.92321 -158.02862 442.34723
|
|
7400.0000 -162.06599 -158.73016 3.33583 1.91828 -158.10747 431.31694
|
|
7405.0000 -162.57104 -159.31693 3.25411 1.88449 -158.64815 408.37249
|
|
7410.0000 -162.17173 -158.95760 3.21412 1.83910 -159.37446 370.17683
|
|
7415.0000 -162.13402 -158.66173 3.47229 1.87111 -158.86226 402.87688
|
|
7420.0000 -161.77839 -158.13367 3.64473 1.89293 -158.51307 422.42835
|
|
7425.0000 -161.49797 -158.62047 2.87750 1.89741 -158.44147 407.25041
|
|
7430.0000 -162.13114 -158.22550 3.90564 1.90156 -158.37507 432.78226
|
|
7435.0000 -161.77992 -158.43832 3.34160 1.88610 -158.62243 417.28532
|
|
7440.0000 -161.69100 -158.66690 3.02410 1.89336 -158.50625 424.27870
|
|
7445.0000 -162.15393 -158.36795 3.78598 1.86517 -158.95723 403.85538
|
|
7450.0000 -162.08430 -159.27028 2.81402 1.86521 -158.95670 400.17094
|
|
7455.0000 -161.66298 -158.59703 3.06596 1.83800 -159.39207 353.51127
|
|
7460.0000 -162.55374 -159.59054 2.96320 1.87228 -158.84359 390.31984
|
|
7465.0000 -162.56562 -159.68627 2.87935 1.81676 -159.73185 362.99369
|
|
7470.0000 -162.48358 -158.83798 3.64560 1.85175 -159.17207 398.10776
|
|
7475.0000 -161.87520 -158.54714 3.32805 1.88743 -158.60111 429.96588
|
|
7480.0000 -162.68806 -159.10275 3.58531 1.86819 -158.90889 414.58224
|
|
7485.0000 -162.44649 -159.06773 3.37875 1.87940 -158.72960 432.79553
|
|
7490.0000 -162.98091 -160.06338 2.91754 1.82428 -159.61144 386.42600
|
|
7495.0000 -162.90188 -160.10842 2.79346 1.78474 -160.24417 351.81847
|
|
7500.0000 -162.97511 -159.78418 3.19093 1.80685 -159.89039 370.30168
|
|
FREEZING PROCESS: loop number 31 T-loop= 390.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 390.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01104 -1.19410 -1.29013
|
|
force_rgl> df(natom) 1.72864 0.31033 3.06886
|
|
7505.0000 -162.69853 -159.94056 2.75796 1.81352 -159.78365 376.94578
|
|
7510.0000 -162.78811 -159.62499 3.16312 1.84489 -159.28182 402.37287
|
|
7515.0000 -163.60345 -160.58919 3.01427 1.79496 -160.08072 358.49898
|
|
7520.0000 -163.13015 -160.26736 2.86279 1.77334 -160.42662 342.17041
|
|
7525.0000 -163.20537 -159.87883 3.32654 1.77812 -160.35007 345.29135
|
|
7530.0000 -162.95456 -159.86392 3.09064 1.80779 -159.87538 372.26050
|
|
7535.0000 -163.45880 -159.71680 3.74200 1.80345 -159.94478 367.12986
|
|
7540.0000 -162.74353 -159.36392 3.37960 1.84261 -159.31817 399.09224
|
|
7545.0000 -162.50914 -159.69704 2.81210 1.83032 -159.51482 387.87049
|
|
7550.0000 -162.44254 -159.33031 3.11223 1.83156 -159.49511 393.91642
|
|
7555.0000 -163.10513 -159.79124 3.31389 1.83271 -159.47669 398.31399
|
|
7560.0000 -162.89417 -159.58269 3.31147 1.81889 -159.69772 379.89322
|
|
7565.0000 -161.87138 -158.42345 3.44792 1.85792 -159.07327 411.88693
|
|
7570.0000 -162.38992 -158.88040 3.50952 1.89166 -158.53338 439.06389
|
|
7575.0000 -162.41345 -159.04047 3.37297 1.86251 -158.99987 415.49272
|
|
7580.0000 -162.80541 -159.43711 3.36829 1.84473 -159.28434 403.31395
|
|
7585.0000 -162.77463 -159.89662 2.87801 1.80995 -159.84084 370.49187
|
|
7590.0000 -162.12903 -158.65263 3.47640 1.84100 -159.34407 404.66576
|
|
7595.0000 -162.48913 -159.40907 3.08006 1.85574 -159.10822 414.16396
|
|
7600.0000 -163.05093 -159.51418 3.53674 1.84240 -159.32154 402.46274
|
|
7605.0000 -163.10611 -160.10563 3.00048 1.81597 -159.74455 373.29637
|
|
7610.0000 -163.33452 -160.03756 3.29696 1.81457 -159.76691 378.21414
|
|
7615.0000 -162.88964 -159.04499 3.84465 1.82033 -159.67476 382.32447
|
|
7620.0000 -162.54693 -158.89331 3.65362 1.86307 -158.99090 415.49048
|
|
7625.0000 -163.35745 -160.01580 3.34165 1.82781 -159.55512 386.36140
|
|
7630.0000 -163.28355 -159.90095 3.38261 1.80150 -159.97593 361.23783
|
|
7635.0000 -162.61912 -159.07282 3.54630 1.82499 -159.60019 383.28549
|
|
7640.0000 -162.28359 -159.13206 3.15153 1.86326 -158.98779 421.58632
|
|
7645.0000 -162.75152 -159.18898 3.56254 1.83489 -159.44171 394.11022
|
|
7650.0000 -161.79130 -158.56862 3.22268 1.86309 -158.99049 418.86059
|
|
7655.0000 -162.45774 -159.42507 3.03266 1.88071 -158.70862 431.42009
|
|
7660.0000 -162.73036 -159.70836 3.02199 1.84423 -159.29230 405.41450
|
|
7665.0000 -162.71397 -159.81027 2.90370 1.80577 -159.90766 369.15430
|
|
7670.0000 -162.12729 -158.59566 3.53163 1.83091 -159.50538 387.28181
|
|
7675.0000 -162.60216 -159.78169 2.82046 1.83414 -159.45371 393.59473
|
|
7680.0000 -163.13966 -159.82559 3.31407 1.81341 -159.78550 374.17105
|
|
7685.0000 -163.17978 -159.85972 3.32005 1.83276 -159.47581 392.75073
|
|
7690.0000 -162.75253 -159.45047 3.30207 1.82657 -159.57488 390.41610
|
|
7695.0000 -163.03441 -159.52564 3.50877 1.83169 -159.49303 391.21279
|
|
7700.0000 -162.52228 -159.45173 3.07055 1.84881 -159.21900 404.99806
|
|
7705.0000 -163.25564 -159.73554 3.52010 1.79633 -160.05873 359.12055
|
|
7710.0000 -162.88462 -159.35075 3.53388 1.82579 -159.58743 390.49026
|
|
7715.0000 -162.72331 -159.01632 3.70700 1.82523 -159.59639 385.36068
|
|
7720.0000 -162.79489 -159.36034 3.43455 1.84160 -159.33441 396.98246
|
|
7725.0000 -162.88236 -159.81682 3.06554 1.84209 -159.32661 403.17842
|
|
7730.0000 -162.04004 -159.01751 3.02253 1.85106 -159.18310 409.18012
|
|
7735.0000 -162.88561 -159.90054 2.98507 1.85121 -159.18058 407.46911
|
|
7740.0000 -162.24747 -159.22834 3.01913 1.79820 -160.02887 360.56688
|
|
7745.0000 -162.50520 -159.02373 3.48147 1.85296 -159.15259 407.58480
|
|
7750.0000 -162.74908 -159.01876 3.73032 1.84559 -159.27050 405.61899
|
|
FREEZING PROCESS: loop number 32 T-loop= 365.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 365.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.36393 0.80068 2.18224
|
|
force_rgl> df(natom) -0.56813 -3.95696 -0.28243
|
|
7755.0000 -162.93846 -160.43386 2.50460 1.80184 -159.97063 363.07565
|
|
7760.0000 -162.95868 -160.00041 2.95827 1.79799 -160.03220 364.89633
|
|
7765.0000 -163.42787 -160.04174 3.38613 1.81136 -159.81830 373.84321
|
|
7770.0000 -162.86564 -159.12673 3.73891 1.81541 -159.75342 380.61396
|
|
7775.0000 -162.49175 -159.54942 2.94232 1.84162 -159.33403 398.07698
|
|
7780.0000 -163.30100 -160.11005 3.19095 1.80931 -159.85101 367.00279
|
|
7785.0000 -163.11871 -159.93759 3.18112 1.78046 -160.31265 344.92809
|
|
7790.0000 -162.84914 -159.63063 3.21851 1.81706 -159.72698 382.83481
|
|
7795.0000 -163.57931 -160.53884 3.04047 1.77063 -160.46987 340.26153
|
|
7800.0000 -163.03600 -160.20057 2.83543 1.77674 -160.37211 342.24859
|
|
7805.0000 -163.71600 -160.83815 2.87785 1.75528 -160.71553 331.64240
|
|
7810.0000 -162.87988 -160.42029 2.45960 1.76736 -160.52217 344.09348
|
|
7815.0000 -163.18146 -160.76807 2.41339 1.78331 -160.26711 352.51272
|
|
7820.0000 -163.56807 -160.80589 2.76218 1.73555 -161.03115 307.32170
|
|
7825.0000 -163.54030 -160.86209 2.67821 1.74598 -160.86431 314.13680
|
|
7830.0000 -163.70220 -160.57022 3.13198 1.74043 -160.95310 312.45240
|
|
7835.0000 -162.84386 -159.68607 3.15779 1.78926 -160.17179 355.71916
|
|
7840.0000 -163.10702 -160.01078 3.09624 1.80410 -159.93444 374.50135
|
|
7845.0000 -162.63813 -159.99068 2.64745 1.80047 -159.99251 367.75224
|
|
7850.0000 -162.92940 -159.76496 3.16444 1.78722 -160.20447 350.91725
|
|
7855.0000 -162.96336 -160.04522 2.91814 1.83025 -159.51606 390.24413
|
|
7860.0000 -162.86674 -159.71835 3.14839 1.80672 -159.89241 368.76118
|
|
7865.0000 -162.76095 -159.77888 2.98207 1.81846 -159.70456 379.95955
|
|
7870.0000 -163.19583 -160.02366 3.17217 1.82045 -159.67277 378.36371
|
|
7875.0000 -162.86910 -159.91846 2.95065 1.79009 -160.15848 350.82230
|
|
7880.0000 -163.14338 -159.96754 3.17584 1.80314 -159.94983 364.06291
|
|
7885.0000 -162.50009 -159.91599 2.58410 1.78728 -160.20351 349.16795
|
|
7890.0000 -162.53547 -159.14859 3.38688 1.81337 -159.78611 372.44519
|
|
7895.0000 -162.32036 -159.48774 2.83262 1.85061 -159.19026 395.50965
|
|
7900.0000 -162.58594 -159.71412 2.87182 1.80440 -159.92968 354.85025
|
|
7905.0000 -162.37566 -159.31100 3.06466 1.84103 -159.34359 391.14615
|
|
7910.0000 -162.83737 -159.68421 3.15316 1.82257 -159.63881 385.95133
|
|
7915.0000 -162.44627 -159.52381 2.92246 1.84483 -159.28278 405.94307
|
|
7920.0000 -163.07527 -159.73412 3.34115 1.81526 -159.75592 377.54880
|
|
7925.0000 -162.45392 -159.24513 3.20879 1.85320 -159.14879 409.72278
|
|
7930.0000 -162.64367 -159.03755 3.60612 1.84868 -159.22105 404.43088
|
|
7935.0000 -163.57120 -160.88175 2.68945 1.81872 -159.70053 377.27729
|
|
7940.0000 -162.84277 -159.62110 3.22168 1.79209 -160.12651 354.45509
|
|
7945.0000 -162.28267 -159.70224 2.58043 1.84888 -159.21793 407.69987
|
|
7950.0000 -162.96762 -159.46312 3.50450 1.83213 -159.48592 384.66004
|
|
7955.0000 -163.06842 -159.93755 3.13087 1.82935 -159.53038 389.07522
|
|
7960.0000 -162.59351 -159.73913 2.85437 1.81745 -159.72083 379.11733
|
|
7965.0000 -162.73636 -159.86508 2.87128 1.80562 -159.91003 368.12989
|
|
7970.0000 -162.74619 -159.50862 3.23758 1.82646 -159.57666 387.54096
|
|
7975.0000 -162.64326 -159.50334 3.13993 1.84844 -159.22488 403.90708
|
|
7980.0000 -162.91817 -159.68341 3.23476 1.82171 -159.65257 380.02034
|
|
7985.0000 -162.43193 -159.26163 3.17031 1.84145 -159.33686 396.95473
|
|
7990.0000 -162.92836 -160.03537 2.89299 1.81177 -159.81165 372.07729
|
|
7995.0000 -162.92144 -160.31935 2.60209 1.80777 -159.87573 371.03654
|
|
8000.0000 -163.01959 -159.86765 3.15194 1.79475 -160.08405 356.14316
|
|
FREEZING PROCESS: loop number 33 T-loop= 340.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 340.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30993 -0.59040 1.84412
|
|
force_rgl> df(natom) -0.38633 0.40256 3.42630
|
|
8005.0000 -163.15348 -160.30976 2.84372 1.78285 -160.27437 347.34364
|
|
8010.0000 -163.40574 -160.71049 2.69525 1.77754 -160.35929 344.86766
|
|
8015.0000 -163.58266 -160.68453 2.89813 1.73751 -160.99977 311.76334
|
|
8020.0000 -163.52644 -160.70442 2.82202 1.76090 -160.62556 333.89854
|
|
8025.0000 -163.45470 -160.85717 2.59752 1.75847 -160.66455 328.97739
|
|
8030.0000 -163.51563 -160.59761 2.91803 1.76075 -160.62794 330.02220
|
|
8035.0000 -162.76109 -160.44982 2.31127 1.75697 -160.68854 324.50175
|
|
8040.0000 -163.38591 -160.52007 2.86584 1.76041 -160.63342 327.24015
|
|
8045.0000 -163.76580 -160.72589 3.03990 1.76814 -160.50972 336.35542
|
|
8050.0000 -163.11164 -160.57891 2.53274 1.76974 -160.48414 334.96547
|
|
8055.0000 -163.32805 -160.60781 2.72024 1.76371 -160.58066 331.69987
|
|
8060.0000 -163.56717 -160.98187 2.58530 1.77139 -160.45777 340.35664
|
|
8065.0000 -163.31562 -160.42769 2.88794 1.77013 -160.47794 334.04497
|
|
8070.0000 -163.25091 -160.44486 2.80604 1.76341 -160.58538 330.11711
|
|
8075.0000 -162.81247 -159.91838 2.89408 1.77953 -160.32755 342.19462
|
|
8080.0000 -162.90310 -160.39831 2.50479 1.79441 -160.08938 357.64501
|
|
8085.0000 -163.65718 -160.88041 2.77677 1.75764 -160.67775 324.02126
|
|
8090.0000 -163.09208 -160.47505 2.61703 1.74736 -160.84223 317.31915
|
|
8095.0000 -163.44716 -160.69410 2.75306 1.76968 -160.48506 336.39380
|
|
8100.0000 -163.13527 -160.45982 2.67545 1.77033 -160.47464 334.84777
|
|
8105.0000 -163.47133 -160.66250 2.80883 1.76303 -160.59155 329.18112
|
|
8110.0000 -162.93080 -160.23506 2.69575 1.77302 -160.43161 347.72531
|
|
8115.0000 -163.55162 -160.81543 2.73618 1.76865 -160.50154 335.08119
|
|
8120.0000 -163.62002 -160.91781 2.70221 1.75064 -160.78972 320.04900
|
|
8125.0000 -163.48977 -160.68757 2.80221 1.73406 -161.05509 309.74806
|
|
8130.0000 -162.73850 -160.17240 2.56610 1.75678 -160.69158 328.76005
|
|
8135.0000 -163.45134 -160.52978 2.92156 1.76721 -160.52461 338.01297
|
|
8140.0000 -163.23957 -159.88040 3.35916 1.79689 -160.04974 360.89998
|
|
8145.0000 -163.41054 -160.45538 2.95516 1.78613 -160.22196 345.82120
|
|
8150.0000 -162.81681 -159.83112 2.98568 1.78082 -160.30681 343.47852
|
|
8155.0000 -163.36993 -160.39526 2.97468 1.80212 -159.96613 362.44936
|
|
8160.0000 -163.36853 -160.82400 2.54453 1.75482 -160.72291 323.68426
|
|
8165.0000 -163.51282 -160.55191 2.96091 1.75962 -160.64610 327.45446
|
|
8170.0000 -162.82988 -159.99487 2.83501 1.76589 -160.54584 338.03286
|
|
8175.0000 -163.12061 -159.99716 3.12345 1.79638 -160.05795 365.80364
|
|
8180.0000 -162.87658 -160.08977 2.78682 1.77722 -160.36442 339.84489
|
|
8185.0000 -163.54464 -160.47404 3.07061 1.77973 -160.32430 342.21562
|
|
8190.0000 -163.53097 -160.51610 3.01487 1.78173 -160.29238 348.67608
|
|
8195.0000 -163.03236 -159.93471 3.09765 1.79163 -160.13392 358.42356
|
|
8200.0000 -162.99604 -159.92419 3.07184 1.79076 -160.14778 354.89504
|
|
8205.0000 -163.65255 -160.93703 2.71552 1.75886 -160.65829 327.86547
|
|
8210.0000 -163.15823 -160.17412 2.98412 1.77476 -160.40388 337.01712
|
|
8215.0000 -163.64171 -160.81721 2.82449 1.77606 -160.38310 344.10316
|
|
8220.0000 -163.22129 -160.14799 3.07330 1.75117 -160.78128 318.83525
|
|
8225.0000 -163.15560 -160.27643 2.87917 1.79319 -160.10893 355.41130
|
|
8230.0000 -162.92466 -159.75594 3.16872 1.79079 -160.14734 355.28207
|
|
8235.0000 -163.01736 -160.09819 2.91917 1.80594 -159.90503 366.50879
|
|
8240.0000 -163.48423 -160.47790 3.00632 1.81085 -159.82639 371.32199
|
|
8245.0000 -163.04279 -159.72481 3.31797 1.80623 -159.90030 367.96501
|
|
8250.0000 -163.42727 -160.13341 3.29386 1.79778 -160.03553 365.99166
|
|
FREEZING PROCESS: loop number 34 T-loop= 315.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 315.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.05461 -0.43932 -0.45905
|
|
force_rgl> df(natom) -0.90272 -1.97157 -2.45254
|
|
8255.0000 -163.42394 -161.08762 2.33632 1.77159 -160.45449 336.94254
|
|
8260.0000 -163.43339 -160.82210 2.61129 1.73835 -160.98647 307.87057
|
|
8265.0000 -163.30554 -160.64089 2.66465 1.73394 -161.05693 304.47822
|
|
8270.0000 -163.51360 -161.32928 2.18432 1.72971 -161.12471 300.59141
|
|
8275.0000 -163.77993 -161.01565 2.76429 1.71685 -161.33038 289.58715
|
|
8280.0000 -163.46002 -160.94479 2.51523 1.74614 -160.86179 316.90371
|
|
8285.0000 -163.39589 -161.09417 2.30173 1.74393 -160.89711 316.33475
|
|
8290.0000 -163.45249 -161.14784 2.30465 1.73888 -160.97794 309.10904
|
|
8295.0000 -163.44382 -160.78831 2.65551 1.72010 -161.27833 293.49505
|
|
8300.0000 -163.41901 -161.07211 2.34690 1.73601 -161.02386 304.01780
|
|
8305.0000 -163.69676 -161.19419 2.50258 1.73121 -161.10063 305.37086
|
|
8310.0000 -163.46527 -161.19152 2.27376 1.71949 -161.28818 292.41549
|
|
8315.0000 -163.82328 -161.25346 2.56981 1.72627 -161.17976 297.33396
|
|
8320.0000 -163.37807 -160.95355 2.42451 1.72644 -161.17704 294.87976
|
|
8325.0000 -163.56809 -161.38560 2.18249 1.72528 -161.19547 299.50997
|
|
8330.0000 -163.57453 -161.06644 2.50810 1.72042 -161.27335 291.69672
|
|
8335.0000 -163.80803 -161.16331 2.64472 1.73714 -161.00578 306.42019
|
|
8340.0000 -164.04961 -161.33979 2.70982 1.73024 -161.11610 300.72132
|
|
8345.0000 -163.67708 -160.83237 2.84471 1.73229 -161.08331 301.69547
|
|
8350.0000 -163.63369 -160.99701 2.63668 1.73712 -161.00604 306.73133
|
|
8355.0000 -163.46011 -160.88244 2.57767 1.74069 -160.94895 309.63765
|
|
8360.0000 -163.64249 -161.35625 2.28624 1.74057 -160.95081 308.40970
|
|
8365.0000 -163.39061 -161.04060 2.35001 1.73581 -161.02711 304.54154
|
|
8370.0000 -163.40041 -160.74676 2.65365 1.74889 -160.81783 318.15964
|
|
8375.0000 -163.21745 -160.24003 2.97743 1.77048 -160.47230 339.63515
|
|
8380.0000 -163.41144 -160.43363 2.97782 1.77571 -160.38868 343.10848
|
|
8385.0000 -162.78350 -160.35851 2.42500 1.76632 -160.53882 333.44363
|
|
8390.0000 -163.99738 -161.59162 2.40576 1.73529 -161.03535 302.16319
|
|
8395.0000 -163.53220 -160.69574 2.83646 1.73156 -161.09496 300.50646
|
|
8400.0000 -163.79813 -161.43580 2.36233 1.72594 -161.18491 296.93620
|
|
8405.0000 -163.85855 -161.64462 2.21393 1.69406 -161.69496 268.47814
|
|
8410.0000 -163.95467 -161.54386 2.41081 1.71184 -161.41057 287.47872
|
|
8415.0000 -162.83596 -160.48322 2.35274 1.73495 -161.04073 308.00081
|
|
8420.0000 -163.55404 -161.17771 2.37632 1.74067 -160.94924 310.90935
|
|
8425.0000 -163.76991 -160.96498 2.80493 1.73835 -160.98641 309.80476
|
|
8430.0000 -163.59941 -161.08404 2.51537 1.72896 -161.13662 298.23368
|
|
8435.0000 -163.41944 -160.37796 3.04148 1.74801 -160.83179 319.64034
|
|
8440.0000 -163.08736 -160.37195 2.71541 1.75809 -160.67058 325.77381
|
|
8445.0000 -163.35259 -161.02676 2.32584 1.75551 -160.71179 324.19101
|
|
8450.0000 -163.17895 -160.39358 2.78536 1.74520 -160.87687 313.08583
|
|
8455.0000 -163.50712 -161.08057 2.42655 1.74602 -160.86371 314.96823
|
|
8460.0000 -163.76595 -161.44164 2.32431 1.71553 -161.35153 287.95876
|
|
8465.0000 -163.49944 -160.69831 2.80113 1.74344 -160.90500 312.50590
|
|
8470.0000 -163.35039 -160.78503 2.56536 1.76987 -160.48206 334.46098
|
|
8475.0000 -163.60103 -160.55970 3.04134 1.77006 -160.47898 335.38554
|
|
8480.0000 -163.73951 -161.54282 2.19669 1.73828 -160.98750 305.11971
|
|
8485.0000 -163.43105 -161.13427 2.29678 1.71485 -161.36247 290.23731
|
|
8490.0000 -163.05470 -160.40348 2.65122 1.74371 -160.90067 311.55493
|
|
8495.0000 -163.56336 -160.90061 2.66275 1.75696 -160.68866 326.22056
|
|
8500.0000 -163.52506 -160.61742 2.90764 1.74460 -160.88645 314.44102
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 13 [min], 20.9355854 [s].
|
|
main_MD> Deallocating global variables
|