1869 lines
184 KiB
Plaintext
1869 lines
184 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_90.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 = 90 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1650
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main_MD> Size of nv and nvoiz: 90 9000
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main_MD> Size of nv and nvoiz: 90 9000
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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 = 90
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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> 2.5873410983191212E-002 -1.2179423196757315E-002 6.7664509231963321E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29065840096229556 0.31497941019492404 0.29708177239951372 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6155064494436903E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.70798 5.12335 0.13426
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force_rgl> df(natom) 2.34201 -2.00479 2.87281
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preparo> THERMALIZATION PROCESS AT 1131.7616582321107
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -200.97677349061379 13.507913130844980 -214.48468662145876 6.7652449449435211E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 33
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FREEZING PROCESS: loop number 1 T-loop= 1109.0000000000000
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main_MD> interactions number 1 at Temperature= 1109.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.85065 5.13391 0.53152
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force_rgl> df(natom) 0.52899 0.33866 0.45609
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5.0000 -215.98503 -202.50658 13.47844 3.18125 -201.61101 1119.25971
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10.0000 -215.00909 -203.06006 11.94903 3.07372 -203.77061 1039.02243
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15.0000 -216.71731 -203.54871 13.16860 3.07041 -203.83709 1053.96787
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20.0000 -215.26994 -203.91196 11.35798 3.08046 -203.63508 1076.41882
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25.0000 -215.44300 -203.44602 11.99698 3.06806 -203.88418 1040.23191
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30.0000 -212.26116 -199.25146 13.00970 3.20392 -201.15565 1115.68269
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35.0000 -216.58332 -201.79393 14.78939 3.25229 -200.18423 1160.37786
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40.0000 -214.10883 -200.48757 13.62125 3.26693 -199.89026 1195.61870
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45.0000 -215.15897 -201.15741 14.00156 3.13388 -202.56241 1118.97562
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50.0000 -216.77048 -204.75054 12.01994 3.08655 -203.51288 1094.79588
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55.0000 -214.11930 -200.02170 14.09761 3.14502 -202.33864 1135.41564
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60.0000 -216.42449 -204.34984 12.07466 3.17892 -201.65772 1131.45271
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65.0000 -214.87348 -202.52048 12.35300 3.11556 -202.93015 1086.96533
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70.0000 -215.75969 -203.53406 12.22563 3.10533 -203.13564 1095.60576
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75.0000 -216.92450 -203.24580 13.67869 3.10087 -203.22526 1094.70518
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80.0000 -215.35488 -203.17101 12.18386 3.11090 -203.02383 1080.61446
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85.0000 -216.18378 -204.08824 12.09554 3.11158 -203.01012 1101.69308
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90.0000 -215.92727 -203.46554 12.46173 3.06265 -203.99281 1065.78937
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95.0000 -215.45232 -201.27811 14.17422 3.13085 -202.62322 1073.58402
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100.0000 -213.44106 -200.92825 12.51282 3.21042 -201.02508 1156.48932
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105.0000 -216.05342 -203.86206 12.19137 3.13853 -202.46899 1120.34286
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110.0000 -214.50344 -203.63398 10.86945 3.11544 -202.93266 1087.99595
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115.0000 -213.38495 -202.20119 11.18377 3.17495 -201.73744 1117.61310
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120.0000 -216.99525 -205.25589 11.73935 3.06674 -203.91068 1076.60770
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125.0000 -216.38694 -205.23660 11.15035 2.98600 -205.53227 999.20234
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130.0000 -217.83649 -203.40407 14.43242 2.96837 -205.88622 985.70222
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135.0000 -216.64683 -202.88677 13.76006 3.09403 -203.36271 1062.53716
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140.0000 -217.18544 -204.94632 12.23913 3.03814 -204.48516 1062.31116
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145.0000 -214.34261 -200.68724 13.65537 3.13563 -202.52714 1110.95808
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150.0000 -215.74202 -202.40408 13.33794 3.13421 -202.55569 1142.32450
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155.0000 -212.39470 -198.79942 13.59528 3.22543 -200.72368 1181.21786
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160.0000 -213.95599 -201.79267 12.16332 3.32213 -198.78173 1201.60546
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165.0000 -214.31951 -201.40489 12.91462 3.15055 -202.22744 1101.93219
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170.0000 -214.54900 -201.58301 12.96599 3.18960 -201.44328 1137.54351
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175.0000 -217.53357 -204.40488 13.12869 3.11740 -202.89320 1101.01226
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180.0000 -215.65558 -201.93281 13.72277 3.11272 -202.98732 1078.21237
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185.0000 -214.41680 -200.22609 14.19071 3.19856 -201.26327 1140.51222
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190.0000 -215.48752 -202.29571 13.19181 3.19320 -201.37099 1173.98964
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195.0000 -212.02917 -198.94389 13.08528 3.22972 -200.63748 1165.35168
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200.0000 -216.63917 -203.07919 13.55998 3.17829 -201.67040 1115.61184
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205.0000 -217.37642 -203.48923 13.88719 3.09626 -203.31785 1078.90639
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210.0000 -214.09967 -202.21367 11.88599 3.13398 -202.56027 1110.88275
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215.0000 -215.63065 -204.58605 11.04460 3.04883 -204.27046 1055.80486
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220.0000 -216.82448 -203.81208 13.01240 3.04506 -204.34618 1059.19427
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225.0000 -216.30059 -205.54679 10.75380 3.03797 -204.48839 1033.54730
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230.0000 -216.69176 -206.05305 10.63871 3.02127 -204.82389 1033.83062
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235.0000 -216.35831 -202.27776 14.08055 3.07872 -203.67017 1075.55830
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240.0000 -217.25453 -203.72320 13.53133 3.10980 -203.04596 1087.76393
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245.0000 -214.59315 -201.76427 12.82889 3.10867 -203.06857 1101.97098
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250.0000 -214.57780 -202.91616 11.66164 3.18746 -201.48632 1144.22982
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FREEZING PROCESS: loop number 2 T-loop= 1084.0000000000000
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main_MD> interactions number 2 at Temperature= 1084.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 4.95018 -3.12308 -1.45629
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force_rgl> df(natom) -4.03804 1.67101 1.80549
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255.0000 -216.34004 -203.35509 12.98495 3.08635 -203.51680 1066.84610
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260.0000 -216.12707 -203.89624 12.23083 3.07013 -203.84255 1091.88139
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265.0000 -214.30594 -201.02749 13.27845 3.14019 -202.43568 1123.46280
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270.0000 -215.45069 -203.67590 11.77479 3.18394 -201.55696 1127.56730
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275.0000 -219.14346 -205.70628 13.43718 3.00216 -205.20769 1037.23584
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280.0000 -216.86223 -204.83649 12.02574 2.99504 -205.35071 1059.76184
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285.0000 -217.04173 -204.23186 12.80987 2.98860 -205.47998 1029.52732
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290.0000 -215.56872 -202.37334 13.19538 3.10918 -203.05829 1069.75504
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295.0000 -214.50122 -202.05947 12.44175 3.13718 -202.49612 1078.96710
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300.0000 -214.67129 -201.70797 12.96332 3.15111 -202.21630 1108.67624
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305.0000 -212.88571 -200.19290 12.69280 3.16732 -201.89085 1106.13247
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310.0000 -213.41319 -199.77005 13.64314 3.31573 -198.91027 1210.18484
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315.0000 -213.39276 -201.45426 11.93849 3.16921 -201.85280 1117.14210
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320.0000 -214.35004 -202.40947 11.94057 3.14685 -202.30175 1081.66834
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325.0000 -214.99069 -201.95551 13.03518 3.13789 -202.48172 1099.01988
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330.0000 -215.96142 -203.55239 12.40903 3.12603 -202.71994 1096.52841
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335.0000 -215.78518 -203.55158 12.23360 3.09539 -203.33529 1078.26092
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340.0000 -215.70422 -203.32078 12.38345 3.12226 -202.79560 1081.38083
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345.0000 -213.35015 -200.52191 12.82823 3.15280 -202.18242 1099.12307
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350.0000 -217.62502 -204.17620 13.44882 3.12183 -202.80436 1100.83256
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355.0000 -215.54038 -201.50869 14.03169 3.15832 -202.07143 1108.19305
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360.0000 -215.62966 -200.51551 15.11415 3.24824 -200.26556 1180.81029
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365.0000 -216.36256 -200.63511 15.72745 3.22212 -200.79026 1162.95327
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370.0000 -217.42470 -202.41103 15.01367 3.16833 -201.87038 1141.28252
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375.0000 -216.30887 -205.58247 10.72639 3.10191 -203.20446 1093.45497
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380.0000 -218.83403 -205.11376 13.72027 3.01640 -204.92160 1032.86326
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385.0000 -216.57607 -204.98699 11.58909 2.99936 -205.26389 1027.44988
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390.0000 -215.18934 -203.70477 11.48458 3.07198 -203.80550 1067.29933
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395.0000 -217.39438 -204.50267 12.89171 3.05410 -204.16446 1056.70209
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400.0000 -219.01325 -205.37416 13.63909 3.00487 -205.15331 1012.83596
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405.0000 -217.02242 -203.79203 13.23040 3.01208 -205.00847 1029.87417
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410.0000 -213.94665 -202.00147 11.94518 3.13682 -202.50324 1098.13229
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415.0000 -215.14929 -201.52767 13.62162 3.21010 -201.03162 1140.61604
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420.0000 -215.43752 -203.05892 12.37860 3.13857 -202.46805 1102.51155
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425.0000 -214.78630 -201.95844 12.82786 3.18378 -201.56018 1133.83819
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430.0000 -214.87591 -201.44664 13.42927 3.15724 -202.09318 1117.10902
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435.0000 -214.55066 -201.71149 12.83917 3.21378 -200.95763 1130.64262
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440.0000 -216.68417 -204.81039 11.87378 3.10508 -203.14066 1056.34981
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445.0000 -217.36104 -203.98520 13.37584 3.02880 -204.67270 1024.35217
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450.0000 -216.97338 -205.44498 11.52840 3.10002 -203.24235 1112.86817
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455.0000 -213.89313 -202.51781 11.37532 3.07274 -203.79015 1053.28537
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460.0000 -216.97866 -203.88475 13.09390 3.10266 -203.18940 1061.86747
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465.0000 -215.21965 -203.98261 11.23704 3.09092 -203.42504 1080.27409
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470.0000 -215.16445 -202.38157 12.78288 3.08524 -203.53914 1064.87165
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475.0000 -217.00748 -202.91139 14.09608 3.16013 -202.03518 1152.73581
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480.0000 -217.89064 -203.87456 14.01608 3.06926 -203.86011 1065.15218
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485.0000 -213.69954 -201.63420 12.06534 3.12210 -202.79893 1089.63762
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490.0000 -216.37679 -202.74836 13.62843 3.19212 -201.39278 1134.30566
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495.0000 -215.30601 -202.81601 12.48999 3.17803 -201.67573 1135.63277
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500.0000 -215.46387 -204.15221 11.31166 3.09503 -203.34257 1076.08766
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FREEZING PROCESS: loop number 3 T-loop= 1059.0000000000000
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main_MD> interactions number 3 at Temperature= 1059.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.94575 1.20423 -0.28485
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force_rgl> df(natom) 6.83349 2.59928 7.94443
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505.0000 -215.44769 -202.66734 12.78035 3.09606 -203.32191 1084.56922
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510.0000 -214.24756 -200.60259 13.64497 3.17958 -201.64455 1109.71911
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515.0000 -215.50174 -203.30694 12.19480 3.15302 -202.17800 1124.32345
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520.0000 -213.10877 -200.88478 12.22399 3.11318 -202.97809 1098.37008
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525.0000 -214.24449 -201.89921 12.34528 3.24924 -200.24545 1193.99492
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530.0000 -215.04255 -201.93000 13.11255 3.21243 -200.98487 1127.47856
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535.0000 -217.66880 -204.51503 13.15378 3.11131 -203.01554 1085.65876
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540.0000 -215.83682 -202.94557 12.89125 3.11514 -202.93867 1110.88945
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545.0000 -214.87708 -202.62882 12.24826 3.06552 -203.93517 1080.62496
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550.0000 -218.06714 -205.62234 12.44480 3.07301 -203.78487 1062.64165
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555.0000 -216.05134 -204.77969 11.27165 2.97874 -205.67803 1009.11169
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560.0000 -217.19386 -204.18036 13.01350 3.07805 -203.68354 1069.80948
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|
565.0000 -215.03466 -201.08786 13.94680 3.15074 -202.22378 1128.37740
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570.0000 -215.22670 -201.13420 14.09250 3.21524 -200.92836 1143.42101
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|
575.0000 -215.34550 -203.29588 12.04962 3.16026 -202.03261 1132.98533
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580.0000 -216.43945 -202.58083 13.85862 3.09080 -203.42758 1071.12825
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585.0000 -216.73579 -204.72016 12.01563 3.11973 -202.84642 1094.53333
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|
590.0000 -217.48830 -204.26533 13.22297 3.12886 -202.66312 1113.51092
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|
595.0000 -214.33563 -202.09443 12.24120 3.07445 -203.75583 1042.24466
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|
600.0000 -214.80391 -202.67294 12.13097 3.21494 -200.93436 1186.76370
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|
605.0000 -216.40176 -204.68748 11.71428 3.08291 -203.58601 1065.63256
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|
610.0000 -216.15867 -202.32064 13.83803 3.07412 -203.76249 1064.51692
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|
615.0000 -217.64054 -205.17352 12.46702 3.07029 -203.83933 1049.06871
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|
620.0000 -217.20013 -206.14023 11.05989 2.97717 -205.70955 986.81935
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|
625.0000 -215.85725 -204.77388 11.08338 3.01401 -204.96959 1046.25359
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|
630.0000 -217.46631 -206.31465 11.15165 2.97477 -205.75780 1014.72004
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|
635.0000 -218.53807 -206.26759 12.27049 2.96232 -206.00777 1036.13355
|
|
640.0000 -218.36556 -206.64865 11.71690 2.97883 -205.67625 1016.44136
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|
645.0000 -219.59456 -208.24502 11.34954 2.94663 -206.32286 989.28371
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|
650.0000 -218.04672 -206.77922 11.26750 2.86043 -208.05397 947.82595
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|
655.0000 -216.38663 -203.06413 13.32251 3.02758 -204.69714 1044.17979
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|
660.0000 -216.13020 -202.24854 13.88166 3.10828 -203.07650 1080.01441
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|
665.0000 -215.49896 -202.56552 12.93344 3.17468 -201.74285 1119.18204
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|
670.0000 -214.24074 -201.33458 12.90616 3.16227 -201.99221 1111.93855
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|
675.0000 -214.30942 -201.28342 13.02600 3.20702 -201.09350 1130.80823
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|
680.0000 -215.68648 -203.60973 12.07675 3.17233 -201.79013 1102.62458
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|
685.0000 -214.52253 -202.90597 11.61656 3.02420 -204.76498 1010.75479
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|
690.0000 -213.07337 -199.70872 13.36465 3.19756 -201.28343 1114.90929
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|
695.0000 -214.19355 -203.63555 10.55800 3.20323 -201.16964 1144.77810
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|
700.0000 -215.86221 -203.29804 12.56417 3.08739 -203.49606 1073.36319
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|
705.0000 -216.57085 -204.14936 12.42149 3.07137 -203.81763 1080.26106
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|
710.0000 -217.51944 -204.77508 12.74436 2.99920 -205.26718 1018.64189
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|
715.0000 -215.64695 -203.44975 12.19720 3.04460 -204.35536 1053.18861
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|
720.0000 -217.22109 -205.44125 11.77983 3.04023 -204.44319 1048.74425
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|
725.0000 -217.37735 -207.09722 10.28013 3.00822 -205.08591 1034.92359
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|
730.0000 -217.08680 -205.95120 11.13560 2.95778 -206.09893 986.33511
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|
735.0000 -216.15200 -202.22656 13.92544 3.03691 -204.50985 1014.39527
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|
740.0000 -216.05582 -202.58886 13.46696 3.11973 -202.84647 1117.16513
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|
745.0000 -215.42599 -201.90269 13.52330 3.11496 -202.94225 1097.79327
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750.0000 -215.14620 -202.80755 12.33865 3.15515 -202.13518 1109.64542
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FREEZING PROCESS: loop number 4 T-loop= 1034.0000000000000
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main_MD> interactions number 4 at Temperature= 1034.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.95825 0.09602 5.54622
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|
force_rgl> df(natom) 2.72806 0.02636 -1.12291
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|
755.0000 -216.72260 -203.07517 13.64743 3.07641 -203.71649 1061.18751
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|
760.0000 -216.72400 -204.17222 12.55178 3.05278 -204.19097 1046.65634
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|
765.0000 -218.48040 -208.27295 10.20745 2.96988 -205.85597 990.00947
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|
770.0000 -217.57412 -205.30168 12.27244 2.92475 -206.76221 990.21022
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|
775.0000 -218.43213 -208.02616 10.40597 2.94997 -206.25587 992.14670
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|
780.0000 -217.04913 -205.11150 11.93762 2.91937 -206.87031 968.36049
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|
785.0000 -217.00503 -205.44887 11.55616 3.03855 -204.47684 1032.78821
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|
790.0000 -217.76651 -203.77555 13.99097 3.05152 -204.21644 1036.37519
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|
795.0000 -216.88249 -205.48542 11.39707 3.00287 -205.19339 1005.06073
|
|
800.0000 -214.91511 -202.84902 12.06610 3.09539 -203.33528 1071.12785
|
|
805.0000 -218.02003 -205.99353 12.02650 2.98727 -205.50659 987.10930
|
|
810.0000 -219.08704 -207.07736 12.00968 2.92702 -206.71660 982.58137
|
|
815.0000 -218.25518 -206.93293 11.32225 2.89008 -207.45850 974.43370
|
|
820.0000 -219.97042 -208.47070 11.49972 2.89507 -207.35827 953.38983
|
|
825.0000 -219.66011 -208.32795 11.33216 2.86958 -207.87028 945.59575
|
|
830.0000 -218.20075 -205.85201 12.34874 2.89292 -207.40150 964.07781
|
|
835.0000 -216.82455 -204.82862 11.99592 2.98534 -205.54552 1014.51594
|
|
840.0000 -217.33665 -204.76866 12.56799 3.04843 -204.27836 1026.66983
|
|
845.0000 -216.11039 -203.51985 12.59055 3.05034 -204.24006 1045.80822
|
|
850.0000 -217.45206 -205.16745 12.28461 3.06281 -203.98955 1054.08058
|
|
855.0000 -216.24838 -205.50984 10.73854 3.02773 -204.69404 1034.01063
|
|
860.0000 -216.81775 -205.09768 11.72007 3.01257 -204.99850 1010.19172
|
|
865.0000 -218.66656 -207.89240 10.77416 2.88081 -207.64465 951.18188
|
|
870.0000 -217.92639 -206.92495 11.00144 2.87900 -207.68105 958.14926
|
|
875.0000 -216.14239 -204.70060 11.44179 2.92444 -206.76842 975.20498
|
|
880.0000 -216.24451 -204.20956 12.03495 3.02100 -204.82937 1019.61647
|
|
885.0000 -216.52245 -204.47269 12.04977 3.04541 -204.33904 1040.02917
|
|
890.0000 -218.22369 -206.70336 11.52033 2.93899 -206.47623 974.89197
|
|
895.0000 -218.65699 -205.84876 12.80823 2.93392 -206.57803 939.08328
|
|
900.0000 -214.25426 -201.98080 12.27346 3.08780 -203.48765 1058.93170
|
|
905.0000 -216.78438 -202.94478 13.83959 3.15231 -202.19212 1106.75648
|
|
910.0000 -214.27807 -199.56806 14.71001 3.21893 -200.85424 1156.12300
|
|
915.0000 -214.37284 -201.18598 13.18686 3.22949 -200.64218 1188.10595
|
|
920.0000 -216.27943 -203.38760 12.89182 3.14771 -202.28458 1126.41720
|
|
925.0000 -214.45020 -203.77484 10.67536 3.11914 -202.85836 1090.50865
|
|
930.0000 -215.50702 -204.20224 11.30478 3.06285 -203.98890 1062.81063
|
|
935.0000 -218.36647 -205.69168 12.67480 3.03917 -204.46434 1038.09142
|
|
940.0000 -215.71724 -205.05879 10.65845 2.99849 -205.28133 1023.71029
|
|
945.0000 -216.84475 -203.43618 13.40858 3.03886 -204.47056 1037.80538
|
|
950.0000 -215.11677 -203.72802 11.38876 3.06394 -203.96694 1056.63515
|
|
955.0000 -216.27562 -204.08599 12.18964 3.08763 -203.49118 1077.76178
|
|
960.0000 -216.68123 -204.67438 12.00684 3.03860 -204.47578 1074.50760
|
|
965.0000 -214.09462 -201.75493 12.33969 3.05513 -204.14383 1050.08317
|
|
970.0000 -216.38562 -205.00839 11.37723 3.07085 -203.82822 1063.67089
|
|
975.0000 -216.89372 -206.09620 10.79752 2.97232 -205.80687 1003.31957
|
|
980.0000 -215.82663 -204.77028 11.05634 3.01912 -204.86713 1020.79611
|
|
985.0000 -218.57493 -206.43236 12.14258 2.97109 -205.83155 989.65757
|
|
990.0000 -214.84094 -203.32825 11.51269 3.01057 -205.03883 1037.76980
|
|
995.0000 -216.40803 -204.71711 11.69092 3.05037 -204.23941 1062.32410
|
|
1000.0000 -215.33443 -203.06560 12.26883 3.11661 -202.90922 1086.58994
|
|
FREEZING PROCESS: loop number 5 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.02359 1.42725 2.23653
|
|
force_rgl> df(natom) -3.61712 -2.27769 -3.53337
|
|
1005.0000 -215.75574 -202.66602 13.08972 3.09317 -203.37985 1093.41803
|
|
1010.0000 -215.97396 -204.61667 11.35730 3.01941 -204.86132 1000.61843
|
|
1015.0000 -217.98959 -209.27394 8.71565 2.95722 -206.11009 992.29219
|
|
1020.0000 -219.27958 -207.80429 11.47528 2.80026 -209.26233 908.67655
|
|
1025.0000 -217.59726 -206.84335 10.75391 2.93638 -206.52871 979.00362
|
|
1030.0000 -218.70733 -206.73619 11.97114 2.91036 -207.05125 951.06831
|
|
1035.0000 -219.57490 -208.50703 11.06787 2.88339 -207.59294 952.93015
|
|
1040.0000 -221.05519 -208.71336 12.34183 2.91581 -206.94190 994.05234
|
|
1045.0000 -217.42521 -205.66665 11.75857 2.87254 -207.81075 929.43222
|
|
1050.0000 -216.29441 -205.28570 11.00871 3.02006 -204.84815 1003.19903
|
|
1055.0000 -219.18433 -207.77645 11.40787 2.94991 -206.25704 978.63969
|
|
1060.0000 -217.95976 -206.15887 11.80089 2.91896 -206.87860 961.89817
|
|
1065.0000 -216.67333 -205.23870 11.43463 2.94002 -206.45562 952.25538
|
|
1070.0000 -218.35059 -207.01720 11.33340 2.94913 -206.27265 990.30847
|
|
1075.0000 -215.30461 -204.96825 10.33637 2.94219 -206.41207 976.67589
|
|
1080.0000 -217.20424 -203.47362 13.73062 3.05360 -204.17466 1057.67448
|
|
1085.0000 -216.84690 -206.93312 9.91378 2.97712 -205.71047 973.50486
|
|
1090.0000 -215.64908 -203.81760 11.83148 2.98182 -205.61618 981.96038
|
|
1095.0000 -215.92364 -203.68865 12.23499 3.03413 -204.56557 1065.11566
|
|
1100.0000 -218.84050 -207.28089 11.55961 2.97604 -205.73225 1025.74745
|
|
1105.0000 -218.12246 -207.54440 10.57806 2.91894 -206.87897 987.31352
|
|
1110.0000 -219.08064 -209.56929 9.51135 2.77015 -209.86706 872.13339
|
|
1115.0000 -218.15166 -208.84224 9.30942 2.80612 -209.14467 907.16347
|
|
1120.0000 -218.01511 -205.37055 12.64456 2.90183 -207.22250 995.12460
|
|
1125.0000 -217.42492 -206.10879 11.31613 2.97813 -205.69027 1017.27610
|
|
1130.0000 -217.80482 -205.01603 12.78879 2.99098 -205.43227 1036.36329
|
|
1135.0000 -218.28618 -206.27397 12.01221 2.96904 -205.87273 996.21044
|
|
1140.0000 -216.88953 -205.61290 11.27663 2.94695 -206.31653 992.33240
|
|
1145.0000 -217.15616 -206.00719 11.14897 2.98057 -205.64122 1022.41392
|
|
1150.0000 -216.73253 -206.48584 10.24669 2.87793 -207.70254 931.09956
|
|
1155.0000 -217.95921 -207.52673 10.43248 2.93391 -206.57832 962.56136
|
|
1160.0000 -217.52386 -205.18406 12.33980 2.93754 -206.50535 973.32976
|
|
1165.0000 -216.42452 -205.14315 11.28138 2.98872 -205.47753 1026.42288
|
|
1170.0000 -218.26754 -205.19712 13.07042 2.99659 -205.31959 1029.50000
|
|
1175.0000 -218.83466 -207.96279 10.87186 2.92265 -206.80453 993.68321
|
|
1180.0000 -218.83296 -207.69007 11.14289 2.90127 -207.23380 947.62156
|
|
1185.0000 -218.24595 -207.56219 10.68377 2.84327 -208.39870 942.87068
|
|
1190.0000 -219.81216 -207.16366 12.64850 2.92354 -206.78667 981.60652
|
|
1195.0000 -219.64701 -207.76703 11.87998 2.89838 -207.29177 985.95875
|
|
1200.0000 -217.51286 -206.53514 10.97772 2.89110 -207.43803 961.16880
|
|
1205.0000 -216.20397 -205.08845 11.11552 2.98301 -205.59227 1016.90326
|
|
1210.0000 -216.58309 -204.72133 11.86176 2.99726 -205.30614 1024.00082
|
|
1215.0000 -217.50299 -206.50419 10.99880 2.99741 -205.30303 1003.77474
|
|
1220.0000 -218.72940 -206.33935 12.39005 2.95943 -206.06582 1003.64473
|
|
1225.0000 -217.06454 -206.13849 10.92605 2.97529 -205.74731 1002.63568
|
|
1230.0000 -215.58363 -204.25639 11.32725 3.00254 -205.20010 1031.20746
|
|
1235.0000 -217.09178 -204.40333 12.68844 3.08004 -203.64364 1075.69666
|
|
1240.0000 -216.73693 -204.80247 11.93446 3.03087 -204.63109 1045.27787
|
|
1245.0000 -218.89334 -206.04483 12.84851 3.00777 -205.09499 1047.95539
|
|
1250.0000 -217.44869 -205.65697 11.79172 2.98275 -205.59737 1039.68354
|
|
FREEZING PROCESS: loop number 6 T-loop= 984.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 984.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.16306 0.49465 0.42513
|
|
force_rgl> df(natom) -3.46270 -4.32145 -0.12918
|
|
1255.0000 -218.16336 -205.43417 12.72919 3.00609 -205.12868 1031.08475
|
|
1260.0000 -217.40822 -204.75245 12.65577 2.98709 -205.51029 1030.60456
|
|
1265.0000 -217.24410 -205.73693 11.50717 3.06236 -203.99862 1048.74605
|
|
1270.0000 -217.43735 -206.62119 10.81616 2.88100 -207.64098 945.17597
|
|
1275.0000 -215.55335 -205.44945 10.10390 2.95115 -206.23215 989.78430
|
|
1280.0000 -218.74328 -206.61956 12.12372 2.96808 -205.89210 973.33528
|
|
1285.0000 -218.76466 -208.48497 10.27969 2.93941 -206.46789 990.00866
|
|
1290.0000 -217.82520 -203.84223 13.98297 2.94216 -206.41270 991.72894
|
|
1295.0000 -215.12660 -203.39924 11.72736 3.05432 -204.16019 1058.82337
|
|
1300.0000 -214.25953 -203.06288 11.19665 3.14193 -202.40066 1097.18430
|
|
1305.0000 -218.17170 -206.11460 12.05710 3.07202 -203.80463 1054.92784
|
|
1310.0000 -219.74234 -207.37394 12.36841 2.91991 -206.85954 978.57782
|
|
1315.0000 -219.41470 -209.60230 9.81240 2.83821 -208.50018 912.44251
|
|
1320.0000 -219.30563 -208.49913 10.80649 2.85775 -208.10786 938.74191
|
|
1325.0000 -216.92711 -205.81271 11.11439 2.86145 -208.03355 924.24393
|
|
1330.0000 -215.05524 -203.51959 11.53565 3.00024 -205.24624 1041.09656
|
|
1335.0000 -218.87246 -206.41952 12.45294 3.03965 -204.45479 1037.76500
|
|
1340.0000 -219.94896 -208.33615 11.61282 2.91744 -206.90899 956.79040
|
|
1345.0000 -217.93868 -205.54295 12.39573 2.91018 -207.05482 968.47967
|
|
1350.0000 -218.02211 -205.93353 12.08857 2.95107 -206.23369 1001.68287
|
|
1355.0000 -217.48036 -205.95061 11.52975 2.93720 -206.51231 976.68467
|
|
1360.0000 -217.14549 -205.13532 12.01017 2.99492 -205.35311 1014.85106
|
|
1365.0000 -215.78784 -204.26327 11.52457 3.00157 -205.21954 1022.66602
|
|
1370.0000 -219.93136 -208.46552 11.46583 2.96870 -205.87958 968.92065
|
|
1375.0000 -216.13108 -206.88518 9.24591 2.90974 -207.06379 960.68982
|
|
1380.0000 -219.83903 -207.41988 12.41916 2.92037 -206.85016 965.89400
|
|
1385.0000 -218.05242 -207.65627 10.39615 2.93008 -206.65524 991.13292
|
|
1390.0000 -217.26735 -205.99210 11.27525 2.94723 -206.31087 990.69839
|
|
1395.0000 -217.62002 -205.76075 11.85928 2.92227 -206.81202 966.02786
|
|
1400.0000 -216.58921 -203.74384 12.84537 3.02504 -204.74820 1027.48085
|
|
1405.0000 -218.14461 -206.97515 11.16946 2.97343 -205.78469 1021.44755
|
|
1410.0000 -218.31308 -206.97344 11.33964 2.98126 -205.62732 1009.36896
|
|
1415.0000 -218.68006 -206.04243 12.63764 2.95386 -206.17757 1020.25473
|
|
1420.0000 -217.16898 -204.32667 12.84232 3.00227 -205.20545 1038.48419
|
|
1425.0000 -216.79566 -203.52514 13.27052 3.05973 -204.05153 1050.30519
|
|
1430.0000 -216.57181 -203.71750 12.85431 3.14519 -202.33520 1129.00599
|
|
1435.0000 -215.41334 -202.28145 13.13190 3.08800 -203.48366 1059.17273
|
|
1440.0000 -215.85068 -204.10803 11.74265 3.17795 -201.67727 1127.46305
|
|
1445.0000 -217.54780 -206.13182 11.41598 3.07195 -203.80613 1051.08611
|
|
1450.0000 -218.18885 -205.24425 12.94460 3.01183 -205.01354 1038.50891
|
|
1455.0000 -217.09920 -206.12684 10.97237 2.95472 -206.16041 994.80372
|
|
1460.0000 -220.48532 -207.94767 12.53765 2.90940 -207.07064 959.76274
|
|
1465.0000 -218.66093 -207.82840 10.83253 2.87810 -207.69908 967.41263
|
|
1470.0000 -217.69137 -206.02381 11.66756 2.89392 -207.38149 941.79466
|
|
1475.0000 -217.08928 -204.55065 12.53863 2.99111 -205.42951 997.14045
|
|
1480.0000 -217.29841 -206.32744 10.97097 2.98304 -205.59173 996.85109
|
|
1485.0000 -217.51755 -205.82981 11.68773 2.98149 -205.62278 1007.69358
|
|
1490.0000 -218.17454 -205.44692 12.72761 2.97901 -205.67258 994.83087
|
|
1495.0000 -220.48760 -208.99712 11.49048 2.92834 -206.69012 981.22543
|
|
1500.0000 -218.68268 -206.94828 11.73440 2.84794 -208.30494 931.60836
|
|
FREEZING PROCESS: loop number 7 T-loop= 959.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 959.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.68952 1.63172 2.59956
|
|
force_rgl> df(natom) 1.49328 2.42518 4.41634
|
|
1505.0000 -218.84533 -208.43548 10.40986 2.88651 -207.53020 951.27596
|
|
1510.0000 -218.43439 -206.74704 11.68736 2.79694 -209.32910 916.17772
|
|
1515.0000 -218.02031 -207.29883 10.72148 2.92993 -206.65828 978.33141
|
|
1520.0000 -218.05103 -205.32488 12.72615 2.96714 -205.91090 978.77518
|
|
1525.0000 -218.79074 -207.36040 11.43034 2.96422 -205.96953 987.02991
|
|
1530.0000 -217.37284 -207.82811 9.54473 2.88894 -207.48155 926.23907
|
|
1535.0000 -218.32105 -209.00869 9.31236 2.87300 -207.80154 930.94415
|
|
1540.0000 -218.50405 -206.16310 12.34095 2.90472 -207.16454 935.67540
|
|
1545.0000 -218.67977 -207.85571 10.82406 2.86768 -207.90833 938.66565
|
|
1550.0000 -219.55462 -208.49256 11.06206 2.84445 -208.37495 925.27397
|
|
1555.0000 -218.74742 -207.77719 10.97022 2.86936 -207.87467 923.91127
|
|
1560.0000 -219.51003 -209.29872 10.21130 2.85086 -208.24627 921.59656
|
|
1565.0000 -218.36337 -207.51783 10.84554 2.89361 -207.38773 946.88198
|
|
1570.0000 -218.07034 -205.66445 12.40589 2.90599 -207.13898 948.70596
|
|
1575.0000 -217.04873 -204.80828 12.24044 3.00897 -205.07099 1007.29959
|
|
1580.0000 -217.37318 -205.63356 11.73962 3.01475 -204.95484 1019.37347
|
|
1585.0000 -218.00935 -206.45105 11.55830 2.94729 -206.30969 1010.50028
|
|
1590.0000 -217.34746 -205.79602 11.55144 2.97384 -205.77643 966.77198
|
|
1595.0000 -216.95082 -205.42302 11.52780 2.98413 -205.56968 1022.98571
|
|
1600.0000 -220.29254 -208.62570 11.66684 2.89078 -207.44455 987.47098
|
|
1605.0000 -218.07208 -206.28358 11.78850 2.90077 -207.24378 969.61848
|
|
1610.0000 -218.41030 -205.58372 12.82658 3.01562 -204.93726 1014.34270
|
|
1615.0000 -217.50458 -206.23466 11.26991 3.00369 -205.17688 1030.58171
|
|
1620.0000 -218.25679 -207.82136 10.43543 2.87104 -207.84101 919.71633
|
|
1625.0000 -219.41621 -208.65310 10.76311 2.87526 -207.75618 942.26942
|
|
1630.0000 -218.69957 -208.77317 9.92640 2.85694 -208.12411 922.14798
|
|
1635.0000 -219.13946 -207.32339 11.81608 2.87904 -207.68020 933.19034
|
|
1640.0000 -219.04739 -206.79938 12.24800 2.93547 -206.54696 969.21428
|
|
1645.0000 -219.78816 -207.23132 12.55684 2.90254 -207.20836 970.45254
|
|
1650.0000 -220.64273 -210.39768 10.24505 2.79761 -209.31572 895.70788
|
|
1655.0000 -218.67240 -207.35645 11.31596 2.81044 -209.05791 897.15645
|
|
1660.0000 -219.90369 -208.68327 11.22041 2.82515 -208.76258 906.72251
|
|
1665.0000 -219.72806 -209.31896 10.40910 2.85803 -208.10224 928.96095
|
|
1670.0000 -219.85537 -208.78255 11.07282 2.81808 -208.90449 918.29005
|
|
1675.0000 -218.96070 -209.18329 9.77741 2.84118 -208.44070 929.76379
|
|
1680.0000 -215.60319 -205.08733 10.51586 2.90473 -207.16428 959.53395
|
|
1685.0000 -220.45762 -209.21499 11.24262 2.86981 -207.86558 936.93237
|
|
1690.0000 -219.50698 -206.69200 12.81499 2.84952 -208.27318 928.11386
|
|
1695.0000 -215.32046 -203.32866 11.99181 2.96327 -205.98861 1012.07233
|
|
1700.0000 -217.15163 -206.93343 10.21821 3.00063 -205.23835 1024.50498
|
|
1705.0000 -218.80625 -208.45565 10.35060 2.89257 -207.40848 962.45394
|
|
1710.0000 -218.60024 -207.52221 11.07803 2.85551 -208.15275 923.54600
|
|
1715.0000 -217.26727 -205.27815 11.98912 2.96772 -205.89930 979.86445
|
|
1720.0000 -216.78123 -205.17367 11.60756 2.98655 -205.52112 1008.21886
|
|
1725.0000 -218.85835 -208.06662 10.79173 2.99452 -205.36112 1024.16382
|
|
1730.0000 -218.62110 -208.07737 10.54373 2.88044 -207.65212 932.15434
|
|
1735.0000 -218.72173 -208.48069 10.24104 2.82832 -208.69891 927.30903
|
|
1740.0000 -219.88269 -208.24985 11.63284 2.85377 -208.18776 910.84821
|
|
1745.0000 -218.74867 -207.46209 11.28658 2.90503 -207.15826 985.30529
|
|
1750.0000 -219.46605 -209.26685 10.19920 2.86391 -207.98413 953.30254
|
|
FREEZING PROCESS: loop number 8 T-loop= 934.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 934.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.76729 1.21606 -2.27281
|
|
force_rgl> df(natom) 1.60620 -0.34671 -0.38684
|
|
1755.0000 -218.49978 -207.72286 10.77692 2.84077 -208.44880 941.99641
|
|
1760.0000 -219.12590 -207.65183 11.47407 2.84341 -208.39590 955.96086
|
|
1765.0000 -220.30705 -210.20758 10.09947 2.84490 -208.36594 952.78434
|
|
1770.0000 -220.02445 -208.72188 11.30257 2.82951 -208.67498 898.79269
|
|
1775.0000 -218.15259 -208.81568 9.33691 2.80488 -209.16972 920.86043
|
|
1780.0000 -220.45175 -211.17057 9.28118 2.78233 -209.62254 873.94078
|
|
1785.0000 -218.17138 -207.58002 10.59136 2.79577 -209.35257 890.01241
|
|
1790.0000 -217.87479 -205.62100 12.25380 2.93386 -206.57927 975.15040
|
|
1795.0000 -218.06837 -206.09505 11.97332 2.97323 -205.78862 999.08796
|
|
1800.0000 -218.24545 -206.69098 11.55447 2.90295 -207.20011 978.74707
|
|
1805.0000 -218.90884 -207.73554 11.17330 2.89281 -207.40375 972.48984
|
|
1810.0000 -218.07797 -208.29547 9.78249 2.86753 -207.91144 942.22841
|
|
1815.0000 -221.10514 -209.29639 11.80875 2.82827 -208.69995 923.93811
|
|
1820.0000 -219.27052 -208.77675 10.49377 2.81099 -209.04689 907.81135
|
|
1825.0000 -221.05343 -211.30658 9.74685 2.77124 -209.84512 892.54149
|
|
1830.0000 -220.50904 -208.57631 11.93273 2.76912 -209.88777 876.52034
|
|
1835.0000 -217.24565 -207.96013 9.28552 2.83094 -208.64636 913.81448
|
|
1840.0000 -218.75975 -207.36312 11.39663 2.84923 -208.27898 937.75595
|
|
1845.0000 -217.20205 -205.59576 11.60629 2.94983 -206.25865 964.91691
|
|
1850.0000 -218.05398 -206.07649 11.97749 2.97491 -205.75490 1021.05368
|
|
1855.0000 -218.05855 -205.25003 12.80852 2.97172 -205.81901 1010.91592
|
|
1860.0000 -219.27775 -207.30861 11.96914 2.95920 -206.07032 980.71442
|
|
1865.0000 -217.92670 -206.04477 11.88193 2.91924 -206.87292 976.77318
|
|
1870.0000 -219.86763 -209.07594 10.79169 2.85961 -208.07058 943.72127
|
|
1875.0000 -218.57473 -206.59727 11.97746 2.90012 -207.25696 961.80805
|
|
1880.0000 -218.17415 -207.04599 11.12815 2.91325 -206.99321 951.23967
|
|
1885.0000 -218.28335 -207.30986 10.97349 2.92956 -206.66560 965.70334
|
|
1890.0000 -218.12650 -208.12962 9.99687 2.87826 -207.69599 946.03631
|
|
1895.0000 -219.16918 -208.36227 10.80690 2.82298 -208.80619 914.48214
|
|
1900.0000 -216.78687 -204.76445 12.02242 2.88872 -207.48580 952.49684
|
|
1905.0000 -217.64445 -207.21339 10.43106 2.98762 -205.49958 999.20331
|
|
1910.0000 -219.24594 -208.06667 11.17927 2.87563 -207.74873 929.78629
|
|
1915.0000 -218.56634 -208.93233 9.63401 2.81715 -208.92330 914.22161
|
|
1920.0000 -219.07215 -206.44724 12.62491 2.86680 -207.92600 925.31380
|
|
1925.0000 -218.51019 -207.13001 11.38018 2.90389 -207.18113 951.02932
|
|
1930.0000 -219.36399 -207.49192 11.87208 2.95313 -206.19229 985.41996
|
|
1935.0000 -221.02082 -209.34460 11.67622 2.83279 -208.60910 947.76968
|
|
1940.0000 -218.86316 -208.31140 10.55176 2.78946 -209.47922 891.67878
|
|
1945.0000 -219.13222 -207.58493 11.54729 2.87589 -207.74347 953.59575
|
|
1950.0000 -218.53677 -207.71809 10.81868 2.90257 -207.20772 973.61953
|
|
1955.0000 -219.93934 -209.70985 10.22949 2.78565 -209.55591 891.40453
|
|
1960.0000 -216.34954 -206.49723 9.85231 2.89091 -207.44186 926.94976
|
|
1965.0000 -219.05496 -208.32654 10.72841 2.88916 -207.47703 916.06749
|
|
1970.0000 -219.45834 -206.13122 13.32712 2.92967 -206.66349 976.76268
|
|
1975.0000 -218.86764 -206.71006 12.15758 2.95156 -206.22386 976.49907
|
|
1980.0000 -219.26059 -207.96114 11.29945 2.83482 -208.56838 919.10309
|
|
1985.0000 -219.10244 -209.35838 9.74407 2.77441 -209.78161 895.96526
|
|
1990.0000 -217.26885 -206.00449 11.26436 2.89231 -207.41386 954.84156
|
|
1995.0000 -217.97449 -206.96849 11.00600 2.93152 -206.62632 956.13033
|
|
2000.0000 -219.57100 -208.38767 11.18334 2.83584 -208.54794 923.86072
|
|
FREEZING PROCESS: loop number 9 T-loop= 909.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.06845 5.33390 4.14604
|
|
force_rgl> df(natom) -0.17813 1.17913 1.21721
|
|
2005.0000 -219.47040 -209.31780 10.15260 2.80734 -209.12032 900.90922
|
|
2010.0000 -219.29484 -209.89300 9.40183 2.76037 -210.06351 877.95992
|
|
2015.0000 -221.24790 -209.98302 11.26488 2.78615 -209.54581 900.74303
|
|
2020.0000 -220.77944 -210.52665 10.25279 2.82613 -208.74285 921.47486
|
|
2025.0000 -220.04113 -210.48824 9.55289 2.75122 -210.24733 874.35958
|
|
2030.0000 -221.85591 -211.15076 10.70515 2.72987 -210.67596 865.62059
|
|
2035.0000 -221.55889 -210.91073 10.64816 2.74843 -210.30330 878.31675
|
|
2040.0000 -219.81568 -210.70914 9.10655 2.78868 -209.49496 868.24344
|
|
2045.0000 -220.66119 -209.84792 10.81327 2.77723 -209.72489 902.08055
|
|
2050.0000 -219.68197 -209.81058 9.87139 2.76716 -209.92712 911.97280
|
|
2055.0000 -220.91331 -210.20613 10.70718 2.78899 -209.48870 860.25524
|
|
2060.0000 -220.94279 -210.60339 10.33940 2.78070 -209.65524 881.32675
|
|
2065.0000 -219.33149 -210.63488 8.69661 2.73204 -210.63254 859.14968
|
|
2070.0000 -219.70964 -208.44423 11.26541 2.80117 -209.24412 901.62541
|
|
2075.0000 -220.35700 -210.00731 10.34969 2.78815 -209.50559 892.51357
|
|
2080.0000 -221.70165 -210.59912 11.10253 2.71430 -210.98881 838.22582
|
|
2085.0000 -220.08959 -211.09049 8.99911 2.68436 -211.59011 825.82026
|
|
2090.0000 -220.00298 -209.19335 10.80963 2.75562 -210.15882 861.93021
|
|
2095.0000 -217.80883 -206.05535 11.75348 2.83951 -208.47408 936.56137
|
|
2100.0000 -217.38266 -204.90783 12.47483 2.97073 -205.83894 1001.09436
|
|
2105.0000 -217.72191 -207.09385 10.62805 2.93099 -206.63702 983.24741
|
|
2110.0000 -218.02758 -208.15525 9.87233 2.86835 -207.89489 929.22069
|
|
2115.0000 -218.98351 -208.05909 10.92442 2.90424 -207.17428 952.14967
|
|
2120.0000 -219.02399 -208.57211 10.45188 2.87014 -207.85904 944.32726
|
|
2125.0000 -221.37200 -210.55487 10.81713 2.80593 -209.14863 912.73795
|
|
2130.0000 -219.28389 -207.85657 11.42732 2.74644 -210.34318 869.87553
|
|
2135.0000 -221.30506 -210.55143 10.75364 2.78261 -209.61693 891.46209
|
|
2140.0000 -220.53063 -211.11081 9.41982 2.69930 -211.29009 839.02814
|
|
2145.0000 -220.43527 -210.73087 9.70440 2.71885 -210.89742 863.96545
|
|
2150.0000 -219.90016 -208.24403 11.65613 2.76639 -209.94262 882.18189
|
|
2155.0000 -220.51412 -209.72651 10.78761 2.79670 -209.33384 866.47591
|
|
2160.0000 -219.14537 -209.48199 9.66337 2.81613 -208.94363 902.03903
|
|
2165.0000 -220.96537 -210.66860 10.29677 2.77423 -209.78520 874.81010
|
|
2170.0000 -219.10541 -208.38933 10.71608 2.75646 -210.14205 866.36991
|
|
2175.0000 -221.24468 -210.64233 10.60235 2.75653 -210.14060 887.60937
|
|
2180.0000 -220.68974 -210.11103 10.57871 2.80647 -209.13771 915.75677
|
|
2185.0000 -221.20533 -211.69120 9.51414 2.74411 -210.39005 849.38598
|
|
2190.0000 -222.08266 -212.20070 9.88196 2.67142 -211.84992 832.60168
|
|
2195.0000 -220.18738 -210.18420 10.00318 2.75368 -210.19796 877.33408
|
|
2200.0000 -220.21815 -207.96282 12.25534 2.81932 -208.87964 924.74992
|
|
2205.0000 -218.67671 -206.21645 12.46025 2.91797 -206.89847 966.84000
|
|
2210.0000 -219.00568 -209.43308 9.57260 2.89308 -207.39829 952.73624
|
|
2215.0000 -219.84778 -209.58854 10.25924 2.78989 -209.47077 884.49613
|
|
2220.0000 -220.51078 -211.21867 9.29211 2.70861 -211.10303 864.90093
|
|
2225.0000 -220.30033 -208.93472 11.36561 2.73098 -210.65370 872.46248
|
|
2230.0000 -220.20416 -209.31245 10.89171 2.84180 -208.42819 935.08834
|
|
2235.0000 -218.93729 -208.80157 10.13572 2.78572 -209.55451 905.26505
|
|
2240.0000 -219.44060 -209.53690 9.90370 2.82865 -208.69235 916.12168
|
|
2245.0000 -220.08272 -210.81438 9.26834 2.74318 -210.40882 875.32748
|
|
2250.0000 -220.24359 -210.94344 9.30015 2.72394 -210.79516 843.64107
|
|
FREEZING PROCESS: loop number 10 T-loop= 884.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 884.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.02402 0.25705 -1.80917
|
|
force_rgl> df(natom) 1.58586 0.76495 -0.00344
|
|
2255.0000 -219.16768 -209.43587 9.73181 2.74555 -210.36115 857.66241
|
|
2260.0000 -220.83399 -210.24948 10.58451 2.74884 -210.29505 855.06263
|
|
2265.0000 -219.42270 -208.63897 10.78373 2.76386 -209.99350 883.10155
|
|
2270.0000 -219.81725 -209.43182 10.38543 2.78489 -209.57101 879.65862
|
|
2275.0000 -220.03918 -209.44102 10.59817 2.76888 -209.89262 873.34763
|
|
2280.0000 -220.59726 -210.87891 9.71835 2.72561 -210.76154 839.04176
|
|
2285.0000 -220.67963 -210.89524 9.78440 2.77106 -209.84885 860.62421
|
|
2290.0000 -220.62117 -211.52693 9.09424 2.72041 -210.86607 853.64376
|
|
2295.0000 -221.04245 -209.96968 11.07276 2.74543 -210.36358 895.99069
|
|
2300.0000 -219.71022 -208.58459 11.12563 2.76776 -209.91513 896.88490
|
|
2305.0000 -220.34433 -209.65962 10.68471 2.81278 -209.01103 913.72277
|
|
2310.0000 -220.58884 -209.05380 11.53504 2.82035 -208.85891 928.25764
|
|
2315.0000 -218.51556 -208.89131 9.62425 2.79075 -209.45337 900.46445
|
|
2320.0000 -218.70680 -208.95837 9.74843 2.84411 -208.38177 926.28103
|
|
2325.0000 -219.22493 -208.85708 10.36785 2.81902 -208.88571 927.02299
|
|
2330.0000 -220.21847 -209.52003 10.69844 2.80055 -209.25668 919.63533
|
|
2335.0000 -220.54676 -210.43934 10.10742 2.78977 -209.47314 897.75906
|
|
2340.0000 -219.69032 -211.00019 8.69013 2.72348 -210.80447 849.19485
|
|
2345.0000 -221.32971 -212.00197 9.32774 2.67315 -211.81520 818.48051
|
|
2350.0000 -218.78355 -207.54958 11.23397 2.77569 -209.75592 894.26352
|
|
2355.0000 -219.95305 -208.97454 10.97851 2.86946 -207.87271 951.69296
|
|
2360.0000 -219.73302 -208.42076 11.31226 2.82530 -208.75958 905.92624
|
|
2365.0000 -220.64434 -210.81831 9.82603 2.79265 -209.41520 915.09215
|
|
2370.0000 -218.72852 -208.06407 10.66445 2.82271 -208.81155 920.64049
|
|
2375.0000 -220.11819 -210.97290 9.14529 2.80831 -209.10070 907.53023
|
|
2380.0000 -221.53714 -210.48425 11.05288 2.76790 -209.91229 878.50702
|
|
2385.0000 -220.77763 -209.73172 11.04591 2.73401 -210.59287 870.85455
|
|
2390.0000 -219.95761 -209.99504 9.96257 2.73584 -210.55611 869.53606
|
|
2395.0000 -219.95459 -209.44361 10.51098 2.78313 -209.60635 885.81900
|
|
2400.0000 -219.42317 -208.76007 10.66310 2.75130 -210.24568 857.37748
|
|
2405.0000 -218.31756 -209.21208 9.10548 2.83575 -208.54967 910.82720
|
|
2410.0000 -219.39055 -207.26190 12.12866 2.85416 -208.17990 918.36081
|
|
2415.0000 -221.12233 -210.36954 10.75280 2.80294 -209.20860 925.19609
|
|
2420.0000 -219.84499 -209.17922 10.66577 2.75232 -210.22523 866.65618
|
|
2425.0000 -222.33009 -213.54664 8.78344 2.67778 -211.72212 838.38595
|
|
2430.0000 -220.80810 -211.17966 9.62844 2.64058 -212.46934 808.20538
|
|
2435.0000 -221.49036 -212.74170 8.74866 2.69541 -211.36817 843.11122
|
|
2440.0000 -223.03177 -213.37967 9.65210 2.61530 -212.97702 796.00412
|
|
2445.0000 -219.30585 -209.84046 9.46539 2.66325 -212.01400 831.65571
|
|
2450.0000 -218.14546 -207.08980 11.05566 2.86092 -208.04409 935.96668
|
|
2455.0000 -218.53108 -206.08264 12.44845 2.96286 -205.99690 988.53381
|
|
2460.0000 -219.67204 -207.88615 11.78589 2.90633 -207.13214 955.32579
|
|
2465.0000 -220.94974 -211.30747 9.64227 2.78073 -209.65458 915.52043
|
|
2470.0000 -222.16670 -212.42190 9.74480 2.75242 -210.22312 901.30161
|
|
2475.0000 -219.18309 -207.82460 11.35849 2.75059 -210.25993 881.02701
|
|
2480.0000 -219.97965 -211.15040 8.82925 2.83656 -208.53332 905.51713
|
|
2485.0000 -220.46719 -211.23095 9.23624 2.65051 -212.26993 808.23067
|
|
2490.0000 -220.35726 -210.87972 9.47754 2.70634 -211.14853 855.07130
|
|
2495.0000 -221.34008 -210.77734 10.56273 2.71233 -211.02837 842.61492
|
|
2500.0000 -219.54134 -208.88219 10.65915 2.72669 -210.73996 851.64314
|
|
FREEZING PROCESS: loop number 11 T-loop= 859.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 859.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 8.27520 -2.82790 -4.16420
|
|
force_rgl> df(natom) 2.87484 0.04736 -0.78224
|
|
2505.0000 -220.12297 -208.91329 11.20968 2.83366 -208.59169 918.66489
|
|
2510.0000 -221.47397 -210.33732 11.13666 2.75333 -210.20482 878.59139
|
|
2515.0000 -221.70149 -211.14918 10.55231 2.73012 -210.67097 861.73792
|
|
2520.0000 -221.10146 -210.93079 10.17067 2.71462 -210.98235 876.67219
|
|
2525.0000 -220.46952 -209.02352 11.44599 2.74103 -210.45197 881.15764
|
|
2530.0000 -219.76949 -209.76124 10.00825 2.80262 -209.21493 907.42544
|
|
2535.0000 -218.99170 -208.27808 10.71362 2.78182 -209.63265 873.52822
|
|
2540.0000 -220.30498 -208.63691 11.66806 2.81938 -208.87845 907.00017
|
|
2545.0000 -219.56249 -209.23056 10.33193 2.79379 -209.39239 871.05385
|
|
2550.0000 -221.53994 -211.52257 10.01738 2.72780 -210.71753 836.55436
|
|
2555.0000 -220.82508 -210.74023 10.08485 2.73288 -210.61556 839.49992
|
|
2560.0000 -220.48747 -209.60646 10.88101 2.79005 -209.46745 904.07154
|
|
2565.0000 -220.22090 -209.14606 11.07484 2.83145 -208.63608 932.32369
|
|
2570.0000 -221.99732 -212.50119 9.49613 2.72780 -210.71755 850.81378
|
|
2575.0000 -221.44810 -211.35816 10.08994 2.65032 -212.27358 813.73767
|
|
2580.0000 -220.94425 -210.95314 9.99111 2.69539 -211.36844 822.86600
|
|
2585.0000 -219.81189 -211.02355 8.78834 2.70380 -211.19965 846.67226
|
|
2590.0000 -220.50079 -210.72651 9.77428 2.76670 -209.93632 901.99248
|
|
2595.0000 -222.06349 -210.72026 11.34323 2.73220 -210.62931 876.45026
|
|
2600.0000 -218.82538 -209.37982 9.44556 2.73470 -210.57911 843.57837
|
|
2605.0000 -220.67262 -211.84232 8.83030 2.73474 -210.57825 852.47462
|
|
2610.0000 -223.51177 -213.65326 9.85852 2.63713 -212.53852 802.23731
|
|
2615.0000 -221.17196 -211.24668 9.92528 2.65788 -212.12182 809.58167
|
|
2620.0000 -220.69895 -210.68739 10.01156 2.70706 -211.13411 859.85174
|
|
2625.0000 -221.70112 -211.08987 10.61125 2.71771 -210.92033 846.97760
|
|
2630.0000 -222.76808 -213.67134 9.09674 2.63627 -212.55574 819.32831
|
|
2635.0000 -223.24680 -214.08118 9.16562 2.55117 -214.26483 762.27313
|
|
2640.0000 -222.12812 -212.13850 9.98963 2.60755 -213.13255 787.96142
|
|
2645.0000 -220.48652 -211.32778 9.15873 2.66188 -212.04151 820.90389
|
|
2650.0000 -221.07027 -212.35075 8.71952 2.69891 -211.29777 844.62828
|
|
2655.0000 -221.93001 -212.53188 9.39813 2.61008 -213.08177 791.96279
|
|
2660.0000 -220.74450 -210.67844 10.06606 2.75499 -210.17160 894.33656
|
|
2665.0000 -220.21609 -209.12562 11.09047 2.75401 -210.19132 862.22388
|
|
2670.0000 -220.75159 -210.85770 9.89389 2.77645 -209.74058 893.66354
|
|
2675.0000 -219.82604 -210.66264 9.16340 2.71253 -211.02436 836.22754
|
|
2680.0000 -220.36681 -209.49340 10.87342 2.75837 -210.10365 878.78588
|
|
2685.0000 -218.99731 -208.18988 10.80743 2.83826 -208.49925 930.66776
|
|
2690.0000 -219.29097 -209.59407 9.69691 2.78298 -209.60951 891.26235
|
|
2695.0000 -220.86617 -210.07463 10.79154 2.79259 -209.41649 891.75392
|
|
2700.0000 -217.63693 -207.02486 10.61207 2.87154 -207.83080 939.25720
|
|
2705.0000 -221.12514 -210.28144 10.84371 2.80824 -209.10205 874.11619
|
|
2710.0000 -220.48009 -210.93842 9.54167 2.75871 -210.09683 886.60499
|
|
2715.0000 -221.02995 -210.12775 10.90220 2.72135 -210.84724 852.63209
|
|
2720.0000 -221.44888 -212.87334 8.57554 2.68427 -211.59186 832.39247
|
|
2725.0000 -220.33008 -211.17986 9.15022 2.64578 -212.36477 813.57192
|
|
2730.0000 -220.10167 -209.50513 10.59653 2.76817 -209.90687 874.82810
|
|
2735.0000 -220.36583 -211.13499 9.23084 2.76861 -209.89810 871.64068
|
|
2740.0000 -220.22953 -210.73306 9.49647 2.73323 -210.60853 869.30354
|
|
2745.0000 -218.95127 -208.94756 10.00371 2.79227 -209.42289 892.89067
|
|
2750.0000 -221.13729 -211.00178 10.13550 2.72382 -210.79753 850.98273
|
|
FREEZING PROCESS: loop number 12 T-loop= 834.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 834.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.74937 -2.57590 -1.01654
|
|
force_rgl> df(natom) 0.32831 2.03263 2.25893
|
|
2755.0000 -221.12406 -209.37510 11.74896 2.77153 -209.83946 892.08231
|
|
2760.0000 -222.53572 -211.70900 10.82672 2.75254 -210.22075 883.30171
|
|
2765.0000 -220.99991 -210.63798 10.36193 2.71518 -210.97101 846.43623
|
|
2770.0000 -219.34321 -209.85879 9.48441 2.75492 -210.17292 859.32719
|
|
2775.0000 -219.89447 -210.25180 9.64267 2.73123 -210.64872 865.41812
|
|
2780.0000 -220.50254 -211.49219 9.01035 2.72983 -210.67682 863.71743
|
|
2785.0000 -220.83298 -211.97666 8.85631 2.72467 -210.78040 834.44759
|
|
2790.0000 -222.98226 -213.28131 9.70095 2.69807 -211.31478 852.95473
|
|
2795.0000 -221.25738 -212.00829 9.24909 2.61769 -212.92899 798.82184
|
|
2800.0000 -220.89847 -210.80501 10.09346 2.70378 -211.20001 851.57069
|
|
2805.0000 -221.02156 -211.53191 9.48965 2.72407 -210.79262 851.86066
|
|
2810.0000 -220.71752 -210.22379 10.49373 2.70347 -211.20632 838.87668
|
|
2815.0000 -221.68175 -213.14308 8.53867 2.70601 -211.15517 842.43311
|
|
2820.0000 -221.52778 -212.21978 9.30800 2.65195 -212.24093 783.07285
|
|
2825.0000 -221.89644 -213.54715 8.34929 2.59733 -213.33786 775.65298
|
|
2830.0000 -220.04454 -210.55174 9.49281 2.69013 -211.47416 823.07170
|
|
2835.0000 -219.22148 -210.44966 8.77183 2.74713 -210.32936 867.75965
|
|
2840.0000 -221.64316 -210.93359 10.70957 2.72805 -210.71262 843.75757
|
|
2845.0000 -222.64986 -213.55803 9.09183 2.64266 -212.42745 826.71132
|
|
2850.0000 -220.39937 -210.79728 9.60209 2.62725 -212.73705 777.83673
|
|
2855.0000 -220.12914 -209.78205 10.34710 2.74280 -210.41631 879.08573
|
|
2860.0000 -222.11524 -210.51863 11.59661 2.75476 -210.17627 873.46306
|
|
2865.0000 -221.34488 -212.40148 8.94341 2.69808 -211.31447 825.44886
|
|
2870.0000 -221.14495 -211.82364 9.32131 2.66097 -212.05986 802.00334
|
|
2875.0000 -219.94969 -209.89009 10.05960 2.77362 -209.79741 889.04874
|
|
2880.0000 -221.06993 -211.13133 9.93861 2.71842 -210.90607 855.67618
|
|
2885.0000 -221.84966 -211.84080 10.00885 2.69636 -211.34900 812.82592
|
|
2890.0000 -221.30338 -212.23286 9.07052 2.65497 -212.18032 807.16572
|
|
2895.0000 -221.50924 -212.34659 9.16265 2.65990 -212.08117 807.71932
|
|
2900.0000 -221.10064 -209.97750 11.12314 2.70680 -211.13928 836.20533
|
|
2905.0000 -219.54197 -209.83198 9.70999 2.75320 -210.20752 867.54431
|
|
2910.0000 -222.12433 -212.32859 9.79573 2.67901 -211.69743 810.71388
|
|
2915.0000 -222.96703 -213.46762 9.49941 2.64931 -212.29387 822.44477
|
|
2920.0000 -222.61848 -213.08943 9.52905 2.64200 -212.44080 805.26905
|
|
2925.0000 -219.22948 -211.32757 7.90191 2.65716 -212.13638 795.29196
|
|
2930.0000 -220.18596 -210.23893 9.94703 2.69799 -211.31620 837.01801
|
|
2935.0000 -219.56484 -209.18760 10.37724 2.78820 -209.50459 868.58523
|
|
2940.0000 -219.09869 -209.67531 9.42338 2.75215 -210.22866 878.41754
|
|
2945.0000 -219.79047 -209.94769 9.84278 2.74868 -210.29836 865.92882
|
|
2950.0000 -220.95266 -211.12941 9.82325 2.73801 -210.51252 880.54681
|
|
2955.0000 -220.13982 -209.95887 10.18096 2.73390 -210.59503 850.62475
|
|
2960.0000 -219.32928 -210.10568 9.22360 2.75769 -210.11728 849.96226
|
|
2965.0000 -219.49000 -210.46194 9.02805 2.76546 -209.96132 861.35262
|
|
2970.0000 -220.24178 -209.91951 10.32228 2.74676 -210.33686 843.27013
|
|
2975.0000 -220.38506 -210.36220 10.02286 2.75058 -210.26021 846.31355
|
|
2980.0000 -221.72145 -210.69795 11.02350 2.72559 -210.76204 852.88574
|
|
2985.0000 -221.36443 -212.24436 9.12008 2.67761 -211.72568 844.37301
|
|
2990.0000 -223.10965 -213.10689 10.00275 2.68056 -211.66631 829.45518
|
|
2995.0000 -220.37454 -211.29985 9.07469 2.62725 -212.73702 762.52735
|
|
3000.0000 -220.20843 -210.38899 9.81944 2.71865 -210.90130 850.67808
|
|
FREEZING PROCESS: loop number 13 T-loop= 809.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.45624 1.27094 -1.87489
|
|
force_rgl> df(natom) 1.36932 -2.79539 0.24244
|
|
3005.0000 -220.56847 -210.11675 10.45171 2.77526 -209.76442 864.55208
|
|
3010.0000 -221.40858 -212.22111 9.18747 2.72630 -210.74771 861.65735
|
|
3015.0000 -222.64262 -214.23855 8.40407 2.60451 -213.19374 780.27782
|
|
3020.0000 -222.27906 -212.22342 10.05564 2.60416 -213.20068 774.97013
|
|
3025.0000 -219.59989 -210.73666 8.86323 2.71663 -210.94203 842.11188
|
|
3030.0000 -221.18021 -212.86196 8.31825 2.65707 -212.13810 833.11191
|
|
3035.0000 -220.06075 -211.37677 8.68397 2.65007 -212.27872 815.11314
|
|
3040.0000 -221.46866 -211.57377 9.89489 2.69703 -211.33560 848.68686
|
|
3045.0000 -221.97958 -213.25805 8.72153 2.61431 -212.99690 802.16073
|
|
3050.0000 -221.46759 -212.74980 8.71779 2.58877 -213.50979 769.41279
|
|
3055.0000 -221.88897 -212.08074 9.80822 2.62917 -212.69845 786.50391
|
|
3060.0000 -222.89802 -213.06959 9.82843 2.59861 -213.31217 771.27080
|
|
3065.0000 -222.68311 -214.29294 8.39017 2.57920 -213.70194 745.61182
|
|
3070.0000 -221.17600 -211.19166 9.98435 2.65678 -212.14399 829.41580
|
|
3075.0000 -220.60755 -212.61485 7.99270 2.64431 -212.39427 791.36842
|
|
3080.0000 -221.55792 -212.01630 9.54163 2.67087 -211.86089 795.08679
|
|
3085.0000 -221.23957 -211.63980 9.59977 2.67241 -211.83005 803.13140
|
|
3090.0000 -220.05661 -209.41554 10.64107 2.71953 -210.88368 841.93379
|
|
3095.0000 -221.26802 -210.86599 10.40203 2.73816 -210.50960 868.19008
|
|
3100.0000 -220.21710 -209.99432 10.22278 2.73228 -210.62768 849.14911
|
|
3105.0000 -221.01432 -211.73203 9.28230 2.67690 -211.73977 817.18616
|
|
3110.0000 -220.52627 -211.19439 9.33188 2.70389 -211.19787 810.77764
|
|
3115.0000 -219.18668 -209.89486 9.29182 2.73190 -210.63529 815.65234
|
|
3120.0000 -220.53177 -211.56020 8.97157 2.69793 -211.31756 799.88779
|
|
3125.0000 -221.52214 -211.57128 9.95085 2.72416 -210.79077 846.70378
|
|
3130.0000 -221.42596 -211.81916 9.60680 2.72788 -210.71599 879.03038
|
|
3135.0000 -221.12567 -211.04457 10.08109 2.65090 -212.26192 831.45220
|
|
3140.0000 -219.09264 -209.02498 10.06766 2.73782 -210.51634 862.47279
|
|
3145.0000 -221.07466 -210.38323 10.69144 2.76483 -209.97397 884.23057
|
|
3150.0000 -221.36530 -212.86597 8.49933 2.66241 -212.03087 819.93011
|
|
3155.0000 -221.85799 -211.87807 9.97992 2.64570 -212.36636 793.27957
|
|
3160.0000 -220.76334 -212.23825 8.52508 2.67653 -211.74723 817.02067
|
|
3165.0000 -221.04505 -211.05960 9.98545 2.71254 -211.02404 833.38123
|
|
3170.0000 -220.53007 -210.11510 10.41498 2.74404 -210.39149 854.42102
|
|
3175.0000 -218.61438 -209.12190 9.49248 2.76051 -210.06066 847.54704
|
|
3180.0000 -222.34141 -211.69401 10.64740 2.73905 -210.49160 860.23545
|
|
3185.0000 -222.59165 -213.71138 8.88027 2.58521 -213.58128 779.84119
|
|
3190.0000 -222.25172 -211.67682 10.57489 2.61874 -212.90790 788.56765
|
|
3195.0000 -220.04749 -210.74013 9.30735 2.73623 -210.54842 861.42199
|
|
3200.0000 -220.16165 -211.24625 8.91540 2.67930 -211.69159 838.64265
|
|
3205.0000 -221.77351 -212.69132 9.08219 2.68589 -211.55939 802.30528
|
|
3210.0000 -221.62588 -210.96382 10.66206 2.68727 -211.53158 829.48034
|
|
3215.0000 -222.99342 -213.30077 9.69264 2.63483 -212.58483 813.32325
|
|
3220.0000 -221.46791 -212.34387 9.12404 2.61439 -212.99521 789.53286
|
|
3225.0000 -221.32207 -211.57206 9.75000 2.62532 -212.77567 779.16046
|
|
3230.0000 -221.78192 -212.60074 9.18117 2.68701 -211.53681 826.69045
|
|
3235.0000 -220.31182 -211.49072 8.82110 2.68677 -211.54170 818.61657
|
|
3240.0000 -220.16148 -210.50111 9.66037 2.69637 -211.34885 820.40131
|
|
3245.0000 -220.94674 -211.50459 9.44215 2.72199 -210.83421 847.93285
|
|
3250.0000 -221.43255 -211.43784 9.99470 2.69117 -211.45323 843.13378
|
|
FREEZING PROCESS: loop number 14 T-loop= 784.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 784.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.89918 1.34088 -0.37776
|
|
force_rgl> df(natom) -1.70827 -2.84986 0.33086
|
|
3255.0000 -222.09900 -214.07800 8.02100 2.63858 -212.50950 783.16976
|
|
3260.0000 -222.20625 -212.43982 9.76643 2.58841 -213.51697 794.84498
|
|
3265.0000 -222.74106 -212.75347 9.98759 2.63777 -212.52564 795.22045
|
|
3270.0000 -223.13882 -214.11894 9.01988 2.59530 -213.37861 779.58105
|
|
3275.0000 -222.68841 -212.79663 9.89178 2.57959 -213.69420 778.55519
|
|
3280.0000 -220.95845 -210.94916 10.00930 2.68631 -211.55079 821.17387
|
|
3285.0000 -221.77625 -212.74062 9.03563 2.69319 -211.41275 817.71872
|
|
3290.0000 -221.00803 -212.45935 8.54868 2.61784 -212.92598 787.62446
|
|
3295.0000 -222.90112 -213.77582 9.12530 2.62534 -212.77530 794.75118
|
|
3300.0000 -221.43970 -211.38815 10.05155 2.67237 -211.83082 827.87228
|
|
3305.0000 -220.86305 -211.59310 9.26994 2.72140 -210.84613 830.36757
|
|
3310.0000 -222.50023 -213.08922 9.41101 2.62319 -212.81853 798.94805
|
|
3315.0000 -223.36257 -214.67317 8.68939 2.54321 -214.42469 744.31065
|
|
3320.0000 -220.65886 -210.82738 9.83148 2.63216 -212.63829 789.51175
|
|
3325.0000 -221.81206 -211.78548 10.02658 2.67667 -211.74446 808.11820
|
|
3330.0000 -220.12617 -210.93356 9.19261 2.70581 -211.15929 844.62626
|
|
3335.0000 -223.44210 -212.63780 10.80430 2.67960 -211.68553 836.23076
|
|
3340.0000 -221.72601 -212.65067 9.07534 2.62343 -212.81376 801.27415
|
|
3345.0000 -223.09551 -213.33949 9.75601 2.61692 -212.94433 803.36277
|
|
3350.0000 -221.08178 -213.57838 7.50339 2.59262 -213.43235 743.61575
|
|
3355.0000 -220.96436 -211.64113 9.32323 2.62433 -212.79563 765.42382
|
|
3360.0000 -220.80744 -212.11704 8.69040 2.67205 -211.83727 792.32736
|
|
3365.0000 -221.78784 -213.05447 8.73338 2.61546 -212.97368 777.36952
|
|
3370.0000 -222.79047 -214.42367 8.36679 2.58093 -213.66729 762.50385
|
|
3375.0000 -224.33706 -215.23284 9.10422 2.50837 -215.12450 739.94666
|
|
3380.0000 -223.27255 -213.61877 9.65378 2.56994 -213.88795 756.57474
|
|
3385.0000 -222.14722 -212.83761 9.30960 2.64827 -212.31483 818.17450
|
|
3390.0000 -224.41044 -215.17317 9.23726 2.61985 -212.88552 815.74421
|
|
3395.0000 -224.41061 -215.09531 9.31529 2.47884 -215.71742 716.99963
|
|
3400.0000 -224.22607 -215.59123 8.63484 2.49390 -215.41508 713.98262
|
|
3405.0000 -223.38285 -214.44633 8.93652 2.54924 -214.30368 759.59148
|
|
3410.0000 -223.12118 -214.54269 8.57850 2.50376 -215.21707 743.40353
|
|
3415.0000 -223.33381 -214.93549 8.39832 2.55242 -214.23973 759.44257
|
|
3420.0000 -223.11478 -213.03689 10.07788 2.53184 -214.65312 740.99753
|
|
3425.0000 -221.10516 -212.54751 8.55765 2.59810 -213.32235 782.07172
|
|
3430.0000 -222.92456 -212.42373 10.50084 2.65025 -212.27512 799.06129
|
|
3435.0000 -221.84494 -213.89080 7.95413 2.66424 -211.99403 799.37724
|
|
3440.0000 -223.85489 -213.45746 10.39742 2.58502 -213.58515 797.94344
|
|
3445.0000 -223.05048 -214.00514 9.04534 2.55712 -214.14544 768.68366
|
|
3450.0000 -224.29758 -216.17312 8.12447 2.54161 -214.45694 763.78228
|
|
3455.0000 -223.49334 -213.90966 9.58369 2.54639 -214.36079 752.05964
|
|
3460.0000 -223.41877 -214.49251 8.92626 2.53866 -214.51609 741.79390
|
|
3465.0000 -223.15040 -214.20599 8.94441 2.54955 -214.29736 753.89345
|
|
3470.0000 -223.92170 -213.92692 9.99478 2.58164 -213.65296 769.30266
|
|
3475.0000 -221.98719 -212.83337 9.15382 2.59857 -213.31300 780.05882
|
|
3480.0000 -222.77733 -213.52943 9.24790 2.60163 -213.25156 791.64941
|
|
3485.0000 -222.02825 -212.71772 9.31053 2.58240 -213.63765 763.76455
|
|
3490.0000 -220.26385 -211.11807 9.14578 2.63192 -212.64311 794.88836
|
|
3495.0000 -222.12715 -213.77081 8.35634 2.64215 -212.43777 816.13598
|
|
3500.0000 -222.26694 -212.47206 9.79488 2.62242 -212.83404 781.65506
|
|
FREEZING PROCESS: loop number 15 T-loop= 759.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 759.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84246 -1.21787 -0.12849
|
|
force_rgl> df(natom) 3.27829 -0.02437 2.40268
|
|
3505.0000 -222.78899 -214.36342 8.42556 2.55002 -214.28789 748.40225
|
|
3510.0000 -223.36508 -215.03879 8.32629 2.52435 -214.80349 732.47162
|
|
3515.0000 -223.44161 -214.33942 9.10219 2.54138 -214.46159 730.44204
|
|
3520.0000 -221.65396 -213.17913 8.47483 2.59598 -213.36490 781.53018
|
|
3525.0000 -223.30851 -214.26018 9.04833 2.56217 -214.04395 739.03045
|
|
3530.0000 -223.73116 -214.91245 8.81871 2.55587 -214.17056 760.15966
|
|
3535.0000 -225.01019 -215.67286 9.33733 2.51123 -215.06709 741.83601
|
|
3540.0000 -224.02851 -215.72893 8.29958 2.46341 -216.02743 693.38856
|
|
3545.0000 -223.57743 -215.30506 8.27238 2.49570 -215.37894 726.81163
|
|
3550.0000 -222.35320 -214.21847 8.13472 2.51901 -214.91083 732.36140
|
|
3555.0000 -224.46438 -214.79389 9.67049 2.57159 -213.85476 759.12462
|
|
3560.0000 -223.14202 -214.37549 8.76653 2.58019 -213.68200 769.99406
|
|
3565.0000 -223.21537 -213.48361 9.73176 2.56264 -214.03458 761.02838
|
|
3570.0000 -222.55617 -213.53792 9.01825 2.59233 -213.43824 775.34218
|
|
3575.0000 -222.43119 -214.83460 7.59659 2.61318 -213.01956 760.41401
|
|
3580.0000 -221.49986 -212.64944 8.85042 2.58220 -213.64178 776.16429
|
|
3585.0000 -223.04510 -213.57546 9.46964 2.59272 -213.43049 760.38511
|
|
3590.0000 -220.98504 -213.13223 7.85281 2.55617 -214.16449 760.12842
|
|
3595.0000 -223.03408 -213.80370 9.23039 2.63410 -212.59940 783.77502
|
|
3600.0000 -223.51262 -215.15353 8.35909 2.55752 -214.13743 748.42731
|
|
3605.0000 -225.08168 -215.12806 9.95362 2.50661 -215.15983 724.71731
|
|
3610.0000 -221.46053 -213.61645 7.84407 2.58688 -213.54765 797.24454
|
|
3615.0000 -223.68103 -215.35739 8.32364 2.50705 -215.15087 709.30936
|
|
3620.0000 -222.86225 -213.15801 9.70424 2.57890 -213.70800 772.25458
|
|
3625.0000 -222.66198 -214.43254 8.22944 2.59630 -213.35849 778.89474
|
|
3630.0000 -223.44960 -215.26518 8.18442 2.53974 -214.49445 740.35021
|
|
3635.0000 -223.11447 -215.16712 7.94735 2.54119 -214.46530 734.89836
|
|
3640.0000 -223.10716 -214.27004 8.83712 2.54713 -214.34602 749.42339
|
|
3645.0000 -222.79197 -214.20071 8.59126 2.55147 -214.25893 723.64635
|
|
3650.0000 -223.53176 -213.97818 9.55358 2.56606 -213.96581 753.17940
|
|
3655.0000 -223.25477 -214.27505 8.97972 2.55330 -214.22209 744.32725
|
|
3660.0000 -220.87514 -212.52230 8.35284 2.60913 -213.10084 791.80012
|
|
3665.0000 -221.59155 -213.60991 7.98165 2.61479 -212.98723 780.72272
|
|
3670.0000 -222.04811 -212.66990 9.37821 2.62499 -212.78231 795.53057
|
|
3675.0000 -223.58023 -215.85800 7.72223 2.54330 -214.42291 761.50900
|
|
3680.0000 -223.23901 -215.42524 7.81377 2.51643 -214.96259 725.28056
|
|
3685.0000 -223.84578 -214.81621 9.02957 2.47968 -215.70055 721.05564
|
|
3690.0000 -223.49132 -214.34343 9.14790 2.55168 -214.25471 759.63986
|
|
3695.0000 -222.75970 -212.94151 9.81819 2.55377 -214.21267 753.66289
|
|
3700.0000 -221.25739 -210.64884 10.60855 2.68717 -211.53357 849.60338
|
|
3705.0000 -222.26376 -211.35869 10.90507 2.67238 -211.83062 830.07006
|
|
3710.0000 -222.00142 -213.46617 8.53525 2.61706 -212.94169 779.82228
|
|
3715.0000 -224.29000 -215.56234 8.72766 2.54729 -214.34284 752.75126
|
|
3720.0000 -225.09818 -217.07327 8.02491 2.44300 -216.43727 686.61586
|
|
3725.0000 -223.83775 -216.31969 7.51806 2.44287 -216.43988 702.21940
|
|
3730.0000 -224.27582 -216.87522 7.40060 2.42310 -216.83701 671.62849
|
|
3735.0000 -224.66095 -215.50761 9.15333 2.42495 -216.79974 670.80183
|
|
3740.0000 -221.94659 -212.26734 9.67925 2.57208 -213.84497 747.87177
|
|
3745.0000 -222.09512 -213.02620 9.06892 2.66957 -211.88702 841.96228
|
|
3750.0000 -221.00574 -211.86460 9.14114 2.62412 -212.79980 800.03401
|
|
FREEZING PROCESS: loop number 16 T-loop= 734.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 734.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.98120 -2.68907 -3.90292
|
|
force_rgl> df(natom) 2.72366 1.84275 -1.16160
|
|
3755.0000 -221.22941 -212.22887 9.00055 2.63981 -212.48463 785.20767
|
|
3760.0000 -219.88376 -212.57490 7.30886 2.60662 -213.15127 757.10162
|
|
3765.0000 -222.53283 -212.11419 10.41864 2.64386 -212.40348 786.66582
|
|
3770.0000 -223.28839 -214.50877 8.77963 2.57021 -213.88254 752.19061
|
|
3775.0000 -222.37837 -212.89090 9.48748 2.54083 -214.47262 744.52282
|
|
3780.0000 -221.07537 -212.24043 8.83494 2.61054 -213.07248 784.13140
|
|
3785.0000 -222.57860 -214.53456 8.04405 2.59868 -213.31064 783.20404
|
|
3790.0000 -223.45126 -215.43811 8.01315 2.52028 -214.88517 731.17674
|
|
3795.0000 -222.12900 -213.37335 8.75565 2.55253 -214.23756 725.33943
|
|
3800.0000 -222.57209 -213.82389 8.74820 2.58333 -213.61902 749.77001
|
|
3805.0000 -222.59164 -212.12223 10.46941 2.59757 -213.33308 774.64020
|
|
3810.0000 -222.20339 -213.33118 8.87220 2.63900 -212.50093 813.11039
|
|
3815.0000 -221.08361 -213.75463 7.32898 2.61930 -212.89663 777.57216
|
|
3820.0000 -222.55061 -214.27473 8.27588 2.54294 -214.43011 753.00740
|
|
3825.0000 -224.02194 -216.09701 7.92493 2.50459 -215.20032 733.81843
|
|
3830.0000 -224.50676 -215.69747 8.80929 2.50876 -215.11658 717.46225
|
|
3835.0000 -223.20038 -213.85737 9.34301 2.49903 -215.31195 725.71578
|
|
3840.0000 -223.20902 -214.27606 8.93296 2.53041 -214.68188 718.62528
|
|
3845.0000 -223.94622 -214.65584 9.29039 2.49897 -215.31317 710.76470
|
|
3850.0000 -222.64165 -213.41908 9.22257 2.57369 -213.81266 752.46150
|
|
3855.0000 -224.71783 -215.73131 8.98652 2.59377 -213.40940 804.32141
|
|
3860.0000 -222.36670 -214.40960 7.95710 2.51005 -215.09064 705.21261
|
|
3865.0000 -223.98044 -215.78961 8.19083 2.54430 -214.40284 742.31210
|
|
3870.0000 -223.65453 -216.00002 7.65451 2.48425 -215.60889 726.28511
|
|
3875.0000 -224.11783 -215.94285 8.17498 2.50136 -215.26529 737.37709
|
|
3880.0000 -223.70160 -214.78176 8.91984 2.49243 -215.44448 725.50075
|
|
3885.0000 -223.34187 -214.92625 8.41562 2.53438 -214.60204 736.20098
|
|
3890.0000 -221.57573 -213.58038 7.99536 2.53041 -214.68183 724.86454
|
|
3895.0000 -222.99043 -212.50211 10.48832 2.57604 -213.76546 754.68192
|
|
3900.0000 -224.80790 -216.53425 8.27366 2.53387 -214.61237 743.33831
|
|
3905.0000 -224.38836 -214.84956 9.53879 2.52644 -214.76156 729.55819
|
|
3910.0000 -222.82136 -215.29144 7.52992 2.48220 -215.64992 717.76767
|
|
3915.0000 -224.45951 -216.77173 7.68777 2.43224 -216.65338 677.86211
|
|
3920.0000 -224.70303 -215.48265 9.22038 2.41990 -216.90114 667.31353
|
|
3925.0000 -224.01378 -216.64732 7.36646 2.42765 -216.74543 672.76804
|
|
3930.0000 -224.22479 -216.66416 7.56063 2.46512 -215.99311 692.84489
|
|
3935.0000 -223.64696 -216.14550 7.50146 2.46340 -216.02750 675.32421
|
|
3940.0000 -222.74089 -215.09901 7.64188 2.47455 -215.80356 694.53805
|
|
3945.0000 -222.51679 -214.49609 8.02071 2.51533 -214.98463 719.08798
|
|
3950.0000 -222.53517 -213.97673 8.55845 2.52641 -214.76222 727.35578
|
|
3955.0000 -222.75589 -213.29106 9.46483 2.55865 -214.11472 741.63556
|
|
3960.0000 -223.68586 -214.93884 8.74702 2.51254 -215.04059 730.41735
|
|
3965.0000 -223.23962 -214.92481 8.31482 2.49899 -215.31287 695.74130
|
|
3970.0000 -222.96819 -214.96252 8.00567 2.51693 -214.95251 725.30797
|
|
3975.0000 -224.98113 -216.54095 8.44017 2.50776 -215.13676 735.53909
|
|
3980.0000 -223.58088 -214.76756 8.81332 2.49317 -215.42961 698.62048
|
|
3985.0000 -224.14013 -216.55218 7.58795 2.50499 -215.19230 723.54259
|
|
3990.0000 -222.66355 -215.66051 7.00304 2.45950 -216.10593 646.41761
|
|
3995.0000 -224.13299 -215.14194 8.99105 2.50679 -215.15612 725.01663
|
|
4000.0000 -222.93281 -213.82814 9.10467 2.50958 -215.10009 704.26586
|
|
FREEZING PROCESS: loop number 17 T-loop= 709.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 709.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.97368 0.24604 -0.23508
|
|
force_rgl> df(natom) 3.35723 -0.37186 6.12584
|
|
4005.0000 -223.89990 -215.14993 8.74997 2.54029 -214.48329 719.59861
|
|
4010.0000 -223.17613 -214.35501 8.82112 2.55794 -214.12901 742.03139
|
|
4015.0000 -222.63880 -215.51854 7.12026 2.51209 -215.04967 705.46446
|
|
4020.0000 -223.96588 -215.61239 8.35349 2.47964 -215.70143 708.27331
|
|
4025.0000 -221.16052 -213.43053 7.72999 2.49900 -215.31260 711.56446
|
|
4030.0000 -221.21664 -212.41925 8.79739 2.56225 -214.04246 749.83397
|
|
4035.0000 -223.89920 -214.77951 9.11969 2.56996 -213.88743 751.83709
|
|
4040.0000 -224.08145 -216.16162 7.91983 2.50687 -215.15448 713.52157
|
|
4045.0000 -224.98650 -216.08441 8.90209 2.46607 -215.97389 715.93233
|
|
4050.0000 -223.59488 -215.62080 7.97408 2.48820 -215.52951 707.61896
|
|
4055.0000 -224.15494 -215.84045 8.31449 2.51407 -215.00991 727.50989
|
|
4060.0000 -224.04406 -215.70149 8.34256 2.49796 -215.33344 724.40352
|
|
4065.0000 -224.63066 -217.23934 7.39133 2.46910 -215.91301 696.75798
|
|
4070.0000 -223.40647 -215.57936 7.82710 2.42446 -216.80956 654.50466
|
|
4075.0000 -223.76750 -215.63282 8.13467 2.46025 -216.09092 698.84469
|
|
4080.0000 -224.26557 -215.71885 8.54673 2.51233 -215.04483 752.75932
|
|
4085.0000 -224.54407 -216.16673 8.37733 2.44599 -216.37715 695.20020
|
|
4090.0000 -222.81480 -214.81075 8.00405 2.43198 -216.65854 675.28703
|
|
4095.0000 -223.62223 -215.63469 7.98754 2.55082 -214.27187 740.12045
|
|
4100.0000 -224.75918 -216.35187 8.40731 2.46054 -216.08496 678.77687
|
|
4105.0000 -224.24341 -216.29774 7.94567 2.48044 -215.68541 701.92107
|
|
4110.0000 -223.27014 -215.77293 7.49721 2.46497 -215.99606 685.15350
|
|
4115.0000 -222.51503 -214.77865 7.73638 2.51637 -214.96380 704.54222
|
|
4120.0000 -224.29104 -216.45574 7.83531 2.48656 -215.56234 709.57858
|
|
4125.0000 -224.79489 -216.04491 8.74999 2.44654 -216.36612 673.22112
|
|
4130.0000 -224.52028 -216.41997 8.10031 2.43992 -216.49913 689.31934
|
|
4135.0000 -223.15878 -214.22812 8.93066 2.44839 -216.32898 699.10786
|
|
4140.0000 -224.72867 -216.38310 8.34557 2.51261 -215.03927 737.85544
|
|
4145.0000 -224.38567 -215.37356 9.01211 2.46887 -215.91771 695.92227
|
|
4150.0000 -223.53260 -215.91536 7.61724 2.45870 -216.12194 685.49344
|
|
4155.0000 -223.31054 -214.71948 8.59106 2.50402 -215.21183 695.12372
|
|
4160.0000 -225.33527 -216.35526 8.98001 2.49015 -215.49030 699.99197
|
|
4165.0000 -222.83334 -214.89837 7.93496 2.48225 -215.64898 688.71879
|
|
4170.0000 -222.25060 -214.39946 7.85114 2.49300 -215.43318 701.34293
|
|
4175.0000 -224.16875 -215.36032 8.80843 2.47630 -215.76853 695.93818
|
|
4180.0000 -224.43536 -216.26371 8.17165 2.45169 -216.26272 691.36942
|
|
4185.0000 -224.23965 -216.10100 8.13865 2.46041 -216.08761 697.82663
|
|
4190.0000 -223.28169 -214.08935 9.19234 2.49280 -215.43706 712.56600
|
|
4195.0000 -222.34898 -214.41867 7.93032 2.53491 -214.59136 712.25133
|
|
4200.0000 -224.27476 -216.21654 8.05822 2.47681 -215.75833 701.63751
|
|
4205.0000 -223.88322 -217.34905 6.53417 2.45426 -216.21118 688.01723
|
|
4210.0000 -224.58512 -217.80087 6.78425 2.45364 -216.22358 706.95464
|
|
4215.0000 -223.63276 -215.85665 7.77611 2.43035 -216.69130 692.27146
|
|
4220.0000 -222.36498 -213.79666 8.56832 2.52820 -214.72618 729.62735
|
|
4225.0000 -223.01703 -214.29347 8.72356 2.53874 -214.51443 737.70348
|
|
4230.0000 -222.69940 -214.25063 8.44877 2.59202 -213.44452 765.81871
|
|
4235.0000 -223.82382 -214.96421 8.85962 2.53062 -214.67768 735.06042
|
|
4240.0000 -222.70456 -214.94828 7.75629 2.51541 -214.98306 713.38011
|
|
4245.0000 -224.81004 -217.15283 7.65722 2.48143 -215.66542 711.16557
|
|
4250.0000 -223.05532 -214.79562 8.25970 2.50724 -215.14704 702.67732
|
|
FREEZING PROCESS: loop number 18 T-loop= 684.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 684.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55862 0.36853 -1.58189
|
|
force_rgl> df(natom) 1.26438 1.42385 -0.33939
|
|
4255.0000 -222.83539 -215.41662 7.41876 2.48504 -215.59299 694.04030
|
|
4260.0000 -224.41959 -217.13560 7.28399 2.45142 -216.26813 683.79882
|
|
4265.0000 -225.64532 -217.84579 7.79953 2.40111 -217.27845 653.85141
|
|
4270.0000 -225.09727 -217.71535 7.38192 2.36165 -218.07093 620.56840
|
|
4275.0000 -223.94696 -217.12066 6.82629 2.41124 -217.07516 649.81882
|
|
4280.0000 -224.34966 -215.55100 8.79866 2.47919 -215.71053 708.95861
|
|
4285.0000 -223.18941 -214.56932 8.62008 2.48253 -215.64347 712.94656
|
|
4290.0000 -225.26048 -216.26220 8.99828 2.47231 -215.84854 703.36757
|
|
4295.0000 -224.38898 -216.24646 8.14252 2.41326 -217.03457 660.80805
|
|
4300.0000 -224.59405 -216.83027 7.76378 2.44786 -216.33976 674.72084
|
|
4305.0000 -224.76749 -216.81122 7.95627 2.44116 -216.47425 679.17723
|
|
4310.0000 -224.53642 -216.87028 7.66613 2.46134 -216.06893 703.37007
|
|
4315.0000 -225.50724 -217.84279 7.66445 2.36429 -218.01805 646.04211
|
|
4320.0000 -225.31519 -216.88575 8.42944 2.38215 -217.65921 641.67057
|
|
4325.0000 -223.81042 -215.80434 8.00609 2.42248 -216.84946 658.74536
|
|
4330.0000 -222.73264 -214.29859 8.43404 2.47931 -215.70796 695.26845
|
|
4335.0000 -224.69995 -215.72640 8.97355 2.51102 -215.07129 725.25083
|
|
4340.0000 -224.70936 -216.66068 8.04868 2.47950 -215.70430 724.35139
|
|
4345.0000 -223.58675 -216.28976 7.29699 2.40405 -217.21944 646.00612
|
|
4350.0000 -225.57014 -216.63447 8.93567 2.41346 -217.03059 685.76534
|
|
4355.0000 -224.63522 -216.94160 7.69362 2.42262 -216.84657 676.08051
|
|
4360.0000 -224.50084 -218.18061 6.32023 2.38038 -217.69493 646.08127
|
|
4365.0000 -224.60462 -216.74549 7.85913 2.41252 -217.04941 663.88586
|
|
4370.0000 -225.04484 -217.43411 7.61073 2.39044 -217.49289 647.99217
|
|
4375.0000 -224.79714 -217.16343 7.63372 2.43600 -216.57774 682.73087
|
|
4380.0000 -223.82250 -214.85427 8.96823 2.46552 -215.98503 695.16862
|
|
4385.0000 -223.18114 -215.63681 7.54433 2.51857 -214.91960 751.66322
|
|
4390.0000 -222.63067 -214.94918 7.68149 2.49276 -215.43798 715.59748
|
|
4395.0000 -224.06075 -215.56359 8.49715 2.49191 -215.45495 719.28861
|
|
4400.0000 -223.61170 -215.13865 8.47305 2.49847 -215.32335 719.21062
|
|
4405.0000 -223.74534 -215.20451 8.54083 2.48076 -215.67898 698.07350
|
|
4410.0000 -224.59840 -215.69623 8.90217 2.50918 -215.10816 748.03534
|
|
4415.0000 -224.98091 -217.18646 7.79444 2.42994 -216.69957 681.94371
|
|
4420.0000 -225.91675 -216.94966 8.96709 2.41148 -217.07030 667.60023
|
|
4425.0000 -225.66385 -217.77758 7.88627 2.38862 -217.52939 651.96966
|
|
4430.0000 -223.63882 -216.06302 7.57581 2.40108 -217.27908 653.42385
|
|
4435.0000 -224.18471 -215.79406 8.39065 2.50598 -215.17241 724.97326
|
|
4440.0000 -222.68525 -215.36238 7.32287 2.52332 -214.82421 736.38195
|
|
4445.0000 -224.10385 -216.84474 7.25911 2.43206 -216.65689 678.61134
|
|
4450.0000 -223.17021 -214.19500 8.97521 2.49465 -215.39999 714.31061
|
|
4455.0000 -223.79850 -215.22581 8.57269 2.53271 -214.63552 738.70002
|
|
4460.0000 -223.71298 -213.98295 9.73003 2.50631 -215.16583 735.31103
|
|
4465.0000 -223.97933 -214.50083 9.47851 2.50908 -215.11025 730.56647
|
|
4470.0000 -223.20696 -215.39226 7.81470 2.51183 -215.05494 715.82461
|
|
4475.0000 -224.09979 -215.27160 8.82819 2.49245 -215.44411 715.48011
|
|
4480.0000 -223.07711 -216.18877 6.88834 2.45434 -216.20949 686.41459
|
|
4485.0000 -223.74633 -215.68081 8.06552 2.45621 -216.17200 682.50797
|
|
4490.0000 -223.24516 -215.11076 8.13439 2.47996 -215.69501 699.99892
|
|
4495.0000 -224.43011 -216.44030 7.98981 2.47818 -215.73080 695.82683
|
|
4500.0000 -224.70319 -216.09423 8.60896 2.48444 -215.60498 690.85540
|
|
FREEZING PROCESS: loop number 19 T-loop= 659.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 659.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.38408 1.01064 -0.05127
|
|
force_rgl> df(natom) -0.90503 1.49489 -1.72431
|
|
4505.0000 -223.24198 -214.89965 8.34233 2.43341 -216.62995 673.76716
|
|
4510.0000 -223.89582 -216.11724 7.77858 2.45018 -216.29309 686.87174
|
|
4515.0000 -222.37662 -215.37973 6.99689 2.48219 -215.65017 684.37126
|
|
4520.0000 -224.91645 -215.38987 9.52658 2.47260 -215.84273 688.98023
|
|
4525.0000 -224.76727 -217.14221 7.62506 2.44575 -216.38204 678.18477
|
|
4530.0000 -225.35266 -217.26854 8.08412 2.38605 -217.58107 639.88072
|
|
4535.0000 -223.63172 -215.44017 8.19155 2.48552 -215.58334 691.80285
|
|
4540.0000 -223.03143 -216.20642 6.82501 2.46971 -215.90082 689.38634
|
|
4545.0000 -224.56607 -216.03894 8.52713 2.42973 -216.70384 694.25395
|
|
4550.0000 -225.30038 -216.92627 8.37411 2.40951 -217.10992 657.27832
|
|
4555.0000 -225.01586 -218.17873 6.83713 2.41945 -216.91022 659.74670
|
|
4560.0000 -223.73475 -216.56086 7.17389 2.43235 -216.65121 661.91809
|
|
4565.0000 -223.11597 -215.38463 7.73134 2.45824 -216.13124 683.75083
|
|
4570.0000 -224.28639 -216.46725 7.81914 2.44525 -216.39210 673.62755
|
|
4575.0000 -224.62372 -216.60098 8.02274 2.43605 -216.57679 678.14617
|
|
4580.0000 -224.69702 -216.34138 8.35564 2.45693 -216.15754 703.02569
|
|
4585.0000 -226.30915 -218.76806 7.54109 2.40774 -217.14539 659.39004
|
|
4590.0000 -224.72313 -217.10683 7.61630 2.35392 -218.22619 620.32019
|
|
4595.0000 -225.40234 -216.11229 9.29005 2.44637 -216.36961 684.82472
|
|
4600.0000 -223.91430 -215.60860 8.30570 2.43572 -216.58341 690.27606
|
|
4605.0000 -223.92982 -216.27917 7.65064 2.48106 -215.67284 718.86806
|
|
4610.0000 -224.98341 -217.14809 7.83531 2.40880 -217.12402 637.02738
|
|
4615.0000 -226.24087 -216.96673 9.27413 2.40953 -217.10940 660.34731
|
|
4620.0000 -225.30174 -217.46573 7.83601 2.38297 -217.64285 673.40391
|
|
4625.0000 -226.17355 -218.31828 7.85527 2.38629 -217.57620 666.86349
|
|
4630.0000 -225.48975 -217.63545 7.85430 2.37552 -217.79245 636.00966
|
|
4635.0000 -225.35316 -217.73579 7.61737 2.39160 -217.46951 633.65122
|
|
4640.0000 -224.31228 -216.87900 7.43328 2.39065 -217.48854 648.85346
|
|
4645.0000 -223.81137 -215.65331 8.15806 2.43152 -216.66778 661.55303
|
|
4650.0000 -223.13837 -214.64402 8.49435 2.51730 -214.94513 709.91929
|
|
4655.0000 -224.87730 -216.98560 7.89171 2.45222 -216.25212 703.88353
|
|
4660.0000 -224.95555 -217.66093 7.29462 2.38118 -217.67871 637.83906
|
|
4665.0000 -224.95417 -217.63414 7.32003 2.39863 -217.32825 655.23502
|
|
4670.0000 -223.83492 -215.40686 8.42806 2.42374 -216.82400 664.00930
|
|
4675.0000 -223.43691 -215.63510 7.80182 2.49734 -215.34587 697.77291
|
|
4680.0000 -224.69436 -216.92453 7.76983 2.45208 -216.25495 661.62493
|
|
4685.0000 -225.14775 -216.99292 8.15483 2.41663 -216.96688 653.73081
|
|
4690.0000 -224.64959 -216.84470 7.80489 2.40364 -217.22770 653.34008
|
|
4695.0000 -225.83451 -218.40537 7.42914 2.38995 -217.50261 645.17827
|
|
4700.0000 -223.41123 -216.10719 7.30404 2.44501 -216.39688 689.41304
|
|
4705.0000 -224.67058 -217.12104 7.54954 2.41078 -217.08434 680.16079
|
|
4710.0000 -224.30189 -217.20946 7.09244 2.41954 -216.90842 628.16871
|
|
4715.0000 -224.28897 -217.31840 6.97057 2.41871 -216.92502 631.98042
|
|
4720.0000 -224.96033 -216.72327 8.23706 2.39631 -217.37484 658.63013
|
|
4725.0000 -223.57271 -214.77762 8.79509 2.46802 -215.93485 705.02455
|
|
4730.0000 -224.42643 -215.87346 8.55297 2.53057 -214.67863 734.49069
|
|
4735.0000 -224.66667 -216.38446 8.28221 2.48205 -215.65309 703.44724
|
|
4740.0000 -224.51432 -216.31128 8.20304 2.43447 -216.60851 665.64029
|
|
4745.0000 -225.64666 -218.19309 7.45358 2.40471 -217.20626 669.59169
|
|
4750.0000 -227.06835 -219.31718 7.75117 2.33777 -218.55052 626.11629
|
|
FREEZING PROCESS: loop number 20 T-loop= 634.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 634.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.90797 -1.74358 -2.05069
|
|
force_rgl> df(natom) -0.94041 -2.64762 0.03230
|
|
4755.0000 -225.19750 -217.58741 7.61009 2.36475 -218.00881 634.55864
|
|
4760.0000 -226.01189 -218.37186 7.64003 2.38158 -217.67081 653.88091
|
|
4765.0000 -225.76514 -218.20481 7.56033 2.34481 -218.40924 617.93552
|
|
4770.0000 -223.91757 -216.99606 6.92151 2.38716 -217.55878 668.20129
|
|
4775.0000 -225.75033 -217.84618 7.90416 2.37936 -217.71535 653.41300
|
|
4780.0000 -226.17961 -218.02847 8.15115 2.34238 -218.45805 615.05844
|
|
4785.0000 -224.34597 -216.99878 7.34719 2.37267 -217.84978 635.12567
|
|
4790.0000 -225.40930 -218.22644 7.18286 2.39565 -217.38814 639.53173
|
|
4795.0000 -226.16182 -218.47145 7.69037 2.36447 -218.01435 623.44282
|
|
4800.0000 -224.11618 -217.68317 6.43301 2.37739 -217.75499 635.65741
|
|
4805.0000 -225.44010 -218.07817 7.36192 2.42097 -216.87972 645.25182
|
|
4810.0000 -225.23841 -219.13346 6.10495 2.33296 -218.64717 601.82409
|
|
4815.0000 -226.74382 -219.67729 7.06654 2.29895 -219.33025 598.20575
|
|
4820.0000 -225.72719 -217.65505 8.07214 2.32065 -218.89440 618.50227
|
|
4825.0000 -224.86667 -217.63233 7.23434 2.38101 -217.68227 645.78689
|
|
4830.0000 -225.49394 -218.14986 7.34407 2.33282 -218.64993 606.81172
|
|
4835.0000 -225.16884 -217.67932 7.48952 2.38811 -217.53967 649.18088
|
|
4840.0000 -225.74924 -216.97453 8.77471 2.39679 -217.36529 662.60689
|
|
4845.0000 -223.97337 -217.03983 6.93354 2.38668 -217.56833 674.20009
|
|
4850.0000 -226.05213 -218.30466 7.74748 2.36504 -218.00290 631.17976
|
|
4855.0000 -225.23629 -218.07215 7.16414 2.32964 -218.71388 593.17135
|
|
4860.0000 -224.64374 -216.80490 7.83884 2.37674 -217.76794 643.30474
|
|
4865.0000 -224.83485 -216.93111 7.90374 2.42931 -216.71216 685.45617
|
|
4870.0000 -223.99972 -216.75112 7.24859 2.42863 -216.72587 661.01907
|
|
4875.0000 -225.63424 -218.10540 7.52884 2.41144 -217.07113 642.81183
|
|
4880.0000 -225.40110 -217.75586 7.64524 2.37613 -217.78022 622.84166
|
|
4885.0000 -222.88380 -216.75357 6.13023 2.38572 -217.58761 624.90425
|
|
4890.0000 -224.95131 -217.77989 7.17142 2.44143 -216.46887 680.83396
|
|
4895.0000 -223.66319 -216.85293 6.81027 2.40099 -217.28089 650.05466
|
|
4900.0000 -226.99709 -220.42203 6.57506 2.30212 -219.26658 594.59650
|
|
4905.0000 -226.19720 -220.01040 6.18679 2.29000 -219.50986 600.81047
|
|
4910.0000 -227.28679 -220.29565 6.99115 2.28236 -219.66333 598.11773
|
|
4915.0000 -227.03454 -218.58141 8.45313 2.30219 -219.26516 629.50897
|
|
4920.0000 -224.89182 -217.32658 7.56524 2.38043 -217.69393 654.82141
|
|
4925.0000 -225.03602 -217.21607 7.81996 2.38641 -217.57382 645.24106
|
|
4930.0000 -225.76024 -218.50272 7.25752 2.35671 -218.17022 633.70160
|
|
4935.0000 -226.48338 -218.24669 8.23669 2.34507 -218.40407 643.23296
|
|
4940.0000 -225.61276 -218.34843 7.26433 2.33150 -218.67657 589.18020
|
|
4945.0000 -225.95576 -217.24145 8.71431 2.35928 -218.11854 621.33388
|
|
4950.0000 -224.36081 -217.66305 6.69776 2.41150 -217.06979 668.72103
|
|
4955.0000 -226.34268 -218.12837 8.21431 2.36961 -217.91109 648.60706
|
|
4960.0000 -225.21064 -217.59682 7.61382 2.41251 -217.04961 679.71050
|
|
4965.0000 -225.62712 -218.91895 6.70817 2.32604 -218.78615 623.17863
|
|
4970.0000 -226.56172 -218.86600 7.69571 2.34765 -218.35213 632.02312
|
|
4975.0000 -226.43105 -218.57228 7.85877 2.37093 -217.88464 668.55869
|
|
4980.0000 -225.65857 -217.66502 7.99355 2.32021 -218.90323 613.67451
|
|
4985.0000 -225.51008 -218.22690 7.28319 2.37455 -217.81187 647.58695
|
|
4990.0000 -226.52192 -219.81619 6.70574 2.32042 -218.89895 611.62619
|
|
4995.0000 -225.52886 -219.52050 6.00837 2.30781 -219.15223 610.45919
|
|
5000.0000 -226.40145 -218.22319 8.17826 2.33198 -218.66685 631.56227
|
|
FREEZING PROCESS: loop number 21 T-loop= 609.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 609.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18437 2.19908 0.92759
|
|
force_rgl> df(natom) -1.24790 -0.58654 1.52025
|
|
5005.0000 -226.01655 -218.97341 7.04315 2.32494 -218.80825 625.11255
|
|
5010.0000 -226.68700 -219.85075 6.83625 2.30781 -219.15235 592.58197
|
|
5015.0000 -224.27661 -217.27473 7.00187 2.33418 -218.62260 607.64980
|
|
5020.0000 -224.80720 -217.44906 7.35814 2.40302 -217.24013 640.27102
|
|
5025.0000 -226.90899 -219.48315 7.42584 2.35133 -218.27830 641.27186
|
|
5030.0000 -226.81939 -219.14135 7.67804 2.29139 -219.48207 607.12569
|
|
5035.0000 -225.74060 -220.15037 5.59024 2.28699 -219.57043 584.19178
|
|
5040.0000 -226.66491 -220.55391 6.11100 2.24450 -220.42369 573.81001
|
|
5045.0000 -227.16413 -220.13326 7.03087 2.24338 -220.44632 558.89646
|
|
5050.0000 -226.02217 -219.21912 6.80305 2.25968 -220.11889 561.44316
|
|
5055.0000 -225.09511 -217.97448 7.12063 2.34500 -218.40549 597.34334
|
|
5060.0000 -224.77461 -217.65104 7.12356 2.37879 -217.72674 640.66741
|
|
5065.0000 -225.60947 -219.45133 6.15814 2.31680 -218.97176 610.77931
|
|
5070.0000 -227.12416 -219.88811 7.23605 2.26225 -220.06734 570.33444
|
|
5075.0000 -226.19867 -219.72391 6.47476 2.24687 -220.37613 574.15404
|
|
5080.0000 -225.85398 -218.35388 7.50010 2.30145 -219.28007 610.31877
|
|
5085.0000 -226.15171 -218.88716 7.26455 2.32792 -218.74850 626.71651
|
|
5090.0000 -224.88272 -217.72719 7.15553 2.32716 -218.76364 603.53317
|
|
5095.0000 -224.39640 -218.38475 6.01165 2.34866 -218.33198 627.82281
|
|
5100.0000 -225.01727 -217.49798 7.51929 2.37137 -217.87589 609.09983
|
|
5105.0000 -225.57140 -218.44812 7.12329 2.35982 -218.10780 643.81510
|
|
5110.0000 -224.76478 -218.12520 6.63958 2.36019 -218.10040 612.10993
|
|
5115.0000 -224.45406 -217.22758 7.22648 2.39020 -217.49759 645.96386
|
|
5120.0000 -225.94460 -218.59654 7.34806 2.39132 -217.47510 653.33871
|
|
5125.0000 -225.29659 -218.11759 7.17900 2.35422 -218.22020 638.62001
|
|
5130.0000 -226.13381 -219.25366 6.88015 2.32174 -218.87253 603.04010
|
|
5135.0000 -225.47218 -218.34561 7.12657 2.30606 -219.18745 594.89299
|
|
5140.0000 -224.79832 -217.08877 7.70954 2.37539 -217.79508 639.47027
|
|
5145.0000 -225.27117 -218.87744 6.39374 2.37514 -217.80003 635.82343
|
|
5150.0000 -225.81361 -218.95832 6.85528 2.31075 -219.09326 610.21858
|
|
5155.0000 -225.83108 -218.85391 6.97717 2.31399 -219.02822 612.66276
|
|
5160.0000 -224.68152 -217.80791 6.87361 2.33903 -218.52531 617.77873
|
|
5165.0000 -225.28354 -217.58155 7.70199 2.37728 -217.75721 671.21833
|
|
5170.0000 -226.33766 -219.12066 7.21699 2.35484 -218.20774 626.42090
|
|
5175.0000 -226.44716 -220.69666 5.75050 2.27649 -219.78120 572.82057
|
|
5180.0000 -227.39626 -221.19279 6.20347 2.22029 -220.90998 538.87469
|
|
5185.0000 -226.52807 -220.36945 6.15862 2.23420 -220.63057 543.56889
|
|
5190.0000 -226.50552 -220.66209 5.84343 2.26414 -220.02928 579.39842
|
|
5195.0000 -225.48412 -219.26456 6.21955 2.27872 -219.73653 572.98270
|
|
5200.0000 -225.11573 -217.30661 7.80912 2.34580 -218.38927 604.70855
|
|
5205.0000 -225.42795 -218.71227 6.71569 2.35783 -218.14769 592.50437
|
|
5210.0000 -225.55865 -219.43954 6.11911 2.30405 -219.22788 579.15441
|
|
5215.0000 -227.37196 -220.76684 6.60512 2.33062 -218.69424 612.49178
|
|
5220.0000 -226.75701 -220.84070 5.91631 2.23512 -220.61204 548.24181
|
|
5225.0000 -225.23086 -219.65390 5.57695 2.26679 -219.97609 567.75363
|
|
5230.0000 -226.49256 -219.69691 6.79566 2.29530 -219.40344 600.86823
|
|
5235.0000 -225.85373 -218.54947 7.30425 2.28693 -219.57165 584.77136
|
|
5240.0000 -225.44105 -217.91707 7.52398 2.33611 -218.58389 615.39196
|
|
5245.0000 -226.92830 -219.36240 7.56590 2.31671 -218.97355 582.77604
|
|
5250.0000 -227.33471 -220.19224 7.14247 2.25001 -220.31310 548.95284
|
|
FREEZING PROCESS: loop number 22 T-loop= 584.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 584.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.56036 -0.96286 -0.35111
|
|
force_rgl> df(natom) 2.13085 5.83447 3.02428
|
|
5255.0000 -227.71794 -221.47878 6.23916 2.25414 -220.23013 559.05130
|
|
5260.0000 -226.68424 -220.22877 6.45547 2.25027 -220.30782 573.06540
|
|
5265.0000 -228.44853 -221.52573 6.92280 2.17362 -221.84726 534.36854
|
|
5270.0000 -227.91002 -220.69180 7.21822 2.18577 -221.60325 540.43419
|
|
5275.0000 -228.77220 -222.03451 6.73769 2.18178 -221.68330 544.75478
|
|
5280.0000 -227.80116 -220.66960 7.13156 2.21812 -220.95348 560.91955
|
|
5285.0000 -226.91061 -219.96566 6.94495 2.22872 -220.74062 559.04391
|
|
5290.0000 -227.64469 -221.14475 6.49994 2.22295 -220.85647 564.82755
|
|
5295.0000 -228.50326 -221.20174 7.30152 2.22449 -220.82558 551.97277
|
|
5300.0000 -228.05483 -220.49901 7.55582 2.21780 -220.95989 544.64007
|
|
5305.0000 -228.46907 -222.05225 6.41682 2.21234 -221.06963 564.31206
|
|
5310.0000 -227.48721 -221.91715 5.57006 2.14722 -222.37732 536.42611
|
|
5315.0000 -227.42730 -221.56328 5.86402 2.16583 -222.00360 561.09031
|
|
5320.0000 -227.70692 -220.93384 6.77307 2.19163 -221.48549 582.66406
|
|
5325.0000 -227.99285 -219.77391 8.21894 2.22866 -220.74187 602.52357
|
|
5330.0000 -228.69061 -221.93476 6.75585 2.20234 -221.27048 565.64898
|
|
5335.0000 -226.82730 -220.79289 6.03441 2.22122 -220.89130 556.55654
|
|
5340.0000 -226.75746 -220.07462 6.68284 2.26272 -220.05775 579.47228
|
|
5345.0000 -226.11382 -218.99222 7.12161 2.28923 -219.52538 584.71782
|
|
5350.0000 -226.04288 -218.90815 7.13473 2.32975 -218.71168 636.06724
|
|
5355.0000 -227.24690 -219.97348 7.27341 2.27662 -219.77874 590.06465
|
|
5360.0000 -226.43445 -220.14875 6.28570 2.27375 -219.83634 601.28738
|
|
5365.0000 -226.10507 -219.68927 6.41580 2.27932 -219.72439 582.28875
|
|
5370.0000 -227.13349 -219.57544 7.55805 2.31099 -219.08846 601.65335
|
|
5375.0000 -227.39051 -220.22193 7.16858 2.29372 -219.43527 599.27830
|
|
5380.0000 -227.26915 -220.13032 7.13884 2.25223 -220.26857 585.44600
|
|
5385.0000 -227.24410 -221.44282 5.80129 2.21671 -220.98182 538.23633
|
|
5390.0000 -227.12135 -220.30696 6.81439 2.21518 -221.01252 558.66497
|
|
5395.0000 -225.38498 -218.64735 6.73763 2.28206 -219.66948 609.43298
|
|
5400.0000 -226.58528 -219.03755 7.54773 2.28008 -219.70921 590.03999
|
|
5405.0000 -224.95875 -217.92084 7.03790 2.33365 -218.63343 621.58221
|
|
5410.0000 -225.49095 -219.23337 6.25758 2.32657 -218.77548 613.02426
|
|
5415.0000 -226.71494 -220.12748 6.58745 2.26236 -220.06502 573.20012
|
|
5420.0000 -225.97171 -219.73548 6.23623 2.26502 -220.01162 572.54689
|
|
5425.0000 -226.78141 -220.06299 6.71842 2.26997 -219.91226 601.68475
|
|
5430.0000 -225.97142 -218.60346 7.36797 2.27539 -219.80343 599.21939
|
|
5435.0000 -227.18360 -219.45875 7.72486 2.31076 -219.09305 622.26916
|
|
5440.0000 -226.00305 -218.87088 7.13218 2.30445 -219.21978 601.50956
|
|
5445.0000 -225.71539 -219.06507 6.65032 2.30680 -219.17247 624.28102
|
|
5450.0000 -225.76436 -219.30638 6.45798 2.30731 -219.16239 613.58427
|
|
5455.0000 -226.56795 -219.54229 7.02566 2.29403 -219.42902 576.46542
|
|
5460.0000 -225.78407 -218.22093 7.56314 2.32540 -218.79906 610.19214
|
|
5465.0000 -226.33510 -219.57635 6.75875 2.31137 -219.08081 615.45303
|
|
5470.0000 -225.38247 -219.27478 6.10769 2.28651 -219.58007 587.66063
|
|
5475.0000 -225.24440 -217.37393 7.87047 2.35561 -218.19229 633.56597
|
|
5480.0000 -225.39082 -219.18565 6.20516 2.32592 -218.78858 623.54255
|
|
5485.0000 -226.94446 -220.26641 6.67805 2.29016 -219.50672 599.27637
|
|
5490.0000 -225.89426 -218.17420 7.72006 2.33538 -218.59863 632.30944
|
|
5495.0000 -225.51821 -219.09044 6.42777 2.33418 -218.62262 629.82445
|
|
5500.0000 -225.57737 -219.40498 6.17238 2.29042 -219.50152 587.39537
|
|
FREEZING PROCESS: loop number 23 T-loop= 559.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 559.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.51655 -1.54442 -4.29864
|
|
force_rgl> df(natom) 1.10618 -0.45816 -1.66509
|
|
5505.0000 -225.23756 -218.63594 6.60162 2.32909 -218.72487 605.10446
|
|
5510.0000 -225.64951 -218.74171 6.90779 2.30095 -219.28998 596.31041
|
|
5515.0000 -227.39748 -221.24839 6.14909 2.25564 -220.20010 588.91663
|
|
5520.0000 -227.28528 -219.53126 7.75402 2.24504 -220.41287 582.24070
|
|
5525.0000 -227.11200 -221.41674 5.69526 2.22779 -220.75923 558.21182
|
|
5530.0000 -227.65142 -222.25971 5.39171 2.16588 -222.00271 522.09670
|
|
5535.0000 -227.08353 -221.09130 5.99223 2.17890 -221.74123 536.72312
|
|
5540.0000 -227.19451 -220.35377 6.84074 2.21121 -221.09236 554.54998
|
|
5545.0000 -227.84206 -221.71426 6.12780 2.22149 -220.88579 557.88526
|
|
5550.0000 -226.98639 -221.29421 5.69218 2.19775 -221.36255 549.93843
|
|
5555.0000 -226.43386 -220.25910 6.17475 2.20929 -221.13077 533.92784
|
|
5560.0000 -227.72800 -220.66597 7.06203 2.24544 -220.40486 556.56712
|
|
5565.0000 -227.05605 -220.29288 6.76317 2.23833 -220.54760 564.72537
|
|
5570.0000 -227.03039 -221.08514 5.94525 2.22107 -220.89426 548.76434
|
|
5575.0000 -226.93102 -219.35468 7.57633 2.24887 -220.33607 572.19917
|
|
5580.0000 -228.20196 -221.26377 6.93819 2.24392 -220.43540 554.94002
|
|
5585.0000 -225.65693 -219.38954 6.26738 2.27975 -219.71575 583.09564
|
|
5590.0000 -224.74776 -218.26613 6.48162 2.27119 -219.88766 572.62880
|
|
5595.0000 -226.27164 -219.94194 6.32971 2.30895 -219.12933 590.38768
|
|
5600.0000 -225.30562 -218.41648 6.88914 2.31403 -219.02730 588.09021
|
|
5605.0000 -228.29989 -221.52944 6.77045 2.25127 -220.28776 556.01833
|
|
5610.0000 -226.75806 -220.72808 6.02998 2.20195 -221.27820 529.21413
|
|
5615.0000 -226.47883 -219.89131 6.58752 2.27501 -219.81098 577.77945
|
|
5620.0000 -226.84539 -221.19601 5.64938 2.21954 -220.92501 519.27120
|
|
5625.0000 -227.05839 -220.64187 6.41652 2.23320 -220.65074 547.10554
|
|
5630.0000 -226.53193 -219.00247 7.52946 2.25314 -220.25015 586.87307
|
|
5635.0000 -227.16412 -219.36808 7.79604 2.26428 -220.02654 599.54432
|
|
5640.0000 -227.09689 -220.42089 6.67600 2.24396 -220.43462 598.55935
|
|
5645.0000 -227.27860 -220.99717 6.28143 2.24584 -220.39691 610.15773
|
|
5650.0000 -227.17566 -221.00493 6.17073 2.21903 -220.93517 582.80873
|
|
5655.0000 -226.85967 -220.39071 6.46897 2.24301 -220.45371 589.14010
|
|
5660.0000 -227.65908 -221.40406 6.25501 2.24496 -220.41441 569.43636
|
|
5665.0000 -228.22281 -220.95389 7.26892 2.21616 -220.99288 549.99473
|
|
5670.0000 -226.87897 -220.45142 6.42755 2.19359 -221.44622 545.69141
|
|
5675.0000 -227.78375 -220.96246 6.82128 2.21659 -220.98415 576.75319
|
|
5680.0000 -227.33887 -221.54305 5.79582 2.20348 -221.24762 551.31384
|
|
5685.0000 -227.36441 -220.92113 6.44328 2.21705 -220.97511 558.55931
|
|
5690.0000 -227.23012 -220.99618 6.23394 2.20519 -221.21327 536.66388
|
|
5695.0000 -226.22334 -220.53213 5.69121 2.25479 -220.21702 572.47183
|
|
5700.0000 -227.27182 -221.07269 6.19913 2.24962 -220.32084 559.16875
|
|
5705.0000 -226.60441 -219.57443 7.02998 2.24629 -220.38784 554.60026
|
|
5710.0000 -226.08296 -218.92228 7.16068 2.29373 -219.43513 581.75075
|
|
5715.0000 -227.38418 -220.55175 6.83243 2.26517 -220.00861 574.88289
|
|
5720.0000 -228.04551 -221.11723 6.92828 2.22482 -220.81899 543.51035
|
|
5725.0000 -227.53883 -221.62708 5.91176 2.21137 -221.08905 535.55857
|
|
5730.0000 -227.69049 -221.51696 6.17353 2.17264 -221.86681 511.33149
|
|
5735.0000 -226.74167 -220.19316 6.54851 2.21761 -220.96380 532.50209
|
|
5740.0000 -227.38433 -220.18161 7.20273 2.24724 -220.36874 544.24382
|
|
5745.0000 -226.77366 -218.81011 7.96356 2.27910 -219.72876 589.88735
|
|
5750.0000 -227.04426 -219.71047 7.33379 2.26194 -220.07343 559.60959
|
|
FREEZING PROCESS: loop number 24 T-loop= 534.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 534.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.12109 0.38975 -3.84794
|
|
force_rgl> df(natom) 2.31884 -1.87913 4.44957
|
|
5755.0000 -227.75812 -221.75308 6.00504 2.22795 -220.75607 558.50841
|
|
5760.0000 -227.89445 -222.18677 5.70767 2.17640 -221.79147 498.67115
|
|
5765.0000 -226.37597 -220.97057 5.40540 2.19095 -221.49917 505.66613
|
|
5770.0000 -226.76309 -220.76802 5.99508 2.20212 -221.27485 521.54392
|
|
5775.0000 -228.13723 -221.39357 6.74366 2.22189 -220.87782 538.00377
|
|
5780.0000 -227.53600 -221.39581 6.14019 2.19926 -221.33220 529.01362
|
|
5785.0000 -227.83821 -221.16458 6.67363 2.19601 -221.39758 524.09741
|
|
5790.0000 -226.59701 -220.51478 6.08222 2.23376 -220.63936 560.88121
|
|
5795.0000 -228.78341 -221.80414 6.97926 2.18206 -221.67767 527.56302
|
|
5800.0000 -227.72499 -221.67332 6.05167 2.16464 -222.02765 518.53142
|
|
5805.0000 -228.39851 -222.91552 5.48299 2.15142 -222.29308 503.60074
|
|
5810.0000 -228.04735 -221.53538 6.51197 2.13926 -222.53722 523.85168
|
|
5815.0000 -227.80933 -221.80224 6.00709 2.17123 -221.89518 530.46447
|
|
5820.0000 -227.82871 -222.18389 5.64481 2.17028 -221.91431 514.90581
|
|
5825.0000 -226.99561 -220.53854 6.45708 2.20656 -221.18559 535.19924
|
|
5830.0000 -225.66987 -219.72344 5.94643 2.27033 -219.90491 562.15675
|
|
5835.0000 -225.94399 -220.34091 5.60308 2.25074 -220.29851 547.03033
|
|
5840.0000 -227.42726 -221.00659 6.42067 2.23812 -220.55177 535.15414
|
|
5845.0000 -227.25339 -220.19505 7.05834 2.25320 -220.24900 551.12863
|
|
5850.0000 -227.19339 -220.40615 6.78723 2.26561 -219.99974 565.24524
|
|
5855.0000 -225.72367 -220.09671 5.62696 2.24456 -220.42262 551.06323
|
|
5860.0000 -226.94747 -221.36660 5.58088 2.24995 -220.31428 571.66999
|
|
5865.0000 -228.07334 -221.79324 6.28010 2.20786 -221.15954 533.41644
|
|
5870.0000 -226.05151 -220.60599 5.44552 2.23150 -220.68477 551.48678
|
|
5875.0000 -227.33602 -220.76107 6.57495 2.23089 -220.69709 543.90181
|
|
5880.0000 -226.68525 -221.72634 4.95891 2.18905 -221.53737 519.56054
|
|
5885.0000 -227.57542 -221.00584 6.56957 2.21558 -221.00445 541.25645
|
|
5890.0000 -228.08960 -222.37341 5.71618 2.16199 -222.08072 513.07200
|
|
5895.0000 -227.84987 -222.29726 5.55261 2.17346 -221.85036 531.69795
|
|
5900.0000 -228.07552 -222.06752 6.00800 2.16318 -222.05688 508.92895
|
|
5905.0000 -227.63678 -221.20576 6.43102 2.19035 -221.51127 509.20988
|
|
5910.0000 -226.49743 -220.45689 6.04054 2.22221 -220.87139 540.25403
|
|
5915.0000 -226.66908 -220.51253 6.15654 2.23936 -220.52689 561.40547
|
|
5920.0000 -227.30875 -220.56461 6.74413 2.23472 -220.62006 569.10379
|
|
5925.0000 -227.64683 -221.68950 5.95733 2.24401 -220.43365 556.87801
|
|
5930.0000 -228.75142 -222.92586 5.82556 2.18304 -221.65808 526.25007
|
|
5935.0000 -227.50180 -220.75562 6.74618 2.18201 -221.67873 537.53689
|
|
5940.0000 -227.06349 -221.11488 5.94861 2.19970 -221.32342 520.41007
|
|
5945.0000 -228.17143 -221.97214 6.19928 2.19764 -221.36473 530.38783
|
|
5950.0000 -226.98017 -221.37268 5.60750 2.20907 -221.13523 548.92146
|
|
5955.0000 -228.63979 -222.64981 5.98998 2.18899 -221.53863 540.64046
|
|
5960.0000 -228.51496 -222.20827 6.30668 2.14022 -222.51796 510.69112
|
|
5965.0000 -228.81229 -222.31911 6.49318 2.14578 -222.40624 530.86623
|
|
5970.0000 -228.40075 -222.24217 6.15857 2.14748 -222.37214 529.97015
|
|
5975.0000 -228.00290 -221.78562 6.21728 2.17730 -221.77336 537.96484
|
|
5980.0000 -228.25600 -222.66661 5.58939 2.15417 -222.23773 506.09071
|
|
5985.0000 -227.73193 -221.56839 6.16354 2.14199 -222.48241 495.66123
|
|
5990.0000 -227.65973 -220.57797 7.08176 2.24314 -220.45106 552.74997
|
|
5995.0000 -227.11289 -221.64762 5.46526 2.21247 -221.06691 532.45645
|
|
6000.0000 -227.76538 -222.18194 5.58344 2.19755 -221.36655 527.74429
|
|
FREEZING PROCESS: loop number 25 T-loop= 509.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 509.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.46976 1.46159 0.62218
|
|
force_rgl> df(natom) 0.58203 -1.06865 -0.48995
|
|
6005.0000 -228.46236 -222.31174 6.15062 2.17637 -221.79205 520.33259
|
|
6010.0000 -229.27923 -222.44712 6.83212 2.16226 -222.07533 519.96186
|
|
6015.0000 -228.26601 -221.69678 6.56922 2.13860 -222.55055 523.02778
|
|
6020.0000 -229.09164 -223.07301 6.01863 2.14034 -222.51565 516.73180
|
|
6025.0000 -229.04493 -222.88342 6.16151 2.13342 -222.65446 504.53009
|
|
6030.0000 -228.58173 -222.37467 6.20707 2.14770 -222.36768 528.36888
|
|
6035.0000 -229.53508 -224.10411 5.43098 2.10995 -223.12593 506.28094
|
|
6040.0000 -229.09726 -222.59108 6.50618 2.09445 -223.43723 503.22908
|
|
6045.0000 -229.62700 -223.52886 6.09814 2.12023 -222.91941 518.68541
|
|
6050.0000 -229.56672 -224.00971 5.55701 2.06735 -223.98138 485.30039
|
|
6055.0000 -229.35364 -223.76981 5.58383 2.07043 -223.91949 482.14325
|
|
6060.0000 -229.72138 -224.60545 5.11593 2.07032 -223.92174 482.97713
|
|
6065.0000 -230.06838 -225.05101 5.01737 2.02180 -224.89615 459.54087
|
|
6070.0000 -230.24729 -223.92814 6.31915 2.05777 -224.17386 494.77285
|
|
6075.0000 -229.76033 -223.40310 6.35722 2.10431 -223.23913 521.35317
|
|
6080.0000 -229.78780 -223.33866 6.44914 2.09631 -223.39983 512.23990
|
|
6085.0000 -229.23300 -223.73717 5.49583 2.09202 -223.48590 497.98597
|
|
6090.0000 -229.28214 -222.59018 6.69196 2.09643 -223.39750 481.83169
|
|
6095.0000 -229.09239 -223.46416 5.62823 2.11679 -222.98854 505.85444
|
|
6100.0000 -229.14468 -223.12033 6.02435 2.11423 -223.03985 522.29551
|
|
6105.0000 -230.64935 -225.04288 5.60647 2.10674 -223.19033 518.36837
|
|
6110.0000 -231.17381 -225.54609 5.62772 2.00553 -225.22289 467.66880
|
|
6115.0000 -229.06025 -222.93481 6.12544 2.07202 -223.88759 513.66592
|
|
6120.0000 -229.49634 -223.38905 6.10729 2.08525 -223.62204 509.05923
|
|
6125.0000 -228.79939 -222.31065 6.48875 2.14857 -222.35030 555.75962
|
|
6130.0000 -228.66504 -222.87678 5.78826 2.12640 -222.79543 529.47173
|
|
6135.0000 -228.91514 -222.54778 6.36736 2.14438 -222.43447 547.64287
|
|
6140.0000 -229.81317 -224.01009 5.80309 2.10323 -223.26078 536.80370
|
|
6145.0000 -229.92192 -224.33253 5.58938 2.05595 -224.21028 520.89630
|
|
6150.0000 -230.03429 -224.77946 5.25483 1.99652 -225.40384 469.02409
|
|
6155.0000 -229.95297 -223.63991 6.31307 2.06224 -224.08400 509.23754
|
|
6160.0000 -229.81282 -223.61376 6.19906 2.06271 -224.07462 521.60416
|
|
6165.0000 -230.02644 -223.90982 6.11662 2.08782 -223.57035 533.47299
|
|
6170.0000 -229.21217 -223.97526 5.23691 2.07894 -223.74873 513.14834
|
|
6175.0000 -229.72826 -224.95881 4.76945 2.06311 -224.06653 529.07021
|
|
6180.0000 -230.84686 -225.65867 5.18820 2.00158 -225.30239 475.93372
|
|
6185.0000 -231.83761 -226.02308 5.81453 1.98620 -225.61108 468.53699
|
|
6190.0000 -231.43602 -225.55950 5.87651 1.98187 -225.69819 471.12526
|
|
6195.0000 -231.57543 -225.54873 6.02670 1.99722 -225.38989 483.08400
|
|
6200.0000 -230.47815 -224.62232 5.85583 2.03037 -224.72413 499.07157
|
|
6205.0000 -230.76781 -224.24134 6.52647 2.05184 -224.29296 520.08050
|
|
6210.0000 -230.96636 -225.28314 5.68321 2.04046 -224.52150 504.54226
|
|
6215.0000 -230.21656 -223.51921 6.69735 2.03438 -224.64357 503.09790
|
|
6220.0000 -231.01951 -225.75390 5.26561 2.04006 -224.52957 507.75048
|
|
6225.0000 -230.96420 -224.35499 6.60921 2.01757 -224.98118 491.29829
|
|
6230.0000 -229.24304 -223.10099 6.14205 2.06869 -223.95446 518.70809
|
|
6235.0000 -230.10145 -224.43125 5.67019 2.09019 -223.52280 528.17846
|
|
6240.0000 -230.30699 -225.15578 5.15122 2.02956 -224.74035 485.20185
|
|
6245.0000 -229.97145 -223.97856 5.99289 2.04954 -224.33913 495.06152
|
|
6250.0000 -231.27446 -224.14987 7.12459 2.04312 -224.46802 492.31492
|
|
FREEZING PROCESS: loop number 26 T-loop= 484.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 484.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.44147 -1.51797 1.12145
|
|
force_rgl> df(natom) -0.91636 1.74428 -0.04801
|
|
6255.0000 -230.55391 -224.63277 5.92114 2.05569 -224.21561 519.98542
|
|
6260.0000 -231.51918 -226.30840 5.21077 1.96285 -226.08014 452.42031
|
|
6265.0000 -230.70439 -225.03837 5.66601 1.97858 -225.76421 465.24015
|
|
6270.0000 -231.15541 -224.48164 6.67377 2.04805 -224.36911 503.91999
|
|
6275.0000 -230.21121 -224.27745 5.93376 2.04006 -224.52952 501.88540
|
|
6280.0000 -230.41166 -225.00948 5.40218 2.03367 -224.65776 509.82322
|
|
6285.0000 -230.91115 -224.91362 5.99752 2.02589 -224.81408 490.07500
|
|
6290.0000 -231.30446 -225.28143 6.02304 2.01158 -225.10151 484.20459
|
|
6295.0000 -231.32548 -226.04832 5.27716 1.99749 -225.38446 484.39123
|
|
6300.0000 -230.41600 -225.73711 4.67889 1.99262 -225.48228 471.09958
|
|
6305.0000 -230.44737 -224.72704 5.72033 2.02458 -224.84044 493.14973
|
|
6310.0000 -229.88815 -224.85399 5.03416 2.04383 -224.45386 505.27460
|
|
6315.0000 -231.14955 -225.65417 5.49538 2.02973 -224.73693 501.96771
|
|
6320.0000 -231.04188 -226.23687 4.80502 1.97199 -225.89645 454.47307
|
|
6325.0000 -231.26672 -226.07809 5.18863 1.97595 -225.81695 456.71761
|
|
6330.0000 -231.22130 -225.92686 5.29444 1.96234 -226.09026 455.62059
|
|
6335.0000 -231.12648 -225.22052 5.90596 1.97832 -225.76943 474.34012
|
|
6340.0000 -230.88488 -225.64584 5.23904 2.00246 -225.28457 486.94192
|
|
6345.0000 -231.06628 -225.25529 5.81099 1.99657 -225.40295 477.32411
|
|
6350.0000 -231.06407 -225.53473 5.52934 2.00372 -225.25934 483.42589
|
|
6355.0000 -229.85665 -225.03265 4.82400 2.00736 -225.18622 474.57503
|
|
6360.0000 -230.57507 -225.20873 5.36634 2.01581 -225.01642 477.49922
|
|
6365.0000 -229.80990 -224.67697 5.13293 1.99800 -225.37409 462.25074
|
|
6370.0000 -229.11187 -223.20984 5.90203 2.06772 -223.97408 516.85869
|
|
6375.0000 -229.89238 -223.79023 6.10214 2.09254 -223.47551 539.74538
|
|
6380.0000 -230.33343 -224.32810 6.00533 2.05663 -224.19680 513.25534
|
|
6385.0000 -230.45064 -224.98989 5.46075 2.02915 -224.74850 500.05468
|
|
6390.0000 -230.59153 -224.96688 5.62465 2.00868 -225.15979 481.25422
|
|
6395.0000 -230.44938 -224.60853 5.84085 2.00448 -225.24398 478.02326
|
|
6400.0000 -230.06853 -224.15519 5.91333 2.04829 -224.36416 509.66390
|
|
6405.0000 -230.97743 -224.90999 6.06743 1.99277 -225.47927 468.72682
|
|
6410.0000 -231.58697 -225.76075 5.82622 1.99917 -225.35071 484.13570
|
|
6415.0000 -229.56778 -224.73045 4.83733 1.98362 -225.66291 462.29658
|
|
6420.0000 -231.29914 -225.08652 6.21262 2.03234 -224.68453 500.92506
|
|
6425.0000 -231.29616 -226.52472 4.77144 1.96861 -225.96451 457.44225
|
|
6430.0000 -230.29539 -224.93113 5.36427 1.97230 -225.89026 458.06553
|
|
6435.0000 -231.50185 -225.27134 6.23051 2.00767 -225.17992 482.41632
|
|
6440.0000 -228.96445 -223.74964 5.21481 2.04345 -224.46134 484.73030
|
|
6445.0000 -229.51018 -223.54296 5.96722 2.03970 -224.53681 470.25049
|
|
6450.0000 -230.15628 -224.49471 5.66156 2.06756 -223.97724 511.76308
|
|
6455.0000 -229.60860 -223.97484 5.63376 2.04142 -224.50221 487.38332
|
|
6460.0000 -229.80086 -223.86876 5.93211 2.05554 -224.21862 494.46854
|
|
6465.0000 -229.99248 -224.20991 5.78257 2.05558 -224.21782 487.54852
|
|
6470.0000 -230.31608 -224.76377 5.55231 2.04745 -224.38100 483.52291
|
|
6475.0000 -229.17143 -223.51559 5.65584 2.03328 -224.66570 472.63093
|
|
6480.0000 -230.23933 -224.38718 5.85216 2.08149 -223.69751 503.46759
|
|
6485.0000 -229.98594 -224.92844 5.05751 2.03658 -224.59936 476.35859
|
|
6490.0000 -230.32290 -225.65113 4.67178 2.02529 -224.82610 461.30558
|
|
6495.0000 -230.26711 -225.33375 4.93335 1.98347 -225.66603 445.88473
|
|
6500.0000 -230.84674 -225.36170 5.48503 1.97893 -225.75727 442.41291
|
|
FREEZING PROCESS: loop number 27 T-loop= 459.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 459.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.56742 2.86475 -0.52601
|
|
force_rgl> df(natom) 1.93061 -0.24880 -2.10937
|
|
6505.0000 -229.52792 -223.89943 5.62849 2.01267 -225.07956 463.06489
|
|
6510.0000 -230.66374 -225.25769 5.40606 2.01638 -225.00514 458.57619
|
|
6515.0000 -230.01217 -223.80660 6.20557 2.02422 -224.84761 468.46472
|
|
6520.0000 -231.77866 -225.50257 6.27610 2.07581 -223.81145 506.05477
|
|
6525.0000 -231.35252 -226.19620 5.15632 1.97759 -225.78407 440.36886
|
|
6530.0000 -230.86763 -225.77784 5.08979 1.96199 -226.09735 429.87020
|
|
6535.0000 -231.45974 -226.71728 4.74247 1.94900 -226.35816 415.30318
|
|
6540.0000 -231.27212 -225.61542 5.65671 1.95413 -226.25524 426.14654
|
|
6545.0000 -230.78278 -224.70520 6.07757 2.01382 -225.05656 463.44308
|
|
6550.0000 -231.49641 -225.32134 6.17508 2.02325 -224.86717 489.60583
|
|
6555.0000 -230.98370 -226.36935 4.61435 1.96191 -226.09900 447.96259
|
|
6560.0000 -231.32967 -226.32298 5.00669 1.95479 -226.24206 439.05010
|
|
6565.0000 -231.38496 -226.28588 5.09908 1.95082 -226.32171 435.97958
|
|
6570.0000 -230.92770 -225.94074 4.98696 1.98146 -225.70626 457.85779
|
|
6575.0000 -230.11519 -225.40801 4.70719 1.99705 -225.39319 463.71769
|
|
6580.0000 -230.98305 -226.33449 4.64856 1.98313 -225.67287 458.03287
|
|
6585.0000 -231.74161 -225.65262 6.08898 1.96625 -226.01186 447.95669
|
|
6590.0000 -230.45908 -224.80966 5.64942 1.99175 -225.49980 467.16799
|
|
6595.0000 -230.67418 -225.14288 5.53130 2.02982 -224.73519 497.91234
|
|
6600.0000 -231.56932 -224.99364 6.57568 2.01686 -224.99545 485.52133
|
|
6605.0000 -231.35460 -225.09598 6.25862 2.00490 -225.23557 480.30560
|
|
6610.0000 -230.43042 -224.28971 6.14070 2.02820 -224.76758 500.15106
|
|
6615.0000 -231.59563 -224.89773 6.69790 2.03344 -224.66251 505.36665
|
|
6620.0000 -230.02652 -224.67145 5.35507 2.01782 -224.97613 486.98370
|
|
6625.0000 -231.46887 -226.63119 4.83768 1.99510 -225.43235 470.97794
|
|
6630.0000 -231.03346 -226.01810 5.01536 1.95386 -226.26059 436.79103
|
|
6635.0000 -231.45881 -226.95941 4.49940 1.93350 -226.66961 422.71105
|
|
6640.0000 -231.74552 -226.75131 4.99421 1.93652 -226.60884 425.86586
|
|
6645.0000 -230.91168 -226.15912 4.75256 1.94088 -226.52136 427.21640
|
|
6650.0000 -230.72641 -224.92771 5.79870 1.99162 -225.50231 471.14221
|
|
6655.0000 -230.95917 -225.78109 5.17808 2.00699 -225.19359 480.91602
|
|
6660.0000 -231.87892 -226.60104 5.27788 1.96121 -226.11312 448.55468
|
|
6665.0000 -231.61471 -226.82286 4.79185 1.94713 -226.39572 430.22092
|
|
6670.0000 -232.25323 -226.32660 5.92662 1.93459 -226.64761 425.05148
|
|
6675.0000 -231.72927 -226.05611 5.67316 1.99286 -225.47748 472.02119
|
|
6680.0000 -230.25188 -224.55744 5.69444 1.98890 -225.55703 469.52674
|
|
6685.0000 -230.74912 -224.87792 5.87120 2.01705 -224.99170 491.63701
|
|
6690.0000 -230.60312 -224.97821 5.62491 2.00953 -225.14267 474.98520
|
|
6695.0000 -230.37960 -225.32514 5.05446 1.99255 -225.48358 470.15095
|
|
6700.0000 -230.48560 -224.14304 6.34256 2.01864 -224.95961 477.69912
|
|
6705.0000 -229.88609 -224.75911 5.12698 2.03102 -224.71103 497.87215
|
|
6710.0000 -230.64679 -224.34440 6.30240 2.05331 -224.26340 504.66972
|
|
6715.0000 -231.19902 -225.95798 5.24104 1.97711 -225.79370 454.43153
|
|
6720.0000 -231.54859 -226.23650 5.31208 1.96211 -226.09503 449.48589
|
|
6725.0000 -231.07195 -225.69679 5.37516 1.94106 -226.51763 431.69642
|
|
6730.0000 -230.81018 -225.22653 5.58365 2.00422 -225.24924 473.61238
|
|
6735.0000 -230.86126 -225.54055 5.32072 1.98260 -225.68356 460.50022
|
|
6740.0000 -230.91242 -225.79296 5.11946 1.97886 -225.75850 456.81469
|
|
6745.0000 -231.17391 -225.41671 5.75720 1.96964 -225.94375 452.09362
|
|
6750.0000 -230.32640 -224.99396 5.33244 2.00627 -225.20819 480.52701
|
|
FREEZING PROCESS: loop number 28 T-loop= 434.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 434.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38378 -0.02722 -0.00254
|
|
force_rgl> df(natom) 0.20164 -2.22370 0.04877
|
|
6755.0000 -230.60124 -225.82622 4.77502 1.99387 -225.45712 465.18227
|
|
6760.0000 -231.66486 -226.52282 5.14204 1.96647 -226.00748 448.54854
|
|
6765.0000 -231.45116 -226.35113 5.10003 1.96303 -226.07649 443.75636
|
|
6770.0000 -231.51958 -226.80564 4.71394 1.94815 -226.37539 432.47031
|
|
6775.0000 -230.63484 -225.77117 4.86366 1.94284 -226.48187 433.76040
|
|
6780.0000 -231.50112 -226.84701 4.65411 1.96188 -226.09955 448.03017
|
|
6785.0000 -231.94215 -227.88691 4.05524 1.88526 -227.63843 389.30871
|
|
6790.0000 -232.47002 -227.59874 4.87128 1.89924 -227.35764 400.97009
|
|
6795.0000 -231.17468 -225.87885 5.29583 1.91167 -227.10790 407.45583
|
|
6800.0000 -230.90726 -225.97631 4.93095 1.97051 -225.92630 457.49595
|
|
6805.0000 -231.15021 -225.78223 5.36798 1.98939 -225.54717 466.75597
|
|
6810.0000 -230.69888 -225.89712 4.80176 1.99155 -225.50379 471.85002
|
|
6815.0000 -230.93698 -226.10942 4.82756 1.96075 -226.12225 443.18008
|
|
6820.0000 -230.47537 -225.96956 4.50580 1.95809 -226.17574 441.15512
|
|
6825.0000 -231.54098 -226.71464 4.82634 1.97873 -225.76109 450.38334
|
|
6830.0000 -231.05915 -225.91452 5.14463 1.95594 -226.21893 442.71215
|
|
6835.0000 -230.81375 -226.23490 4.57885 1.96551 -226.02663 447.31790
|
|
6840.0000 -231.05159 -226.40015 4.65144 1.94911 -226.35612 437.61039
|
|
6845.0000 -231.15265 -226.09148 5.06117 1.94691 -226.40026 432.22764
|
|
6850.0000 -232.01148 -226.82408 5.18740 1.94576 -226.42340 433.83056
|
|
6855.0000 -230.93861 -226.71039 4.22822 1.94878 -226.36265 435.68161
|
|
6860.0000 -232.10852 -227.23067 4.87786 1.93690 -226.60132 430.04459
|
|
6865.0000 -231.82339 -226.82056 5.00283 1.92145 -226.91153 420.84934
|
|
6870.0000 -231.82085 -227.67549 4.14536 1.90477 -227.24655 401.61840
|
|
6875.0000 -232.43304 -227.40236 5.03068 1.92924 -226.75518 421.82188
|
|
6880.0000 -231.65955 -226.75206 4.90749 1.91197 -227.10203 407.56230
|
|
6885.0000 -232.00408 -226.26162 5.74246 1.94218 -226.49526 426.64032
|
|
6890.0000 -231.08201 -225.85419 5.22782 1.97479 -225.84032 460.48973
|
|
6895.0000 -231.78337 -226.04534 5.73803 1.96428 -226.05136 451.42750
|
|
6900.0000 -231.11946 -226.71734 4.40212 1.92927 -226.75459 422.79544
|
|
6905.0000 -232.04912 -226.67296 5.37616 1.93985 -226.54203 428.45091
|
|
6910.0000 -231.80017 -226.29753 5.50264 1.93104 -226.71894 424.76214
|
|
6915.0000 -231.32867 -226.65939 4.66928 1.94082 -226.52257 431.40001
|
|
6920.0000 -231.89166 -226.40877 5.48289 1.94557 -226.42714 433.73906
|
|
6925.0000 -231.59342 -225.92633 5.66709 1.97750 -225.78585 457.24849
|
|
6930.0000 -232.11933 -226.49669 5.62264 1.94657 -226.40698 438.58585
|
|
6935.0000 -231.75993 -226.78470 4.97523 1.93766 -226.58592 429.88546
|
|
6940.0000 -231.94516 -227.19291 4.75225 1.93354 -226.66884 422.39353
|
|
6945.0000 -231.97787 -227.45255 4.52532 1.91758 -226.98929 411.31685
|
|
6950.0000 -232.10086 -226.83806 5.26280 1.91493 -227.04240 409.83622
|
|
6955.0000 -231.70124 -226.42937 5.27187 1.94712 -226.39592 434.79287
|
|
6960.0000 -231.20758 -226.13690 5.07068 1.94982 -226.34173 433.73397
|
|
6965.0000 -230.81511 -226.00839 4.80672 1.93053 -226.72909 423.33125
|
|
6970.0000 -231.74307 -226.46049 5.28258 1.95674 -226.20290 437.00813
|
|
6975.0000 -231.50748 -226.23962 5.26786 1.95870 -226.16344 444.63445
|
|
6980.0000 -231.38299 -226.45882 4.92417 1.93669 -226.60546 426.17955
|
|
6985.0000 -231.21046 -226.35408 4.85639 1.94286 -226.48149 435.46867
|
|
6990.0000 -231.49099 -226.42790 5.06309 1.94989 -226.34044 434.70425
|
|
6995.0000 -231.21379 -225.98642 5.22737 1.95296 -226.27868 439.37900
|
|
7000.0000 -230.40300 -224.61866 5.78433 1.97827 -225.77034 457.52642
|
|
FREEZING PROCESS: loop number 29 T-loop= 409.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 409.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42311 4.97294 0.40845
|
|
force_rgl> df(natom) -0.35664 -1.03946 -0.65773
|
|
7005.0000 -230.53948 -224.92487 5.61461 2.01342 -225.06453 484.66330
|
|
7010.0000 -231.10463 -226.30195 4.80268 1.97140 -225.90832 450.29709
|
|
7015.0000 -231.55144 -226.32814 5.22330 1.95014 -226.33542 437.34975
|
|
7020.0000 -231.96693 -227.30420 4.66273 1.94065 -226.52587 423.59471
|
|
7025.0000 -232.14663 -227.97987 4.16677 1.89725 -227.39757 396.22747
|
|
7030.0000 -232.44005 -227.67759 4.76246 1.87408 -227.86290 378.53005
|
|
7035.0000 -232.10747 -227.85251 4.25495 1.87901 -227.76377 382.91858
|
|
7040.0000 -232.36666 -227.80911 4.55755 1.87640 -227.81631 381.36894
|
|
7045.0000 -232.41008 -227.92574 4.48434 1.90722 -227.19737 406.86787
|
|
7050.0000 -231.97984 -226.96975 5.01009 1.87839 -227.77635 384.31049
|
|
7055.0000 -232.42691 -227.27934 5.14757 1.90064 -227.32944 400.47901
|
|
7060.0000 -232.25398 -227.13004 5.12395 1.93050 -226.72971 422.65469
|
|
7065.0000 -232.74125 -228.23595 4.50530 1.88372 -227.66922 387.06993
|
|
7070.0000 -232.22926 -227.39334 4.83592 1.87714 -227.80151 381.78743
|
|
7075.0000 -231.89427 -227.16728 4.72700 1.92669 -226.80635 419.79827
|
|
7080.0000 -232.19806 -227.77603 4.42203 1.87064 -227.93193 374.19964
|
|
7085.0000 -232.08611 -227.23408 4.85203 1.89657 -227.41117 400.69859
|
|
7090.0000 -232.14154 -227.66491 4.47663 1.91699 -227.00120 410.29833
|
|
7095.0000 -232.38878 -228.00103 4.38776 1.86812 -227.98264 374.60482
|
|
7100.0000 -232.08318 -227.70343 4.37975 1.88690 -227.60550 387.30603
|
|
7105.0000 -231.87121 -227.34087 4.53034 1.90937 -227.15414 410.53172
|
|
7110.0000 -231.97814 -228.13000 3.84815 1.87877 -227.76874 378.52324
|
|
7115.0000 -232.16254 -227.81474 4.34780 1.87003 -227.94425 375.26680
|
|
7120.0000 -231.87747 -227.73512 4.14235 1.88168 -227.71015 385.00924
|
|
7125.0000 -232.12444 -228.39155 3.73289 1.86466 -228.05205 368.99393
|
|
7130.0000 -232.36556 -227.78558 4.57998 1.87660 -227.81228 378.38663
|
|
7135.0000 -232.14791 -227.20644 4.94147 1.91523 -227.03653 411.36678
|
|
7140.0000 -230.98159 -226.69431 4.28727 1.91459 -227.04932 406.84928
|
|
7145.0000 -230.60696 -225.88889 4.71807 1.95329 -226.27207 438.90894
|
|
7150.0000 -230.72495 -226.18323 4.54172 1.96671 -226.00260 449.28314
|
|
7155.0000 -231.02447 -225.80300 5.22147 1.95384 -226.26113 439.96039
|
|
7160.0000 -231.05395 -226.44433 4.60962 1.96559 -226.02503 448.95793
|
|
7165.0000 -232.17307 -227.07642 5.09665 1.94447 -226.44915 436.13659
|
|
7170.0000 -232.30206 -227.66439 4.63767 1.91078 -227.12573 404.44559
|
|
7175.0000 -232.04943 -226.74448 5.30495 1.88992 -227.54482 392.03109
|
|
7180.0000 -231.48836 -226.38242 5.10594 1.94840 -226.37037 435.65320
|
|
7185.0000 -232.58845 -227.55016 5.03828 1.91241 -227.09309 412.53210
|
|
7190.0000 -232.17771 -227.47757 4.70014 1.90778 -227.18610 404.89010
|
|
7195.0000 -230.96311 -225.79550 5.16761 1.93500 -226.63934 427.16571
|
|
7200.0000 -230.72500 -226.54541 4.17959 1.93669 -226.60550 423.71186
|
|
7205.0000 -231.88524 -227.75424 4.13100 1.88611 -227.62121 388.36312
|
|
7210.0000 -231.45470 -226.79693 4.65777 1.89724 -227.39766 399.83027
|
|
7215.0000 -232.04608 -226.95374 5.09234 1.92994 -226.74097 420.07211
|
|
7220.0000 -231.87474 -227.19933 4.67541 1.90381 -227.26576 400.16032
|
|
7225.0000 -231.56988 -227.00714 4.56274 1.89631 -227.41641 394.27918
|
|
7230.0000 -232.01232 -226.91588 5.09644 1.92858 -226.76833 418.46475
|
|
7235.0000 -231.72645 -225.90438 5.82207 1.93130 -226.71371 419.65277
|
|
7240.0000 -232.31408 -226.99497 5.31910 1.92506 -226.83908 421.06183
|
|
7245.0000 -231.83356 -227.20613 4.62743 1.90047 -227.33293 397.44098
|
|
7250.0000 -231.48726 -227.30479 4.18247 1.90806 -227.18044 406.04587
|
|
FREEZING PROCESS: loop number 30 T-loop= 384.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 384.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.31504 1.20691 0.17539
|
|
force_rgl> df(natom) -0.75540 3.91535 0.02510
|
|
7255.0000 -232.57769 -227.60818 4.96951 1.88010 -227.74201 382.45363
|
|
7260.0000 -231.73886 -227.01926 4.71960 1.88315 -227.68076 385.24902
|
|
7265.0000 -232.43612 -227.56053 4.87559 1.88629 -227.61757 391.46310
|
|
7270.0000 -232.35488 -227.52253 4.83235 1.91652 -227.01061 414.70291
|
|
7275.0000 -231.75791 -227.70245 4.05546 1.89577 -227.42721 393.65471
|
|
7280.0000 -232.09010 -227.38636 4.70374 1.89498 -227.44311 393.00124
|
|
7285.0000 -231.77839 -227.34627 4.43212 1.89019 -227.53930 391.30290
|
|
7290.0000 -231.77712 -227.37057 4.40655 1.89596 -227.42348 395.15249
|
|
7295.0000 -232.14206 -227.65591 4.48615 1.86330 -228.07945 370.85220
|
|
7300.0000 -232.27883 -227.49327 4.78557 1.89884 -227.36557 399.37135
|
|
7305.0000 -232.51272 -227.67360 4.83913 1.88003 -227.74329 381.94553
|
|
7310.0000 -232.25375 -228.32716 3.92659 1.88032 -227.73751 383.54679
|
|
7315.0000 -232.18643 -227.35102 4.83541 1.88299 -227.68401 385.09216
|
|
7320.0000 -232.51052 -228.17287 4.33765 1.88101 -227.72364 383.74245
|
|
7325.0000 -232.49049 -227.61712 4.87338 1.87016 -227.94169 377.26880
|
|
7330.0000 -232.13151 -227.55812 4.57339 1.87023 -227.94025 377.20527
|
|
7335.0000 -232.81646 -228.80556 4.01091 1.87785 -227.78715 378.37519
|
|
7340.0000 -232.36172 -228.47821 3.88351 1.84304 -228.48635 354.90927
|
|
7345.0000 -231.97366 -227.97340 4.00026 1.88657 -227.61197 390.68952
|
|
7350.0000 -232.39139 -227.53626 4.85513 1.88813 -227.58077 389.97436
|
|
7355.0000 -232.47361 -228.03355 4.44006 1.87345 -227.87551 379.07897
|
|
7360.0000 -232.92105 -227.72047 5.20057 1.87745 -227.79511 381.99207
|
|
7365.0000 -232.72599 -227.78667 4.93932 1.87032 -227.93843 376.38030
|
|
7370.0000 -231.97546 -227.76431 4.21115 1.87119 -227.92097 374.18540
|
|
7375.0000 -232.63681 -227.97800 4.65882 1.87919 -227.76022 382.08947
|
|
7380.0000 -231.70481 -227.26496 4.43985 1.86650 -228.01512 376.11336
|
|
7385.0000 -231.61295 -226.95240 4.66056 1.92482 -226.84384 415.17843
|
|
7390.0000 -232.19707 -227.46826 4.72881 1.89430 -227.45678 390.85607
|
|
7395.0000 -232.96088 -228.64158 4.31930 1.87888 -227.76657 381.94085
|
|
7400.0000 -232.36701 -228.53062 3.83639 1.84290 -228.48904 352.34013
|
|
7405.0000 -232.45959 -228.31463 4.14497 1.84997 -228.34706 360.30034
|
|
7410.0000 -232.47445 -228.63960 3.83485 1.84615 -228.42376 354.50958
|
|
7415.0000 -232.44716 -228.19868 4.24848 1.87302 -227.88422 378.36942
|
|
7420.0000 -231.90750 -226.79382 5.11368 1.89418 -227.45913 391.07301
|
|
7425.0000 -231.24266 -226.26413 4.97853 1.94601 -226.41826 432.46931
|
|
7430.0000 -231.51417 -226.81237 4.70180 1.93990 -226.54095 427.28825
|
|
7435.0000 -232.09971 -227.60122 4.49849 1.88544 -227.63479 389.32245
|
|
7440.0000 -231.88714 -226.93395 4.95319 1.91064 -227.12870 407.21348
|
|
7445.0000 -232.22092 -227.70637 4.51455 1.89410 -227.46090 394.82994
|
|
7450.0000 -231.63056 -227.15375 4.47681 1.88996 -227.54394 391.94300
|
|
7455.0000 -232.74655 -229.00155 3.74500 1.86131 -228.11940 366.69499
|
|
7460.0000 -232.65752 -228.23799 4.41953 1.83737 -228.60015 349.39773
|
|
7465.0000 -232.54948 -228.60937 3.94011 1.86002 -228.14532 367.14174
|
|
7470.0000 -232.19336 -228.14034 4.05303 1.84638 -228.41921 356.54879
|
|
7475.0000 -232.66691 -228.48507 4.18184 1.86218 -228.10183 369.14141
|
|
7480.0000 -232.26554 -228.25139 4.01415 1.87420 -227.86042 376.24440
|
|
7485.0000 -232.29526 -228.29911 3.99614 1.87966 -227.75086 384.81117
|
|
7490.0000 -231.73390 -227.45237 4.28152 1.88019 -227.74009 384.57458
|
|
7495.0000 -232.00302 -227.17056 4.83246 1.90461 -227.24969 403.47724
|
|
7500.0000 -232.21176 -228.08425 4.12751 1.87722 -227.79989 380.07784
|
|
FREEZING PROCESS: loop number 31 T-loop= 359.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 359.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.06352 1.68506 1.51600
|
|
force_rgl> df(natom) -3.94114 0.95797 1.22465
|
|
7505.0000 -232.69913 -228.68383 4.01530 1.86224 -228.10066 367.46556
|
|
7510.0000 -232.28143 -228.46504 3.81638 1.85170 -228.31227 361.45105
|
|
7515.0000 -232.60930 -228.59516 4.01414 1.86572 -228.03079 373.83444
|
|
7520.0000 -232.39252 -228.51686 3.87566 1.83441 -228.65947 348.50801
|
|
7525.0000 -232.78697 -228.52918 4.25780 1.82271 -228.89454 336.41347
|
|
7530.0000 -232.95973 -228.69109 4.26864 1.84980 -228.35045 361.17467
|
|
7535.0000 -232.69230 -228.06999 4.62230 1.83451 -228.65763 346.14080
|
|
7540.0000 -232.31821 -228.35746 3.96075 1.85631 -228.21974 361.82401
|
|
7545.0000 -232.59530 -228.82837 3.76693 1.83603 -228.62695 349.54396
|
|
7550.0000 -232.69725 -228.61837 4.07888 1.83437 -228.66041 346.40545
|
|
7555.0000 -231.84226 -227.69807 4.14419 1.84297 -228.48770 358.19380
|
|
7560.0000 -231.83634 -227.51249 4.32385 1.87666 -227.81100 381.78821
|
|
7565.0000 -232.81103 -228.65527 4.15576 1.88162 -227.71135 386.79432
|
|
7570.0000 -232.59509 -228.75595 3.83914 1.82341 -228.88040 339.20213
|
|
7575.0000 -232.71646 -228.27795 4.43851 1.84145 -228.51814 353.34902
|
|
7580.0000 -232.36203 -228.46027 3.90176 1.84795 -228.38769 359.91068
|
|
7585.0000 -232.64876 -228.69513 3.95363 1.83528 -228.64217 353.64387
|
|
7590.0000 -232.09940 -227.31598 4.78342 1.86180 -228.10953 369.18835
|
|
7595.0000 -232.44472 -228.23900 4.20572 1.87270 -227.89065 376.87387
|
|
7600.0000 -232.60060 -228.25680 4.34380 1.86765 -227.99210 373.13233
|
|
7605.0000 -232.45729 -228.31010 4.14719 1.85502 -228.24567 366.80594
|
|
7610.0000 -232.22783 -227.79296 4.43487 1.86535 -228.03827 375.02862
|
|
7615.0000 -231.87319 -227.26564 4.60755 1.90868 -227.16803 405.27251
|
|
7620.0000 -232.47906 -227.99236 4.48671 1.87396 -227.86538 377.67130
|
|
7625.0000 -232.06649 -228.01076 4.05573 1.86423 -228.06065 371.31620
|
|
7630.0000 -233.05239 -229.14379 3.90861 1.83539 -228.63987 348.36964
|
|
7635.0000 -232.83441 -228.44482 4.38959 1.83193 -228.70941 346.45933
|
|
7640.0000 -233.46400 -228.70472 4.75928 1.83438 -228.66013 350.92374
|
|
7645.0000 -232.58357 -228.48967 4.09390 1.83147 -228.71854 346.43118
|
|
7650.0000 -232.43093 -228.10287 4.32806 1.84469 -228.45317 356.35431
|
|
7655.0000 -232.46089 -228.53494 3.92595 1.84412 -228.46448 352.31343
|
|
7660.0000 -232.81305 -228.39378 4.41926 1.85060 -228.33437 360.14108
|
|
7665.0000 -233.05106 -229.36930 3.68177 1.83645 -228.61861 350.05722
|
|
7670.0000 -231.95727 -228.00754 3.94973 1.83898 -228.56775 351.04965
|
|
7675.0000 -232.33085 -228.05954 4.27131 1.85907 -228.16427 363.99636
|
|
7680.0000 -232.98613 -227.96402 5.02211 1.85946 -228.15646 368.57662
|
|
7685.0000 -231.87052 -227.75879 4.11173 1.88200 -227.70391 383.64486
|
|
7690.0000 -232.11743 -228.18183 3.93560 1.86457 -228.05377 372.64880
|
|
7695.0000 -232.25435 -227.93324 4.32111 1.86661 -228.01281 374.48957
|
|
7700.0000 -232.20782 -227.48198 4.72584 1.87110 -227.92280 378.46773
|
|
7705.0000 -232.61869 -228.23713 4.38155 1.86705 -228.00398 372.48244
|
|
7710.0000 -232.36471 -228.89354 3.47117 1.84626 -228.42151 354.46160
|
|
7715.0000 -232.44322 -228.77135 3.67187 1.81441 -229.06129 331.81615
|
|
7720.0000 -232.83158 -229.18647 3.64511 1.81498 -229.04983 332.02209
|
|
7725.0000 -232.57798 -228.84694 3.73103 1.82134 -228.92195 338.15703
|
|
7730.0000 -232.05552 -228.37369 3.68184 1.83769 -228.59367 347.67379
|
|
7735.0000 -232.44757 -228.68670 3.76087 1.82860 -228.77615 342.62222
|
|
7740.0000 -233.55158 -229.18409 4.36749 1.82276 -228.89351 337.83604
|
|
7745.0000 -233.05446 -228.79146 4.26300 1.82052 -228.93848 337.06228
|
|
7750.0000 -232.57852 -228.32173 4.25680 1.82929 -228.76233 342.05435
|
|
FREEZING PROCESS: loop number 32 T-loop= 334.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 334.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.55653 0.77504 0.66358
|
|
force_rgl> df(natom) -0.39632 -1.55230 3.26649
|
|
7755.0000 -233.21567 -229.48698 3.72869 1.80833 -229.18340 326.10046
|
|
7760.0000 -232.94528 -229.69817 3.24710 1.79876 -229.37553 318.20906
|
|
7765.0000 -233.26864 -228.92638 4.34226 1.78757 -229.60032 312.46107
|
|
7770.0000 -232.51001 -228.45551 4.05450 1.82108 -228.92732 338.10836
|
|
7775.0000 -231.87856 -228.47278 3.40578 1.83996 -228.54815 353.05978
|
|
7780.0000 -233.46834 -230.01282 3.45552 1.80779 -229.19416 323.74448
|
|
7785.0000 -232.94581 -229.33757 3.60824 1.79571 -229.43683 315.68957
|
|
7790.0000 -233.21555 -229.25952 3.95603 1.81431 -229.06313 330.50391
|
|
7795.0000 -232.97283 -229.40740 3.56543 1.81352 -229.07911 330.89726
|
|
7800.0000 -233.28347 -229.87710 3.40637 1.78346 -229.68272 306.11943
|
|
7805.0000 -233.21178 -229.69625 3.51553 1.77274 -229.89813 297.87513
|
|
7810.0000 -233.52561 -229.62211 3.90350 1.77868 -229.77880 303.13465
|
|
7815.0000 -233.20233 -229.59383 3.60850 1.77794 -229.79356 302.92200
|
|
7820.0000 -233.07597 -229.52988 3.54608 1.79051 -229.54112 314.66613
|
|
7825.0000 -232.50766 -228.60784 3.89982 1.81069 -229.13588 329.72287
|
|
7830.0000 -233.13382 -229.42297 3.71085 1.80435 -229.26325 323.70840
|
|
7835.0000 -232.53915 -228.13762 4.40153 1.84156 -228.51590 352.47235
|
|
7840.0000 -233.03859 -228.65977 4.37882 1.83866 -228.57422 347.79565
|
|
7845.0000 -232.86386 -228.89222 3.97164 1.82040 -228.94086 334.67839
|
|
7850.0000 -232.49553 -228.04587 4.44966 1.82970 -228.75418 344.21839
|
|
7855.0000 -232.54710 -228.63611 3.91099 1.83646 -228.61844 347.98452
|
|
7860.0000 -233.17983 -229.11220 4.06764 1.81175 -229.11469 330.26280
|
|
7865.0000 -232.83119 -229.71223 3.11896 1.79728 -229.40534 316.20225
|
|
7870.0000 -233.37310 -230.05600 3.31709 1.78687 -229.61421 313.34345
|
|
7875.0000 -233.14441 -229.34520 3.79920 1.79499 -229.45115 320.13882
|
|
7880.0000 -232.28360 -228.06694 4.21665 1.81457 -229.05802 332.64573
|
|
7885.0000 -232.54758 -229.10215 3.44543 1.84338 -228.47941 352.78151
|
|
7890.0000 -232.75747 -229.11182 3.64565 1.80122 -229.32618 320.48130
|
|
7895.0000 -232.89150 -229.20069 3.69082 1.82276 -228.89355 339.38943
|
|
7900.0000 -232.91615 -229.97281 2.94333 1.79693 -229.41231 315.91330
|
|
7905.0000 -233.24685 -229.54758 3.69927 1.78187 -229.71471 306.82198
|
|
7910.0000 -233.35500 -229.81150 3.54351 1.79307 -229.48986 314.63363
|
|
7915.0000 -233.17879 -229.62200 3.55679 1.78615 -229.62873 307.67990
|
|
7920.0000 -232.99310 -229.14656 3.84654 1.80404 -229.26952 322.69289
|
|
7925.0000 -232.68270 -228.81722 3.86548 1.82867 -228.77486 342.84968
|
|
7930.0000 -232.99480 -228.92348 4.07132 1.83223 -228.70334 347.05338
|
|
7935.0000 -233.15234 -229.39227 3.76007 1.80594 -229.23136 325.43331
|
|
7940.0000 -232.80482 -228.73962 4.06520 1.80454 -229.25935 323.98493
|
|
7945.0000 -233.30616 -229.33454 3.97162 1.82133 -228.92234 335.55113
|
|
7950.0000 -233.06840 -229.23208 3.83632 1.79854 -229.37996 317.70645
|
|
7955.0000 -232.69568 -229.08707 3.60862 1.80473 -229.25569 324.41715
|
|
7960.0000 -233.08224 -229.49187 3.59038 1.81289 -229.09178 330.15169
|
|
7965.0000 -233.25211 -229.52816 3.72395 1.80532 -229.24372 325.47434
|
|
7970.0000 -232.46487 -228.82120 3.64366 1.79932 -229.36432 319.26530
|
|
7975.0000 -233.00446 -229.19636 3.80810 1.81142 -229.12119 329.97508
|
|
7980.0000 -233.31423 -229.52619 3.78805 1.80540 -229.24220 320.79242
|
|
7985.0000 -232.99914 -228.54461 4.45453 1.81118 -229.12610 333.71918
|
|
7990.0000 -231.92318 -228.00916 3.91403 1.83740 -228.59959 348.65742
|
|
7995.0000 -232.94700 -228.57719 4.36981 1.83332 -228.68143 348.01201
|
|
8000.0000 -232.96565 -229.04607 3.91958 1.83704 -228.60676 349.62495
|
|
FREEZING PROCESS: loop number 33 T-loop= 309.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 309.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.04776 3.47441 -0.18669
|
|
force_rgl> df(natom) -0.00757 -0.06966 -1.00587
|
|
8005.0000 -233.33231 -229.29067 4.04164 1.80530 -229.24409 323.87957
|
|
8010.0000 -232.80439 -229.06632 3.73807 1.82317 -228.88532 339.22219
|
|
8015.0000 -232.58606 -229.09953 3.48653 1.82215 -228.90584 336.67813
|
|
8020.0000 -232.99916 -229.22836 3.77080 1.81350 -229.07954 329.85157
|
|
8025.0000 -233.14624 -229.83516 3.31109 1.78573 -229.63715 307.03532
|
|
8030.0000 -233.79592 -230.10080 3.69512 1.76159 -230.12191 289.88463
|
|
8035.0000 -233.51356 -230.18382 3.32975 1.75178 -230.31909 279.56422
|
|
8040.0000 -232.79646 -229.40112 3.39534 1.77905 -229.77131 303.28001
|
|
8045.0000 -233.43039 -230.03444 3.39596 1.77812 -229.79003 301.81039
|
|
8050.0000 -233.24686 -229.65662 3.59024 1.79217 -229.50781 315.85559
|
|
8055.0000 -233.35196 -229.42342 3.92854 1.79417 -229.46765 313.50666
|
|
8060.0000 -233.36085 -230.27102 3.08983 1.77363 -229.88016 298.53903
|
|
8065.0000 -233.33566 -229.89948 3.43617 1.76312 -230.09136 291.31315
|
|
8070.0000 -233.07679 -229.56666 3.51013 1.78712 -229.60921 309.82745
|
|
8075.0000 -233.41756 -229.68245 3.73511 1.79444 -229.46227 315.32961
|
|
8080.0000 -233.25062 -229.63609 3.61453 1.77219 -229.90909 295.94476
|
|
8085.0000 -233.31208 -229.16359 4.14849 1.80102 -229.33015 320.66795
|
|
8090.0000 -233.27511 -229.53153 3.74358 1.79021 -229.54721 312.22516
|
|
8095.0000 -233.88646 -229.74633 4.14013 1.78686 -229.61446 309.25304
|
|
8100.0000 -233.11412 -229.39814 3.71598 1.78052 -229.74186 305.44953
|
|
8105.0000 -233.46275 -229.84737 3.61539 1.79022 -229.54701 311.55363
|
|
8110.0000 -233.11316 -229.41921 3.69396 1.78343 -229.68340 307.55311
|
|
8115.0000 -233.37339 -229.83505 3.53834 1.78499 -229.65215 306.84188
|
|
8120.0000 -233.29372 -229.69714 3.59658 1.78659 -229.61999 311.79155
|
|
8125.0000 -233.67729 -230.58859 3.08870 1.76783 -229.99675 294.56884
|
|
8130.0000 -233.01261 -229.44948 3.56313 1.76609 -230.03157 293.94575
|
|
8135.0000 -232.62979 -229.10387 3.52593 1.80481 -229.25407 324.09479
|
|
8140.0000 -233.24906 -229.94227 3.30679 1.81958 -228.95749 335.18878
|
|
8145.0000 -233.62145 -230.39222 3.22924 1.75933 -230.16737 287.47501
|
|
8150.0000 -233.28599 -230.10500 3.18099 1.75501 -230.25418 284.67683
|
|
8155.0000 -233.48781 -230.50431 2.98350 1.75440 -230.26648 282.86160
|
|
8160.0000 -233.64187 -229.66628 3.97559 1.77040 -229.94501 297.10384
|
|
8165.0000 -233.11010 -229.65219 3.45791 1.77644 -229.82377 298.54371
|
|
8170.0000 -232.99581 -229.36492 3.63089 1.78502 -229.65137 307.54293
|
|
8175.0000 -233.07653 -230.07406 3.00247 1.76988 -229.95552 296.09383
|
|
8180.0000 -233.33170 -229.70639 3.62531 1.78360 -229.68006 306.66758
|
|
8185.0000 -233.04702 -229.33813 3.70889 1.78424 -229.66705 306.96269
|
|
8190.0000 -232.94006 -229.25460 3.68546 1.80630 -229.22414 322.25719
|
|
8195.0000 -233.42096 -229.44223 3.97874 1.80830 -229.18400 326.75785
|
|
8200.0000 -233.12963 -229.28345 3.84618 1.79742 -229.40240 315.98204
|
|
8205.0000 -233.36032 -229.57976 3.78056 1.81167 -229.11617 331.79495
|
|
8210.0000 -233.27956 -229.41097 3.86858 1.77917 -229.76892 304.64218
|
|
8215.0000 -233.17788 -230.09593 3.08195 1.77832 -229.78604 301.55432
|
|
8220.0000 -233.78645 -230.94563 2.84082 1.75427 -230.26903 285.05230
|
|
8225.0000 -232.63567 -228.96260 3.67306 1.75916 -230.17075 285.93826
|
|
8230.0000 -233.30185 -229.82000 3.48185 1.79671 -229.41668 316.82871
|
|
8235.0000 -233.47601 -230.01871 3.45730 1.78655 -229.62065 310.18990
|
|
8240.0000 -233.64062 -230.68508 2.95554 1.75763 -230.20159 286.77350
|
|
8245.0000 -233.52667 -229.93208 3.59459 1.76026 -230.14867 288.30012
|
|
8250.0000 -233.04570 -230.10274 2.94296 1.77477 -229.85740 298.65247
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 15 [min], 21.7202082 [s].
|
|
main_MD> Deallocating global variables
|