1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_49.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 49 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1700
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main_MD> Size of nv and nvoiz: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 49
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -1.5714054104310173E-002 -0.13709979307510806 -0.10830523334536296 initial drift of cluster / NP1 for coalescence
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init> 0.38562895550869536 0.35618777860045037 0.32103594411574510 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6645915511100535E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.63498 -2.20984 -1.93192
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force_rgl> df(natom) 2.09980 -0.94957 -3.39597
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preparo> THERMALIZATION PROCESS AT 1164.2479837423271
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -103.92682214960216 7.8221699405997613 -111.74899209020192 6.5081616950338748E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 34
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FREEZING PROCESS: loop number 1 T-loop= 1140.0000000000000
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main_MD> interactions number 1 at Temperature= 1140.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.68301 1.06180 0.38189
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force_rgl> df(natom) 0.94732 -4.27920 -2.46412
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5.0000 -114.57389 -105.56932 9.00457 2.96511 -104.84564 1242.77320
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10.0000 -112.70502 -105.35323 7.35179 2.97994 -104.64707 1292.06771
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15.0000 -112.84124 -106.07553 6.76571 2.82379 -106.73799 1132.91332
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20.0000 -114.61119 -108.04739 6.56380 2.76918 -107.46926 1127.03396
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25.0000 -113.41413 -105.64010 7.77403 2.85261 -106.35205 1151.85580
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30.0000 -114.59996 -107.14897 7.45099 2.86091 -106.24099 1153.69387
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35.0000 -114.40686 -107.93157 6.47529 2.78065 -107.31563 1119.28806
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40.0000 -115.15645 -109.35514 5.80131 2.65752 -108.96440 1020.38321
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45.0000 -115.66685 -109.52006 6.14678 2.60616 -109.65219 967.58249
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50.0000 -114.29713 -107.45329 6.84383 2.74874 -107.74300 1079.41824
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55.0000 -112.96055 -107.50249 5.45806 2.75336 -107.68107 1057.55455
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60.0000 -114.61849 -107.06843 7.55006 2.81115 -106.90723 1087.15915
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65.0000 -115.69666 -108.06448 7.63218 2.76672 -107.50218 1092.99137
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70.0000 -114.85644 -109.65739 5.19905 2.62948 -109.33992 1006.93005
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75.0000 -113.27899 -106.69841 6.58058 2.74222 -107.83023 1054.90223
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80.0000 -112.79454 -105.23446 7.56008 2.81531 -106.85150 1160.57146
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85.0000 -111.84247 -105.30412 6.53835 2.89723 -105.75464 1218.79127
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90.0000 -114.50269 -107.70688 6.79580 2.80504 -106.98909 1114.39657
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95.0000 -113.71634 -106.58206 7.13428 2.78740 -107.22529 1109.35561
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100.0000 -115.19174 -106.34148 8.85027 2.80744 -106.95691 1128.81705
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105.0000 -113.38435 -104.22712 9.15723 2.91339 -105.53822 1223.66252
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110.0000 -114.27824 -107.65185 6.62640 2.83462 -106.59299 1135.78587
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115.0000 -113.87912 -107.68485 6.19427 2.79288 -107.15195 1120.32120
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120.0000 -113.32224 -107.47975 5.84248 2.75495 -107.65978 1073.74222
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125.0000 -113.14696 -105.79991 7.34705 2.85100 -106.37366 1160.52619
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130.0000 -112.83098 -105.30160 7.52938 2.89930 -105.72693 1212.40965
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135.0000 -112.47350 -104.86357 7.60993 2.89922 -105.72792 1191.77175
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140.0000 -113.52431 -105.52103 8.00328 2.96988 -104.78183 1264.56626
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145.0000 -113.74183 -106.82553 6.91629 2.92554 -105.37554 1233.80605
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150.0000 -115.47381 -109.79552 5.67830 2.72947 -108.00093 1063.35706
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155.0000 -113.59712 -106.83353 6.76358 2.71687 -108.16974 1070.13149
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160.0000 -111.48882 -104.38584 7.10299 2.89910 -105.72959 1187.53057
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165.0000 -113.45206 -105.76786 7.68420 2.95303 -105.00742 1259.62711
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170.0000 -114.84890 -108.44755 6.40135 2.84933 -106.39604 1144.91942
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175.0000 -112.83838 -106.15309 6.68529 2.82617 -106.70608 1124.36644
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180.0000 -112.40231 -105.70810 6.69421 2.85679 -106.29614 1188.44129
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185.0000 -114.76698 -107.58444 7.18253 2.84016 -106.51883 1151.77338
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190.0000 -114.53814 -108.85876 5.67938 2.73497 -107.92730 1061.70919
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195.0000 -113.86654 -108.11575 5.75079 2.63385 -109.28133 956.88992
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200.0000 -115.68706 -109.64180 6.04527 2.66254 -108.89716 1004.33741
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205.0000 -114.74520 -107.37330 7.37190 2.76152 -107.57187 1075.50972
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210.0000 -114.84593 -108.32831 6.51762 2.70686 -108.30369 1056.68720
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215.0000 -113.02299 -105.88162 7.14136 2.75513 -107.65743 1105.84645
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220.0000 -112.91103 -104.21826 8.69277 2.94558 -105.10709 1204.25931
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225.0000 -111.41417 -104.39032 7.02385 2.97966 -104.65082 1169.11541
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230.0000 -112.68187 -106.96816 5.71372 2.94772 -105.07851 1235.33622
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235.0000 -112.17904 -105.41719 6.76185 2.86478 -106.18906 1182.28241
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240.0000 -112.56476 -105.00585 7.55891 2.94788 -105.07640 1226.97270
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245.0000 -112.97200 -105.72373 7.24827 2.91537 -105.51165 1205.58289
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250.0000 -113.18026 -104.96329 8.21697 2.92483 -105.38507 1205.23747
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FREEZING PROCESS: loop number 2 T-loop= 1115.0000000000000
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main_MD> interactions number 2 at Temperature= 1115.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.54279 -0.42432 -0.37522
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force_rgl> df(natom) 3.46234 1.16094 -3.05270
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255.0000 -114.83573 -105.71021 9.12552 2.90529 -105.64670 1243.25636
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260.0000 -114.75488 -106.93165 7.82323 2.88698 -105.89178 1156.30380
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265.0000 -113.89995 -105.06304 8.83690 2.83806 -106.54690 1181.45708
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270.0000 -116.03594 -108.88457 7.15137 2.79558 -107.11578 1172.40086
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275.0000 -116.23134 -109.23964 6.99170 2.68844 -108.55044 1047.18751
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280.0000 -116.58517 -109.61664 6.96853 2.60647 -109.64803 972.11789
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285.0000 -115.00721 -108.40734 6.59987 2.72402 -108.07401 1075.73177
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290.0000 -115.59186 -108.21201 7.37986 2.69815 -108.42043 1103.39475
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295.0000 -115.22564 -108.13471 7.09094 2.62376 -109.41653 967.75518
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300.0000 -113.72119 -107.54863 6.17256 2.73209 -107.96591 1099.81378
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305.0000 -115.58315 -108.57785 7.00530 2.73160 -107.97247 1082.95830
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310.0000 -114.01135 -106.39176 7.61959 2.74356 -107.81237 1119.68574
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315.0000 -115.90020 -108.75734 7.14285 2.78804 -107.21669 1113.60894
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320.0000 -115.51077 -108.84944 6.66133 2.65113 -109.04994 995.99243
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325.0000 -114.60986 -107.42542 7.18444 2.85415 -106.33149 1165.09638
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330.0000 -114.90863 -108.61453 6.29410 2.69430 -108.47194 1026.87911
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335.0000 -115.25709 -108.35033 6.90677 2.74543 -107.78725 1065.58994
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340.0000 -116.03101 -109.12714 6.90387 2.68737 -108.56470 1057.13123
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345.0000 -112.79931 -106.86321 5.93610 2.78149 -107.30442 1127.27722
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350.0000 -114.49291 -107.43065 7.06226 2.79930 -107.06587 1098.83626
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355.0000 -112.89717 -105.63377 7.26339 2.85016 -106.38494 1107.94705
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360.0000 -113.70794 -106.59609 7.11185 2.84435 -106.46268 1147.47197
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365.0000 -115.27134 -107.49133 7.78000 2.76233 -107.56100 1091.59250
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370.0000 -113.38667 -106.54087 6.84580 2.80594 -106.97696 1108.44756
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375.0000 -111.26341 -104.59906 6.66435 2.80705 -106.96213 1083.09147
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380.0000 -112.88700 -104.63209 8.25491 2.98399 -104.59282 1250.11689
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385.0000 -113.43998 -106.21021 7.22977 2.88981 -105.85395 1175.33660
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390.0000 -115.75494 -107.40520 8.34974 2.88702 -105.89128 1163.50745
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395.0000 -112.42455 -105.50350 6.92105 2.84156 -106.50002 1111.31269
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400.0000 -112.23704 -105.93756 6.29948 2.86131 -106.23561 1154.89020
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405.0000 -112.73520 -107.64054 5.09466 2.77092 -107.44599 1081.50454
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410.0000 -113.46253 -106.08530 7.37722 2.77001 -107.45816 1076.33564
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415.0000 -113.37960 -105.82213 7.55746 2.86848 -106.13953 1136.55833
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420.0000 -112.17057 -106.14356 6.02700 2.80547 -106.98327 1109.13275
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425.0000 -114.29153 -108.03565 6.25588 2.81833 -106.81112 1118.97112
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430.0000 -115.08595 -107.89528 7.19067 2.66761 -108.82934 1049.27774
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435.0000 -112.72993 -106.17426 6.55568 2.84530 -106.44998 1208.72795
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440.0000 -114.77824 -107.04558 7.73266 2.82108 -106.77424 1152.93584
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445.0000 -113.91515 -107.38358 6.53157 2.72879 -108.01008 1024.46345
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450.0000 -112.68192 -106.42204 6.25988 2.82812 -106.67999 1122.29465
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455.0000 -114.37910 -107.75506 6.62403 2.82189 -106.76341 1123.64389
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460.0000 -114.18524 -109.03293 5.15230 2.72696 -108.03460 1048.64274
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465.0000 -113.56469 -106.75432 6.81037 2.70765 -108.29320 1053.91463
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470.0000 -112.99859 -105.60361 7.39499 2.83745 -106.55510 1174.04130
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475.0000 -113.28808 -107.19393 6.09415 2.88999 -105.85153 1214.74400
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480.0000 -114.85897 -108.61715 6.24182 2.74238 -107.82814 1083.83666
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485.0000 -114.87406 -108.21773 6.65633 2.69632 -108.44491 1029.44028
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490.0000 -115.11349 -108.20391 6.90958 2.75075 -107.71608 1096.67342
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495.0000 -114.39938 -107.22309 7.17629 2.80788 -106.95110 1132.90069
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500.0000 -114.64647 -105.28714 9.35934 2.84463 -106.45899 1125.81326
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FREEZING PROCESS: loop number 3 T-loop= 1090.0000000000000
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main_MD> interactions number 3 at Temperature= 1090.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.23064 -0.48770 -0.28994
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force_rgl> df(natom) -0.53947 -1.18456 -4.54479
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505.0000 -112.89867 -106.00037 6.89830 2.87922 -105.99580 1172.08162
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510.0000 -112.82494 -105.05262 7.77232 2.92447 -105.38984 1198.26483
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515.0000 -114.27808 -107.32502 6.95307 2.80082 -107.04560 1078.64584
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520.0000 -111.13042 -104.65787 6.47255 2.92938 -105.32412 1198.07972
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525.0000 -113.07124 -105.50178 7.56946 2.94661 -105.09341 1184.65902
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530.0000 -115.46205 -108.18890 7.27316 2.83364 -106.60609 1140.13891
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535.0000 -114.42893 -107.64827 6.78065 2.72988 -107.99545 1083.48269
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540.0000 -113.49060 -105.92386 7.56674 2.85339 -106.34166 1168.07248
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545.0000 -113.17565 -104.86627 8.30939 2.93662 -105.22718 1214.62271
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550.0000 -113.84590 -106.31446 7.53144 2.91434 -105.52549 1139.17565
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555.0000 -114.11576 -108.27924 5.83652 2.78782 -107.21971 1123.40910
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|
560.0000 -112.98409 -106.80338 6.18072 2.79858 -107.07553 1067.96961
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|
565.0000 -114.29810 -107.06233 7.23577 2.88435 -105.92712 1189.37530
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|
570.0000 -114.17294 -107.63286 6.54009 2.79906 -107.06911 1106.42672
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|
575.0000 -115.17004 -108.16132 7.00873 2.73691 -107.90134 1065.36990
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580.0000 -113.69722 -105.62518 8.07204 2.77849 -107.34456 1117.48129
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|
585.0000 -113.28945 -105.74020 7.54925 2.85962 -106.25824 1170.33811
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|
590.0000 -114.41593 -108.17175 6.24419 2.84628 -106.43682 1148.63436
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|
595.0000 -113.38037 -105.74528 7.63509 2.82085 -106.77730 1152.95976
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|
600.0000 -112.56629 -106.52667 6.03962 2.89660 -105.76296 1185.87768
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|
605.0000 -116.02069 -108.93382 7.08687 2.70998 -108.26190 1031.44190
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|
610.0000 -115.87693 -110.47732 5.39961 2.57541 -110.06393 969.52238
|
|
615.0000 -115.39827 -109.10330 6.29497 2.59826 -109.75800 951.22498
|
|
620.0000 -115.20189 -106.36927 8.83262 2.77899 -107.33791 1099.30256
|
|
625.0000 -115.03781 -108.13249 6.90532 2.71863 -108.14617 1019.33170
|
|
630.0000 -114.14928 -106.58274 7.56654 2.74379 -107.80927 1085.86321
|
|
635.0000 -113.77706 -106.80716 6.96990 2.83141 -106.63595 1106.95135
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|
640.0000 -113.65134 -106.09596 7.55538 2.77149 -107.43828 1103.95203
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|
645.0000 -115.77859 -108.41288 7.36571 2.75479 -107.66191 1105.83692
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|
650.0000 -115.57934 -108.36346 7.21588 2.66536 -108.85945 1010.33808
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|
655.0000 -113.69056 -107.11627 6.57429 2.77189 -107.43301 1119.24789
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|
660.0000 -113.83978 -106.37188 7.46790 2.87846 -106.00594 1165.39121
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|
665.0000 -114.00015 -106.66961 7.33054 2.84943 -106.39471 1171.40601
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|
670.0000 -113.30882 -107.50733 5.80149 2.82950 -106.66150 1138.32378
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|
675.0000 -116.54397 -109.89644 6.64753 2.62719 -109.37052 971.55644
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|
680.0000 -114.51764 -108.47179 6.04585 2.58182 -109.97809 935.02364
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|
685.0000 -113.68673 -107.09338 6.59335 2.67211 -108.76912 1016.53746
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|
690.0000 -115.69974 -108.21898 7.48076 2.81790 -106.81686 1134.44400
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|
695.0000 -115.04969 -106.16242 8.88727 2.80468 -106.99390 1143.17215
|
|
700.0000 -114.56410 -107.48708 7.07702 2.80919 -106.93343 1119.95646
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|
705.0000 -114.51188 -107.33484 7.17705 2.77574 -107.38142 1088.28062
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|
710.0000 -113.80091 -106.33335 7.46757 2.76904 -107.47109 1085.48362
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|
715.0000 -113.89927 -107.21299 6.68628 2.75368 -107.67680 1111.95024
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|
720.0000 -114.07710 -107.58670 6.49039 2.72250 -108.09428 1062.78655
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|
725.0000 -115.13316 -107.87631 7.25685 2.69639 -108.44395 1014.80549
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|
730.0000 -115.68164 -107.92065 7.76099 2.81486 -106.85759 1135.58571
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|
735.0000 -111.62527 -105.90985 5.71542 2.84027 -106.51727 1134.24996
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740.0000 -114.43004 -106.82727 7.60276 2.89852 -105.73731 1159.53362
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|
745.0000 -114.15871 -107.60112 6.55759 2.75980 -107.59482 1046.22959
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750.0000 -114.09719 -105.67054 8.42665 2.85152 -106.36668 1151.24391
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FREEZING PROCESS: loop number 4 T-loop= 1065.0000000000000
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main_MD> interactions number 4 at Temperature= 1065.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 5.91840 -0.26452 1.75899
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|
force_rgl> df(natom) -2.05498 0.25045 -1.66160
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|
755.0000 -115.19833 -109.37852 5.81980 2.79057 -107.18285 1073.90089
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|
760.0000 -116.87140 -110.29357 6.57783 2.60977 -109.60385 964.23724
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|
765.0000 -115.86300 -109.47764 6.38536 2.60412 -109.67949 1000.14845
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|
770.0000 -115.77010 -109.79712 5.97298 2.62173 -109.44372 1003.02530
|
|
775.0000 -114.92359 -107.20587 7.71772 2.68298 -108.62350 1016.85142
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|
780.0000 -114.52360 -108.09097 6.43263 2.74293 -107.82071 1102.59564
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|
785.0000 -114.88777 -108.63191 6.25585 2.68590 -108.58438 1041.61131
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|
790.0000 -114.41665 -107.56193 6.85472 2.70065 -108.38694 973.51969
|
|
795.0000 -114.63164 -107.51219 7.11945 2.76453 -107.53150 1049.51266
|
|
800.0000 -115.13883 -107.74686 7.39197 2.79598 -107.11035 1149.65707
|
|
805.0000 -116.09089 -110.59772 5.49317 2.64520 -109.12938 973.79099
|
|
810.0000 -115.99611 -109.17080 6.82531 2.54425 -110.48117 883.96789
|
|
815.0000 -113.66871 -106.51127 7.15744 2.72617 -108.04522 1066.12754
|
|
820.0000 -114.27049 -106.88424 7.38625 2.79012 -107.18890 1105.95113
|
|
825.0000 -115.65935 -108.66715 6.99221 2.74923 -107.73642 1114.07210
|
|
830.0000 -115.30345 -109.20253 6.10092 2.64432 -109.14124 1028.73162
|
|
835.0000 -115.89059 -109.86265 6.02794 2.62049 -109.46025 1006.99419
|
|
840.0000 -115.13562 -109.46419 5.67142 2.52080 -110.79523 920.38370
|
|
845.0000 -115.29948 -107.61720 7.68228 2.67849 -108.68362 1064.71266
|
|
850.0000 -115.65424 -110.17009 5.48415 2.72524 -108.05767 1060.94168
|
|
855.0000 -115.18378 -108.87774 6.30605 2.56230 -110.23951 898.16540
|
|
860.0000 -113.64847 -106.78645 6.86203 2.70767 -108.29283 1013.96734
|
|
865.0000 -114.09660 -107.26122 6.83537 2.78864 -107.20861 1112.25435
|
|
870.0000 -113.35990 -107.09267 6.26723 2.87777 -106.01517 1132.48455
|
|
875.0000 -114.88540 -108.90406 5.98134 2.75310 -107.68458 1100.87627
|
|
880.0000 -114.23360 -107.19248 7.04113 2.78040 -107.31904 1113.96243
|
|
885.0000 -115.48602 -109.15456 6.33147 2.73476 -107.93016 1055.06688
|
|
890.0000 -116.94491 -110.53331 6.41160 2.58313 -109.96060 985.22336
|
|
895.0000 -115.09034 -108.72650 6.36384 2.63196 -109.30670 1017.33550
|
|
900.0000 -113.67735 -107.52931 6.14804 2.75108 -107.71165 1081.02694
|
|
905.0000 -116.66251 -110.01272 6.64979 2.72307 -108.08672 1061.10021
|
|
910.0000 -114.82875 -108.00994 6.81881 2.67187 -108.77226 1022.95847
|
|
915.0000 -112.48197 -105.01092 7.47105 2.84783 -106.41607 1140.54716
|
|
920.0000 -114.42759 -108.83436 5.59324 2.76783 -107.48731 1091.18252
|
|
925.0000 -114.26992 -107.39463 6.87529 2.70826 -108.28506 1062.68861
|
|
930.0000 -113.83576 -106.67060 7.16516 2.79001 -107.19031 1155.51448
|
|
935.0000 -114.28761 -107.63243 6.65518 2.80101 -107.04306 1140.52429
|
|
940.0000 -115.33094 -107.24805 8.08289 2.71022 -108.25876 1027.31523
|
|
945.0000 -112.64299 -105.36391 7.27909 2.83480 -106.59058 1124.95053
|
|
950.0000 -113.18002 -106.31773 6.86229 2.95858 -104.93313 1237.97885
|
|
955.0000 -113.37890 -107.76531 5.61359 2.77589 -107.37944 1076.98918
|
|
960.0000 -115.85230 -109.02159 6.83072 2.66210 -108.90315 993.88457
|
|
965.0000 -114.71705 -109.24285 5.47420 2.64729 -109.10136 994.25647
|
|
970.0000 -116.35309 -109.91973 6.43336 2.63131 -109.31533 972.42846
|
|
975.0000 -117.01365 -110.44366 6.56999 2.61871 -109.48418 960.49427
|
|
980.0000 -116.29220 -110.66329 5.62891 2.47412 -111.42028 905.62888
|
|
985.0000 -115.41234 -109.59657 5.81578 2.57431 -110.07859 958.04729
|
|
990.0000 -115.66737 -108.66339 7.00398 2.61255 -109.56667 1006.00542
|
|
995.0000 -116.14882 -108.52770 7.62112 2.69713 -108.43400 1064.95483
|
|
1000.0000 -114.65519 -108.52956 6.12563 2.71379 -108.21099 1047.65935
|
|
FREEZING PROCESS: loop number 5 T-loop= 1040.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1040.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.69438 -3.20465 -0.15998
|
|
force_rgl> df(natom) -0.98931 0.94323 1.44659
|
|
1005.0000 -116.33961 -110.06335 6.27626 2.69024 -108.52631 1050.77095
|
|
1010.0000 -114.93909 -108.57260 6.36649 2.61104 -109.58678 984.21139
|
|
1015.0000 -113.41611 -107.27599 6.14012 2.73794 -107.88761 1036.96168
|
|
1020.0000 -115.35386 -106.54784 8.80602 2.78806 -107.21641 1080.24834
|
|
1025.0000 -113.27526 -105.87907 7.39618 2.85360 -106.33887 1164.07774
|
|
1030.0000 -113.33018 -107.30744 6.02274 2.85925 -106.26310 1122.76283
|
|
1035.0000 -114.70387 -107.82961 6.87426 2.76452 -107.53170 1123.83644
|
|
1040.0000 -115.64517 -109.08289 6.56228 2.61739 -109.50177 1006.14115
|
|
1045.0000 -114.09423 -107.09737 6.99686 2.70650 -108.30854 1044.24992
|
|
1050.0000 -116.52488 -107.70875 8.81614 2.82236 -106.75715 1112.79614
|
|
1055.0000 -114.92898 -109.47406 5.45492 2.67664 -108.70838 1017.77770
|
|
1060.0000 -114.91397 -109.16895 5.74502 2.63298 -109.29304 955.65544
|
|
1065.0000 -115.07068 -108.33470 6.73598 2.75377 -107.67555 1109.20771
|
|
1070.0000 -115.70155 -108.89100 6.81055 2.69690 -108.43709 1039.76743
|
|
1075.0000 -116.17163 -109.31221 6.85942 2.64155 -109.17828 1022.40112
|
|
1080.0000 -116.20969 -111.33109 4.87860 2.56562 -110.19500 937.31991
|
|
1085.0000 -116.23305 -110.48698 5.74607 2.53324 -110.62855 932.39952
|
|
1090.0000 -116.35743 -109.91615 6.44128 2.58008 -110.00141 969.61630
|
|
1095.0000 -116.40084 -108.77226 7.62858 2.67812 -108.68855 1021.73420
|
|
1100.0000 -115.49962 -109.61934 5.88027 2.62158 -109.44574 987.88179
|
|
1105.0000 -113.80195 -108.12085 5.68110 2.63737 -109.23428 1005.13012
|
|
1110.0000 -117.18426 -109.61673 7.56753 2.66269 -108.89524 986.15815
|
|
1115.0000 -113.43446 -106.51316 6.92130 2.74286 -107.82163 1111.39395
|
|
1120.0000 -114.81807 -107.80024 7.01783 2.81307 -106.88151 1135.20293
|
|
1125.0000 -113.37367 -106.82051 6.55315 2.75635 -107.64099 1080.17853
|
|
1130.0000 -114.59934 -109.50859 5.09074 2.68494 -108.59730 1011.14063
|
|
1135.0000 -113.99350 -107.71266 6.28084 2.70500 -108.32868 1068.84456
|
|
1140.0000 -114.72783 -107.98793 6.73990 2.75124 -107.70950 1034.13840
|
|
1145.0000 -113.37070 -107.98199 5.38871 2.70448 -108.33559 1046.66262
|
|
1150.0000 -114.88014 -107.59561 7.28453 2.77853 -107.34408 1105.82871
|
|
1155.0000 -114.78071 -109.06832 5.71239 2.67377 -108.74679 1021.01003
|
|
1160.0000 -113.64802 -107.04460 6.60342 2.73719 -107.89756 1018.15065
|
|
1165.0000 -115.31170 -109.43788 5.87381 2.75131 -107.70849 1095.10557
|
|
1170.0000 -115.91420 -109.08433 6.82988 2.65834 -108.95343 995.83974
|
|
1175.0000 -115.16705 -109.21326 5.95379 2.71794 -108.15541 1049.42361
|
|
1180.0000 -116.12409 -110.31405 5.81003 2.61206 -109.57312 982.17130
|
|
1185.0000 -116.97217 -111.11280 5.85937 2.61866 -109.48481 998.08710
|
|
1190.0000 -115.35584 -108.63419 6.72165 2.57968 -110.00675 973.23651
|
|
1195.0000 -116.24315 -110.22612 6.01704 2.58574 -109.92564 959.48729
|
|
1200.0000 -115.94002 -110.79339 5.14663 2.50452 -111.01319 948.78370
|
|
1205.0000 -116.78723 -110.98960 5.79763 2.45871 -111.62661 888.72204
|
|
1210.0000 -114.82381 -109.21889 5.60492 2.56938 -110.14473 968.12457
|
|
1215.0000 -115.46011 -109.33432 6.12579 2.59410 -109.81367 976.24171
|
|
1220.0000 -115.88518 -108.73820 7.14698 2.67279 -108.75995 1021.03916
|
|
1225.0000 -115.09386 -107.25108 7.84278 2.72444 -108.06836 1033.14450
|
|
1230.0000 -113.48436 -106.77819 6.70618 2.74905 -107.73884 1112.42198
|
|
1235.0000 -114.17701 -105.91958 8.25743 2.81893 -106.80300 1131.53071
|
|
1240.0000 -112.02851 -107.00195 5.02656 2.87422 -106.06274 1179.70044
|
|
1245.0000 -113.28858 -107.09030 6.19827 2.80117 -107.04082 1048.38311
|
|
1250.0000 -114.59602 -108.44925 6.14677 2.75463 -107.66414 1081.43439
|
|
FREEZING PROCESS: loop number 6 T-loop= 1015.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1015.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98620 1.63793 -3.80138
|
|
force_rgl> df(natom) 0.32844 -0.26255 1.97874
|
|
1255.0000 -116.02350 -109.97489 6.04861 2.66802 -108.82380 976.91600
|
|
1260.0000 -114.40803 -108.71233 5.69570 2.64031 -109.19489 1010.82890
|
|
1265.0000 -114.57780 -107.38148 7.19632 2.71085 -108.25035 1047.31321
|
|
1270.0000 -115.27837 -109.37974 5.89863 2.69361 -108.48115 1071.49870
|
|
1275.0000 -114.71260 -109.11234 5.60026 2.64934 -109.07390 1004.54171
|
|
1280.0000 -116.02735 -109.35100 6.67635 2.64484 -109.13423 995.81848
|
|
1285.0000 -113.93528 -108.87269 5.06259 2.63643 -109.24684 979.37862
|
|
1290.0000 -115.55480 -108.43761 7.11720 2.65133 -109.04729 991.93962
|
|
1295.0000 -115.29342 -109.76740 5.52602 2.63534 -109.26144 975.00715
|
|
1300.0000 -114.82195 -108.51558 6.30637 2.70031 -108.39143 1044.65986
|
|
1305.0000 -115.40656 -109.48976 5.91680 2.63812 -109.22421 1009.13056
|
|
1310.0000 -116.53936 -110.89966 5.63969 2.59702 -109.77456 951.35120
|
|
1315.0000 -115.99297 -110.29992 5.69305 2.52851 -110.69193 910.59542
|
|
1320.0000 -117.20374 -110.25364 6.95010 2.58128 -109.98531 913.48499
|
|
1325.0000 -115.11884 -109.46082 5.65802 2.54788 -110.43251 894.98779
|
|
1330.0000 -115.07802 -107.94516 7.13286 2.64501 -109.13195 988.06534
|
|
1335.0000 -113.93620 -106.72193 7.21427 2.77071 -107.44882 1124.64011
|
|
1340.0000 -114.25492 -106.45175 7.80317 2.81954 -106.79496 1133.44504
|
|
1345.0000 -114.75559 -108.22981 6.52578 2.72317 -108.08537 1079.49350
|
|
1350.0000 -114.45788 -107.72095 6.73693 2.69538 -108.45744 1030.06439
|
|
1355.0000 -115.32450 -107.16043 8.16407 2.72411 -108.07276 1075.19387
|
|
1360.0000 -115.36404 -108.62469 6.73934 2.65636 -108.97997 1008.84253
|
|
1365.0000 -116.04342 -110.20908 5.83434 2.60251 -109.70100 961.48979
|
|
1370.0000 -114.47697 -108.35498 6.12199 2.62375 -109.41664 989.99345
|
|
1375.0000 -115.02913 -108.25456 6.77457 2.72295 -108.08824 1051.50018
|
|
1380.0000 -113.88589 -107.80694 6.07895 2.70858 -108.28069 1062.42841
|
|
1385.0000 -115.02479 -108.16347 6.86132 2.73208 -107.96605 1047.43513
|
|
1390.0000 -114.77060 -107.80539 6.96520 2.71305 -108.22087 1051.31108
|
|
1395.0000 -115.27187 -106.30881 8.96306 2.76809 -107.48378 1132.95731
|
|
1400.0000 -115.20340 -108.73411 6.46929 2.75007 -107.72509 1080.35668
|
|
1405.0000 -115.21718 -108.89418 6.32300 2.66790 -108.82540 1024.66084
|
|
1410.0000 -114.23781 -108.57897 5.65884 2.66541 -108.85879 1036.32380
|
|
1415.0000 -115.64223 -108.68172 6.96051 2.72441 -108.06878 1025.62644
|
|
1420.0000 -114.68483 -109.93861 4.74622 2.62323 -109.42355 985.10235
|
|
1425.0000 -115.74810 -109.71683 6.03127 2.60339 -109.68922 945.43968
|
|
1430.0000 -115.14575 -108.93363 6.21213 2.61904 -109.47973 990.90274
|
|
1435.0000 -116.25849 -110.38749 5.87100 2.60391 -109.68224 963.83363
|
|
1440.0000 -115.59105 -109.56591 6.02515 2.60830 -109.62346 961.37172
|
|
1445.0000 -116.89904 -111.36349 5.53555 2.59711 -109.77330 991.17878
|
|
1450.0000 -116.04311 -109.21248 6.83064 2.61850 -109.48691 1010.08271
|
|
1455.0000 -114.01225 -109.34875 4.66350 2.66361 -108.88285 977.22736
|
|
1460.0000 -114.57240 -108.54922 6.02318 2.66483 -108.86661 984.35256
|
|
1465.0000 -114.37736 -108.00543 6.37193 2.73657 -107.90594 1063.03862
|
|
1470.0000 -115.35557 -109.19986 6.15571 2.65930 -108.94053 980.11787
|
|
1475.0000 -115.14696 -108.33372 6.81324 2.65041 -109.05968 972.43141
|
|
1480.0000 -115.64311 -108.78549 6.85762 2.67080 -108.78664 1000.20701
|
|
1485.0000 -116.30123 -109.76981 6.53142 2.61263 -109.56556 988.90157
|
|
1490.0000 -114.53602 -108.88707 5.64895 2.57902 -110.01558 933.91099
|
|
1495.0000 -116.18108 -110.59826 5.58282 2.59562 -109.79327 929.27705
|
|
1500.0000 -113.64589 -108.97688 4.66900 2.64422 -109.14250 976.72707
|
|
FREEZING PROCESS: loop number 7 T-loop= 990.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 990.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58194 -1.36885 0.23923
|
|
force_rgl> df(natom) 0.90571 -1.97519 -7.18159
|
|
1505.0000 -115.55774 -109.44859 6.10915 2.66445 -108.87157 1007.02962
|
|
1510.0000 -116.92516 -110.88278 6.04238 2.59698 -109.77509 1003.44831
|
|
1515.0000 -116.38274 -111.75233 4.63041 2.49872 -111.09085 880.12478
|
|
1520.0000 -117.19816 -111.68717 5.51098 2.49201 -111.18073 892.36613
|
|
1525.0000 -116.98662 -111.84255 5.14407 2.39833 -112.43508 829.31791
|
|
1530.0000 -116.60020 -111.53478 5.06542 2.50038 -111.06862 898.03963
|
|
1535.0000 -116.61395 -110.03242 6.58153 2.48468 -111.27880 883.07606
|
|
1540.0000 -115.67309 -110.03800 5.63509 2.57324 -110.09303 931.43983
|
|
1545.0000 -116.75058 -111.76050 4.99008 2.53556 -110.59757 948.79866
|
|
1550.0000 -116.42837 -110.45721 5.97116 2.49621 -111.12448 878.06812
|
|
1555.0000 -116.45489 -109.62503 6.82986 2.61992 -109.46788 963.71980
|
|
1560.0000 -116.38793 -111.22108 5.16684 2.55216 -110.37520 924.63807
|
|
1565.0000 -116.95943 -110.71157 6.24786 2.49757 -111.10627 895.97979
|
|
1570.0000 -115.65451 -110.11048 5.54403 2.52959 -110.67752 908.61463
|
|
1575.0000 -116.71527 -110.15900 6.55628 2.53785 -110.56686 940.33476
|
|
1580.0000 -116.42175 -110.25824 6.16351 2.56918 -110.14739 934.87669
|
|
1585.0000 -115.63142 -110.51528 5.11614 2.56325 -110.22678 944.83579
|
|
1590.0000 -115.91277 -108.60810 7.30467 2.61852 -109.48663 987.17633
|
|
1595.0000 -115.56277 -109.91066 5.65211 2.67637 -108.71196 1024.38930
|
|
1600.0000 -116.49751 -109.98537 6.51214 2.59368 -109.81934 999.52352
|
|
1605.0000 -115.15911 -109.70240 5.45671 2.61563 -109.52538 977.20147
|
|
1610.0000 -114.45172 -107.95691 6.49481 2.64742 -109.09967 1005.68902
|
|
1615.0000 -114.55912 -107.90290 6.65621 2.68850 -108.54963 1022.67435
|
|
1620.0000 -114.36526 -109.26107 5.10419 2.66318 -108.88861 1020.38903
|
|
1625.0000 -114.77869 -107.43646 7.34223 2.67140 -108.77855 976.77731
|
|
1630.0000 -115.35129 -107.73994 7.61135 2.75007 -107.72517 1074.40767
|
|
1635.0000 -115.91985 -108.72568 7.19417 2.62906 -109.34551 1022.73501
|
|
1640.0000 -114.70404 -108.53217 6.17187 2.69218 -108.50035 1016.47750
|
|
1645.0000 -114.88609 -108.04484 6.84125 2.71387 -108.20987 1005.53804
|
|
1650.0000 -115.32003 -109.08008 6.23995 2.65860 -108.95003 1004.18940
|
|
1655.0000 -114.25359 -108.53451 5.71908 2.66852 -108.81717 1052.17620
|
|
1660.0000 -115.51488 -109.70846 5.80642 2.63431 -109.27528 1010.05118
|
|
1665.0000 -113.03735 -106.69946 6.33789 2.72450 -108.06753 1023.03885
|
|
1670.0000 -113.83665 -106.14393 7.69272 2.81649 -106.83575 1107.75461
|
|
1675.0000 -115.54648 -108.66525 6.88123 2.82725 -106.69168 1139.01368
|
|
1680.0000 -116.74332 -111.55122 5.19211 2.60697 -109.64127 963.67825
|
|
1685.0000 -116.41151 -110.26865 6.14287 2.47899 -111.35505 875.05810
|
|
1690.0000 -115.28800 -108.57519 6.71282 2.58837 -109.89035 973.27210
|
|
1695.0000 -113.17617 -107.08454 6.09164 2.74969 -107.73028 1059.56323
|
|
1700.0000 -115.05717 -109.08834 5.96883 2.74050 -107.85332 1068.01210
|
|
1705.0000 -115.14061 -108.81309 6.32751 2.65225 -109.03505 1003.81214
|
|
1710.0000 -114.18887 -108.36651 5.82236 2.66050 -108.92450 970.35371
|
|
1715.0000 -115.22697 -109.47700 5.74997 2.68421 -108.60705 1026.94112
|
|
1720.0000 -115.51202 -108.68005 6.83197 2.64044 -109.19317 968.08943
|
|
1725.0000 -117.39357 -111.22129 6.17229 2.56818 -110.16074 975.65323
|
|
1730.0000 -115.36015 -109.51243 5.84772 2.58385 -109.95085 958.52804
|
|
1735.0000 -116.46115 -109.93907 6.52209 2.59278 -109.83127 952.03106
|
|
1740.0000 -115.82476 -109.29455 6.53021 2.61964 -109.47166 939.18454
|
|
1745.0000 -114.63407 -108.38273 6.25135 2.61487 -109.53549 994.87703
|
|
1750.0000 -114.68215 -108.81481 5.86733 2.64188 -109.17383 967.09775
|
|
FREEZING PROCESS: loop number 8 T-loop= 965.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 965.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.68244 -1.15653 -0.19256
|
|
force_rgl> df(natom) -5.74093 -0.23588 -0.71976
|
|
1755.0000 -116.37751 -110.07238 6.30513 2.59059 -109.86071 945.52056
|
|
1760.0000 -114.88309 -109.67759 5.20550 2.58135 -109.98444 955.25983
|
|
1765.0000 -114.08835 -107.56386 6.52449 2.62856 -109.35222 994.99852
|
|
1770.0000 -114.75451 -108.88396 5.87055 2.71374 -108.21161 1042.15954
|
|
1775.0000 -115.02499 -108.08739 6.93759 2.67261 -108.76232 1051.81297
|
|
1780.0000 -114.91017 -108.86766 6.04250 2.66389 -108.87916 1006.66069
|
|
1785.0000 -115.49494 -108.31178 7.18315 2.71530 -108.19077 1073.08729
|
|
1790.0000 -116.43856 -110.37464 6.06392 2.59331 -109.82421 994.99597
|
|
1795.0000 -116.03681 -109.40696 6.62985 2.63866 -109.21704 985.29879
|
|
1800.0000 -116.95438 -110.98214 5.97225 2.53986 -110.53998 925.27466
|
|
1805.0000 -116.32235 -109.59179 6.73056 2.54469 -110.47533 983.37920
|
|
1810.0000 -116.05788 -110.31217 5.74571 2.58680 -109.91141 975.47746
|
|
1815.0000 -115.35985 -109.17334 6.18651 2.57592 -110.05703 964.54405
|
|
1820.0000 -116.74855 -109.82440 6.92415 2.61060 -109.59277 941.00839
|
|
1825.0000 -117.01784 -110.16778 6.85005 2.52103 -110.79209 918.34283
|
|
1830.0000 -115.56236 -109.38282 6.17954 2.59019 -109.86599 959.28339
|
|
1835.0000 -115.58192 -108.61864 6.96328 2.66021 -108.92838 1047.78832
|
|
1840.0000 -116.30738 -110.64400 5.66338 2.66699 -108.83761 1016.18446
|
|
1845.0000 -117.74092 -112.07729 5.66364 2.47580 -111.39771 909.29585
|
|
1850.0000 -116.09893 -109.59049 6.50843 2.54134 -110.52013 899.18796
|
|
1855.0000 -115.36156 -108.22632 7.13524 2.65254 -109.03114 999.27535
|
|
1860.0000 -117.02603 -110.43277 6.59326 2.64696 -109.10587 998.43651
|
|
1865.0000 -117.03696 -110.00655 7.03041 2.55030 -110.40017 943.35033
|
|
1870.0000 -115.98839 -110.49183 5.49655 2.57382 -110.08525 915.71234
|
|
1875.0000 -115.55778 -109.56294 5.99485 2.53195 -110.64589 919.52806
|
|
1880.0000 -116.31234 -109.46471 6.84764 2.60295 -109.69511 960.98072
|
|
1885.0000 -114.52293 -107.88276 6.64017 2.65950 -108.93794 990.64599
|
|
1890.0000 -115.53403 -109.50038 6.03365 2.66308 -108.89004 1007.75073
|
|
1895.0000 -115.12782 -109.60070 5.52712 2.61129 -109.58345 978.46248
|
|
1900.0000 -116.36075 -110.36492 5.99583 2.55483 -110.33952 957.01760
|
|
1905.0000 -116.16491 -109.84244 6.32247 2.55222 -110.37439 956.88402
|
|
1910.0000 -115.32082 -108.70003 6.62080 2.63486 -109.26787 980.46566
|
|
1915.0000 -115.56422 -109.88487 5.67935 2.68758 -108.56193 1047.64480
|
|
1920.0000 -115.72271 -109.75964 5.96306 2.58835 -109.89059 928.52027
|
|
1925.0000 -114.81621 -109.12898 5.68722 2.59998 -109.73492 981.55944
|
|
1930.0000 -115.97579 -109.06957 6.90622 2.60497 -109.66815 979.02636
|
|
1935.0000 -116.92603 -110.57623 6.34980 2.54506 -110.47027 929.73785
|
|
1940.0000 -115.60097 -109.38808 6.21290 2.65000 -109.06509 991.74181
|
|
1945.0000 -115.91734 -109.32953 6.58780 2.60631 -109.65020 958.39355
|
|
1950.0000 -116.68962 -110.49014 6.19948 2.56622 -110.18693 945.86440
|
|
1955.0000 -115.74265 -110.25253 5.49012 2.56942 -110.14408 957.78430
|
|
1960.0000 -116.20833 -111.05480 5.15353 2.46252 -111.57560 864.57780
|
|
1965.0000 -116.90991 -111.48751 5.42240 2.45020 -111.74049 841.57810
|
|
1970.0000 -116.86358 -111.14908 5.71451 2.50052 -111.06674 891.71521
|
|
1975.0000 -115.55058 -110.28912 5.26146 2.56946 -110.14360 924.81549
|
|
1980.0000 -115.66872 -108.46587 7.20286 2.56726 -110.17308 972.20719
|
|
1985.0000 -115.85597 -109.57749 6.27848 2.59601 -109.78809 998.66871
|
|
1990.0000 -115.78517 -109.47748 6.30769 2.59454 -109.80778 995.29576
|
|
1995.0000 -115.87961 -110.09434 5.78527 2.62165 -109.44469 966.84122
|
|
2000.0000 -115.31713 -108.70193 6.61520 2.62957 -109.33867 1008.12243
|
|
FREEZING PROCESS: loop number 9 T-loop= 940.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 940.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98423 -2.54525 -1.02310
|
|
force_rgl> df(natom) -0.12732 -1.35789 6.66562
|
|
2005.0000 -117.38321 -111.98915 5.39406 2.61455 -109.53977 982.39813
|
|
2010.0000 -115.04989 -108.99552 6.05437 2.55895 -110.28430 968.43033
|
|
2015.0000 -115.11707 -108.88133 6.23575 2.62831 -109.35560 1007.03666
|
|
2020.0000 -114.20882 -109.15986 5.04896 2.66172 -108.90816 1013.46403
|
|
2025.0000 -115.22192 -108.13044 7.09148 2.68335 -108.61853 1012.34110
|
|
2030.0000 -116.18787 -109.48273 6.70514 2.62136 -109.44868 977.41878
|
|
2035.0000 -116.32584 -110.85558 5.47026 2.54920 -110.41495 929.18846
|
|
2040.0000 -113.87676 -108.05021 5.82655 2.58269 -109.96638 941.50206
|
|
2045.0000 -114.72616 -108.79026 5.93590 2.66552 -108.85726 1021.40828
|
|
2050.0000 -115.16461 -107.69048 7.47413 2.76078 -107.58176 1086.62746
|
|
2055.0000 -116.02079 -110.86472 5.15607 2.53824 -110.56169 913.38101
|
|
2060.0000 -116.77928 -110.86339 5.91589 2.55106 -110.39002 919.26654
|
|
2065.0000 -115.35424 -109.10250 6.25174 2.60043 -109.72886 937.50424
|
|
2070.0000 -115.03031 -109.18890 5.84141 2.60488 -109.66925 968.31120
|
|
2075.0000 -115.84459 -108.70547 7.13911 2.65994 -108.93206 1024.82668
|
|
2080.0000 -114.56180 -108.72848 5.83332 2.66172 -108.90819 993.63283
|
|
2085.0000 -116.91878 -110.16995 6.74883 2.60811 -109.62608 973.28411
|
|
2090.0000 -116.09511 -110.78728 5.30783 2.58891 -109.88318 961.57624
|
|
2095.0000 -116.73703 -111.25784 5.47918 2.50752 -110.97296 881.58145
|
|
2100.0000 -116.87345 -111.83415 5.03930 2.50502 -111.00648 875.77884
|
|
2105.0000 -116.79472 -110.69834 6.09638 2.45908 -111.62159 913.92330
|
|
2110.0000 -115.73069 -111.43599 4.29471 2.54089 -110.52615 921.29916
|
|
2115.0000 -117.00986 -111.87672 5.13314 2.46727 -111.51194 847.07890
|
|
2120.0000 -116.36575 -111.13181 5.23394 2.47760 -111.37365 855.10599
|
|
2125.0000 -115.47791 -109.90383 5.57408 2.56244 -110.23757 922.36664
|
|
2130.0000 -116.39852 -110.59000 5.80851 2.58839 -109.89008 926.23667
|
|
2135.0000 -115.58292 -109.78481 5.79810 2.53535 -110.60030 919.16515
|
|
2140.0000 -114.93446 -109.38095 5.55351 2.64445 -109.13944 970.17999
|
|
2145.0000 -116.21688 -110.10883 6.10806 2.61169 -109.57818 970.66949
|
|
2150.0000 -115.67404 -110.86564 4.80840 2.54282 -110.50029 917.29799
|
|
2155.0000 -116.15069 -109.37080 6.77988 2.54170 -110.51527 920.67537
|
|
2160.0000 -117.46115 -111.56387 5.89728 2.56967 -110.14082 941.38186
|
|
2165.0000 -117.30409 -111.33758 5.96651 2.47486 -111.41037 881.71457
|
|
2170.0000 -118.08206 -113.81450 4.26756 2.42725 -112.04781 819.02223
|
|
2175.0000 -117.26271 -112.01968 5.24302 2.34663 -113.12743 797.24102
|
|
2180.0000 -115.81713 -110.06560 5.75153 2.48353 -111.29425 904.50496
|
|
2185.0000 -115.46876 -110.32863 5.14014 2.55982 -110.27267 928.29706
|
|
2190.0000 -116.33878 -110.98638 5.35240 2.52753 -110.70512 915.63651
|
|
2195.0000 -117.03976 -111.41369 5.62606 2.54607 -110.45685 922.12955
|
|
2200.0000 -117.45352 -111.66995 5.78357 2.47090 -111.46338 867.70192
|
|
2205.0000 -117.24720 -111.07716 6.17004 2.49116 -111.19207 898.20361
|
|
2210.0000 -114.63065 -109.66086 4.96979 2.55599 -110.32399 931.56485
|
|
2215.0000 -114.71803 -109.82444 4.89359 2.61594 -109.52117 966.49358
|
|
2220.0000 -114.89404 -109.82701 5.06702 2.63433 -109.27490 954.64000
|
|
2225.0000 -116.39192 -110.63201 5.75991 2.55397 -110.35104 926.48901
|
|
2230.0000 -116.33655 -110.81829 5.51826 2.52685 -110.71421 901.54018
|
|
2235.0000 -117.75915 -112.50134 5.25781 2.48444 -111.28206 873.66885
|
|
2240.0000 -117.38703 -112.47673 4.91030 2.37784 -112.70942 789.85797
|
|
2245.0000 -117.40871 -112.02138 5.38733 2.36571 -112.87186 820.00731
|
|
2250.0000 -115.51287 -109.06196 6.45090 2.51349 -110.89307 933.05542
|
|
FREEZING PROCESS: loop number 10 T-loop= 915.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 915.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02405 0.05772 1.74548
|
|
force_rgl> df(natom) 0.08012 0.95378 0.40266
|
|
2255.0000 -115.51867 -109.11049 6.40818 2.64952 -109.07155 1002.96115
|
|
2260.0000 -116.53204 -111.27584 5.25620 2.55590 -110.32520 920.43826
|
|
2265.0000 -115.38637 -110.07779 5.30858 2.57151 -110.11616 935.61658
|
|
2270.0000 -116.47141 -109.96534 6.50607 2.60418 -109.67873 972.40514
|
|
2275.0000 -117.53863 -111.10867 6.42996 2.51487 -110.87458 907.60610
|
|
2280.0000 -116.91150 -110.53738 6.37413 2.61072 -109.59116 969.11348
|
|
2285.0000 -115.29822 -108.99619 6.30203 2.60656 -109.64681 974.28064
|
|
2290.0000 -117.14542 -111.04624 6.09918 2.53785 -110.56688 963.24217
|
|
2295.0000 -116.63480 -111.15471 5.48009 2.46983 -111.47776 894.06622
|
|
2300.0000 -116.00938 -110.19925 5.81013 2.55856 -110.28955 954.55698
|
|
2305.0000 -115.49236 -109.27755 6.21481 2.65227 -109.03476 1037.33737
|
|
2310.0000 -116.18065 -111.69897 4.48168 2.51546 -110.86672 895.55012
|
|
2315.0000 -115.48077 -109.85117 5.62960 2.49070 -111.19817 859.08869
|
|
2320.0000 -114.56492 -108.95963 5.60528 2.64192 -109.17330 958.15630
|
|
2325.0000 -115.36902 -109.48981 5.87921 2.61061 -109.59255 968.71836
|
|
2330.0000 -114.72317 -109.46321 5.25996 2.62082 -109.45592 974.85169
|
|
2335.0000 -115.49071 -110.01893 5.47178 2.58839 -109.89014 912.08042
|
|
2340.0000 -114.95194 -108.90569 6.04625 2.64685 -109.10726 1008.24250
|
|
2345.0000 -116.76344 -109.45767 7.30577 2.59827 -109.75781 940.80087
|
|
2350.0000 -114.96080 -110.11778 4.84301 2.54722 -110.44145 921.05065
|
|
2355.0000 -115.78227 -109.83500 5.94727 2.55719 -110.30794 951.12856
|
|
2360.0000 -115.85809 -109.99945 5.85864 2.63763 -109.23082 993.97477
|
|
2365.0000 -115.95659 -108.85706 7.09953 2.59250 -109.83504 954.66956
|
|
2370.0000 -114.98382 -108.21283 6.77099 2.64841 -109.08646 1007.87453
|
|
2375.0000 -114.25390 -108.74891 5.50499 2.68873 -108.54648 996.13493
|
|
2380.0000 -115.65388 -109.54388 6.10999 2.70191 -108.37002 1013.02146
|
|
2385.0000 -116.38960 -110.15809 6.23151 2.59066 -109.85974 1007.36703
|
|
2390.0000 -115.95395 -109.64404 6.30991 2.57719 -110.04015 918.69152
|
|
2395.0000 -114.29521 -109.48050 4.81471 2.57713 -110.04096 931.86405
|
|
2400.0000 -117.77384 -111.25280 6.52104 2.52678 -110.71508 930.97627
|
|
2405.0000 -116.29686 -110.20449 6.09237 2.55204 -110.37688 936.14420
|
|
2410.0000 -116.98164 -110.70727 6.27437 2.57548 -110.06304 927.30332
|
|
2415.0000 -116.49652 -110.67765 5.81887 2.54194 -110.51211 951.73103
|
|
2420.0000 -117.56424 -112.00215 5.56209 2.48780 -111.23711 867.00020
|
|
2425.0000 -117.27849 -112.16297 5.11552 2.48026 -111.33797 876.14776
|
|
2430.0000 -117.35398 -112.20623 5.14775 2.42729 -112.04737 848.27798
|
|
2435.0000 -116.45130 -111.65230 4.79900 2.37489 -112.74901 793.86617
|
|
2440.0000 -116.18031 -109.80867 6.37164 2.54632 -110.45346 904.38966
|
|
2445.0000 -114.51964 -109.49912 5.02053 2.63176 -109.30937 974.98094
|
|
2450.0000 -115.67894 -108.37630 7.30265 2.67760 -108.69561 1009.90477
|
|
2455.0000 -114.03493 -108.41497 5.61996 2.64138 -109.18059 995.05959
|
|
2460.0000 -115.31452 -108.45632 6.85819 2.71782 -108.15694 1040.23129
|
|
2465.0000 -115.78355 -109.00530 6.77825 2.66546 -108.85817 982.29953
|
|
2470.0000 -116.74054 -111.24013 5.50041 2.55539 -110.33199 955.32622
|
|
2475.0000 -116.42830 -110.49559 5.93272 2.45016 -111.74113 882.69611
|
|
2480.0000 -118.54415 -112.90549 5.63866 2.45938 -111.61769 890.21435
|
|
2485.0000 -118.15020 -112.68243 5.46777 2.38151 -112.66036 793.99128
|
|
2490.0000 -115.55068 -110.78501 4.76567 2.46136 -111.59107 875.84071
|
|
2495.0000 -115.29993 -109.39041 5.90952 2.57488 -110.07105 931.14852
|
|
2500.0000 -116.23848 -109.79582 6.44265 2.62028 -109.46314 967.10130
|
|
FREEZING PROCESS: loop number 11 T-loop= 890.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 890.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.07456 -2.24649 1.81426
|
|
force_rgl> df(natom) -4.91443 0.07675 2.37812
|
|
2505.0000 -117.19809 -111.53923 5.65886 2.58036 -109.99761 947.92599
|
|
2510.0000 -117.39182 -112.26811 5.12371 2.42728 -112.04747 851.07697
|
|
2515.0000 -115.40596 -108.99823 6.40772 2.59597 -109.78867 989.72785
|
|
2520.0000 -115.93038 -111.31757 4.61281 2.61768 -109.49786 1001.15270
|
|
2525.0000 -116.33696 -110.90300 5.43395 2.55038 -110.39914 939.47874
|
|
2530.0000 -116.14168 -108.82105 7.32063 2.57956 -110.00830 935.30494
|
|
2535.0000 -116.09725 -109.80971 6.28754 2.66473 -108.86788 1003.57503
|
|
2540.0000 -117.74294 -111.70587 6.03707 2.50811 -110.96511 862.47462
|
|
2545.0000 -117.93859 -111.53929 6.39930 2.43370 -111.96154 848.99420
|
|
2550.0000 -118.18494 -112.99770 5.18724 2.40924 -112.28897 832.56679
|
|
2555.0000 -117.17512 -111.30535 5.86977 2.37373 -112.76450 828.16066
|
|
2560.0000 -117.23034 -111.69301 5.53733 2.45486 -111.67814 836.26668
|
|
2565.0000 -117.10856 -110.98309 6.12547 2.49192 -111.18195 895.03831
|
|
2570.0000 -117.86884 -112.91749 4.95136 2.41120 -112.26281 808.76737
|
|
2575.0000 -118.52164 -111.60681 6.91483 2.42235 -112.11352 859.49541
|
|
2580.0000 -116.81509 -110.62211 6.19298 2.48101 -111.32798 862.45472
|
|
2585.0000 -117.40942 -111.50521 5.90421 2.45193 -111.71743 866.42148
|
|
2590.0000 -116.40505 -111.62178 4.78327 2.47465 -111.41319 847.23349
|
|
2595.0000 -116.36757 -111.62192 4.74565 2.43372 -111.96122 808.16971
|
|
2600.0000 -116.65974 -110.41138 6.24835 2.53833 -110.56043 895.89197
|
|
2605.0000 -116.66581 -110.41907 6.24675 2.56013 -110.26854 929.05351
|
|
2610.0000 -117.28399 -111.28209 6.00191 2.50499 -111.00690 852.01197
|
|
2615.0000 -118.43455 -113.93333 4.50122 2.40778 -112.30864 816.77290
|
|
2620.0000 -117.61845 -112.12626 5.49219 2.37362 -112.76606 781.61545
|
|
2625.0000 -116.59107 -111.42420 5.16687 2.44994 -111.74397 861.59848
|
|
2630.0000 -116.94656 -110.67789 6.26867 2.54664 -110.44919 915.04373
|
|
2635.0000 -117.54094 -111.62547 5.91547 2.46377 -111.55878 860.92861
|
|
2640.0000 -117.59444 -111.66109 5.93335 2.41558 -112.20415 827.42188
|
|
2645.0000 -114.66279 -109.83263 4.83016 2.49298 -111.16769 912.51100
|
|
2650.0000 -116.00044 -109.41437 6.58606 2.62247 -109.43383 979.78755
|
|
2655.0000 -114.75288 -109.49903 5.25385 2.66872 -108.81440 1005.89305
|
|
2660.0000 -117.00100 -112.12663 4.87437 2.47042 -111.46975 835.29818
|
|
2665.0000 -117.01352 -112.11769 4.89583 2.45706 -111.64865 881.74897
|
|
2670.0000 -116.46109 -111.53937 4.92172 2.43824 -111.90073 838.14156
|
|
2675.0000 -115.28243 -110.11087 5.17156 2.52836 -110.69401 898.09468
|
|
2680.0000 -116.65980 -112.07606 4.58374 2.47516 -111.40629 884.53649
|
|
2685.0000 -117.46283 -112.91150 4.55133 2.39150 -112.52655 815.08697
|
|
2690.0000 -117.30838 -111.87926 5.42913 2.44455 -111.81622 851.81787
|
|
2695.0000 -118.23479 -112.86505 5.36973 2.40802 -112.30534 838.83045
|
|
2700.0000 -117.77803 -111.39052 6.38750 2.44734 -111.77887 892.27532
|
|
2705.0000 -116.23328 -110.56810 5.66519 2.47930 -111.35093 857.53149
|
|
2710.0000 -115.21727 -110.19052 5.02675 2.52085 -110.79454 900.44630
|
|
2715.0000 -116.70661 -109.81142 6.89518 2.60887 -109.61588 956.67062
|
|
2720.0000 -116.04507 -110.27974 5.76533 2.55604 -110.32327 927.56186
|
|
2725.0000 -116.41667 -110.13826 6.27841 2.56753 -110.16948 944.44128
|
|
2730.0000 -115.59963 -108.49781 7.10182 2.62879 -109.34913 1000.15769
|
|
2735.0000 -116.31534 -111.27155 5.04379 2.56163 -110.24842 948.91557
|
|
2740.0000 -117.79327 -111.79422 5.99904 2.40440 -112.35385 812.88823
|
|
2745.0000 -115.92643 -109.79304 6.13339 2.51135 -110.92166 913.13032
|
|
2750.0000 -115.42852 -107.90416 7.52436 2.72393 -108.07519 1025.31625
|
|
FREEZING PROCESS: loop number 12 T-loop= 865.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 865.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.92034 -3.35047 0.61979
|
|
force_rgl> df(natom) -0.04156 0.97545 0.69652
|
|
2755.0000 -117.05233 -111.08536 5.96697 2.61279 -109.56341 968.48588
|
|
2760.0000 -116.99359 -110.49315 6.50044 2.49820 -111.09776 933.35464
|
|
2765.0000 -115.85964 -110.15821 5.70143 2.54627 -110.45418 946.45599
|
|
2770.0000 -118.35920 -112.23479 6.12441 2.49975 -111.07700 888.13034
|
|
2775.0000 -116.32420 -111.21812 5.10608 2.43851 -111.89713 838.27720
|
|
2780.0000 -116.73371 -111.68352 5.05019 2.48142 -111.32244 840.08593
|
|
2785.0000 -116.84911 -111.96871 4.88039 2.45073 -111.73351 827.10243
|
|
2790.0000 -116.31912 -111.17268 5.14643 2.51233 -110.90862 863.54987
|
|
2795.0000 -116.98954 -111.83121 5.15833 2.49224 -111.17767 894.48024
|
|
2800.0000 -118.46143 -113.90919 4.55224 2.36549 -112.87487 798.14172
|
|
2805.0000 -117.20545 -113.48162 3.72383 2.37885 -112.69591 782.27391
|
|
2810.0000 -117.24568 -111.63602 5.60965 2.42067 -112.13597 791.39615
|
|
2815.0000 -116.83511 -111.98644 4.84867 2.39296 -112.50704 828.47619
|
|
2820.0000 -117.49410 -112.14607 5.34803 2.48494 -111.27531 902.13927
|
|
2825.0000 -115.76274 -110.44232 5.32042 2.51538 -110.86771 897.96584
|
|
2830.0000 -115.44621 -109.18122 6.26498 2.60961 -109.60597 966.16508
|
|
2835.0000 -116.52335 -110.43352 6.08984 2.58382 -109.95132 949.10865
|
|
2840.0000 -116.85475 -111.46140 5.39336 2.52422 -110.74936 918.19186
|
|
2845.0000 -116.39106 -110.85308 5.53798 2.54944 -110.41165 893.99891
|
|
2850.0000 -116.46218 -110.62266 5.83952 2.53181 -110.64775 933.42176
|
|
2855.0000 -116.73790 -110.73713 6.00078 2.49938 -111.08204 910.88272
|
|
2860.0000 -116.93266 -111.36274 5.56992 2.55673 -110.31411 944.12622
|
|
2865.0000 -118.72069 -113.10742 5.61327 2.39131 -112.52910 797.26167
|
|
2870.0000 -117.06777 -112.82187 4.24590 2.38311 -112.63896 818.69005
|
|
2875.0000 -116.91668 -110.80928 6.10740 2.38875 -112.56344 806.77324
|
|
2880.0000 -115.70143 -109.75222 5.94921 2.50866 -110.95771 900.85708
|
|
2885.0000 -117.10810 -110.67719 6.43091 2.51560 -110.86484 897.96079
|
|
2890.0000 -116.13210 -111.49739 4.63471 2.48205 -111.31402 866.72042
|
|
2895.0000 -117.19409 -112.58259 4.61150 2.43714 -111.91539 842.70610
|
|
2900.0000 -116.47814 -110.92976 5.54838 2.46183 -111.58481 821.22257
|
|
2905.0000 -117.10431 -110.41422 6.69009 2.46081 -111.59853 854.89928
|
|
2910.0000 -116.17150 -111.43123 4.74027 2.52872 -110.68916 906.49140
|
|
2915.0000 -117.02644 -112.54071 4.48573 2.40506 -112.34497 778.57844
|
|
2920.0000 -118.16733 -111.88541 6.28192 2.38608 -112.59921 821.42296
|
|
2925.0000 -116.01744 -111.22601 4.79143 2.48782 -111.23686 872.21622
|
|
2930.0000 -116.92627 -111.61883 5.30744 2.45449 -111.68305 848.29192
|
|
2935.0000 -116.98880 -111.18830 5.80050 2.46882 -111.49126 883.75752
|
|
2940.0000 -117.10369 -110.34394 6.75976 2.51276 -110.90283 916.16655
|
|
2945.0000 -116.89435 -111.86009 5.03426 2.50762 -110.97167 899.72897
|
|
2950.0000 -116.17352 -110.63103 5.54249 2.50287 -111.03528 909.64037
|
|
2955.0000 -117.63365 -112.67550 4.95815 2.47027 -111.47179 896.14635
|
|
2960.0000 -117.50811 -111.99796 5.51014 2.41829 -112.16789 826.21547
|
|
2965.0000 -117.41362 -112.25592 5.15770 2.41031 -112.27464 849.51372
|
|
2970.0000 -117.30932 -111.93668 5.37264 2.47160 -111.45406 855.99786
|
|
2975.0000 -117.29326 -111.85654 5.43672 2.46623 -111.52597 865.86247
|
|
2980.0000 -116.65441 -111.42269 5.23172 2.50362 -111.02522 877.94405
|
|
2985.0000 -116.80565 -111.05740 5.74825 2.51579 -110.86231 874.86444
|
|
2990.0000 -117.01257 -111.87577 5.13680 2.46032 -111.60506 877.02204
|
|
2995.0000 -116.98426 -112.04084 4.94341 2.41105 -112.26475 838.98987
|
|
3000.0000 -118.16823 -112.47271 5.69552 2.42012 -112.14338 834.82579
|
|
FREEZING PROCESS: loop number 13 T-loop= 840.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 840.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.27213 -1.94596 1.22610
|
|
force_rgl> df(natom) 4.41882 -3.15134 1.07576
|
|
3005.0000 -116.23940 -110.85709 5.38231 2.44668 -111.78772 884.55481
|
|
3010.0000 -116.59471 -112.64389 3.95082 2.43266 -111.97537 813.93089
|
|
3015.0000 -117.08267 -112.33711 4.74556 2.40067 -112.40372 814.73001
|
|
3020.0000 -118.05637 -113.59105 4.46532 2.30275 -113.71492 732.61139
|
|
3025.0000 -118.16112 -113.14119 5.01993 2.33623 -113.26674 782.91496
|
|
3030.0000 -116.68604 -111.46163 5.22441 2.43307 -111.96992 865.13213
|
|
3035.0000 -116.33457 -111.77567 4.55891 2.46278 -111.57216 861.81293
|
|
3040.0000 -115.69968 -109.98260 5.71708 2.48153 -111.32098 874.90389
|
|
3045.0000 -117.87311 -112.67662 5.19649 2.46309 -111.56790 867.00072
|
|
3050.0000 -117.18578 -111.82536 5.36043 2.43227 -111.98061 839.42568
|
|
3055.0000 -117.14109 -112.25874 4.88234 2.43936 -111.88575 841.03422
|
|
3060.0000 -118.53016 -111.62660 6.90357 2.46406 -111.55500 844.21749
|
|
3065.0000 -117.02621 -112.46313 4.56308 2.42465 -112.08263 843.83906
|
|
3070.0000 -117.69618 -111.93279 5.76339 2.41600 -112.19855 844.03364
|
|
3075.0000 -117.05433 -111.48424 5.57009 2.42778 -112.04075 833.36143
|
|
3080.0000 -117.12375 -112.19711 4.92664 2.41353 -112.23159 799.12060
|
|
3085.0000 -116.04054 -110.33868 5.70186 2.44965 -111.74797 838.57534
|
|
3090.0000 -118.02682 -113.03619 4.99063 2.46162 -111.58768 872.19330
|
|
3095.0000 -118.55150 -114.14418 4.40732 2.33851 -113.23614 756.08172
|
|
3100.0000 -118.59671 -113.37046 5.22625 2.31195 -113.59179 749.98952
|
|
3105.0000 -116.94479 -112.06901 4.87578 2.42818 -112.03535 833.44444
|
|
3110.0000 -118.49512 -113.55199 4.94313 2.36948 -112.82143 787.36414
|
|
3115.0000 -118.04273 -113.22722 4.81551 2.32447 -113.42411 763.73577
|
|
3120.0000 -117.34393 -112.02593 5.31800 2.37464 -112.75236 786.06677
|
|
3125.0000 -116.87921 -110.87080 6.00840 2.49286 -111.16931 886.24985
|
|
3130.0000 -117.09622 -110.04925 7.04697 2.51798 -110.83291 896.46067
|
|
3135.0000 -116.87999 -110.41651 6.46348 2.58979 -109.87134 977.16412
|
|
3140.0000 -117.63515 -113.18232 4.45283 2.44343 -111.83115 827.42998
|
|
3145.0000 -116.76964 -111.81646 4.95318 2.38829 -112.56950 789.39648
|
|
3150.0000 -118.49446 -112.15502 6.33944 2.45633 -111.65852 836.39072
|
|
3155.0000 -117.83933 -111.58086 6.25847 2.47635 -111.39045 859.69672
|
|
3160.0000 -117.59222 -111.70808 5.88414 2.40325 -112.36924 796.18650
|
|
3165.0000 -116.80074 -110.89583 5.90492 2.48950 -111.21431 887.03417
|
|
3170.0000 -116.83635 -110.77902 6.05733 2.54094 -110.52547 920.37471
|
|
3175.0000 -117.90501 -111.71186 6.19315 2.50691 -110.98121 876.31821
|
|
3180.0000 -117.44249 -112.17091 5.27158 2.45869 -111.62687 876.53112
|
|
3185.0000 -116.97328 -111.51819 5.45508 2.44837 -111.76502 855.39563
|
|
3190.0000 -117.64527 -112.28126 5.36401 2.40284 -112.37476 816.99372
|
|
3195.0000 -116.96005 -110.42740 6.53266 2.47959 -111.34694 874.70710
|
|
3200.0000 -117.73257 -112.31587 5.41671 2.51391 -110.88744 910.46813
|
|
3205.0000 -118.07490 -112.42228 5.65262 2.41264 -112.24354 804.54980
|
|
3210.0000 -118.42501 -113.19861 5.22640 2.38432 -112.62278 802.21274
|
|
3215.0000 -117.73070 -112.96224 4.76846 2.30098 -113.73864 725.61562
|
|
3220.0000 -117.74625 -112.20231 5.54393 2.43078 -112.00054 840.43698
|
|
3225.0000 -118.08864 -112.92866 5.15998 2.44637 -111.79187 856.52397
|
|
3230.0000 -117.46323 -112.73960 4.72363 2.35574 -113.00535 801.71948
|
|
3235.0000 -117.86962 -113.76325 4.10637 2.32793 -113.37783 747.26119
|
|
3240.0000 -118.62737 -113.01910 5.60827 2.35145 -113.06286 799.64665
|
|
3245.0000 -118.96450 -112.76193 6.20257 2.35410 -113.02736 778.26243
|
|
3250.0000 -117.05565 -112.03895 5.01669 2.39765 -112.44419 815.53811
|
|
FREEZING PROCESS: loop number 14 T-loop= 815.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 815.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.40265 0.30401 0.27614
|
|
force_rgl> df(natom) 2.69841 -0.44452 -2.72478
|
|
3255.0000 -116.03031 -111.18968 4.84062 2.39786 -112.44146 793.66579
|
|
3260.0000 -117.51982 -110.90787 6.61195 2.48655 -111.25386 861.04335
|
|
3265.0000 -117.75629 -112.99888 4.75741 2.42293 -112.10570 831.33971
|
|
3270.0000 -117.52961 -112.02441 5.50520 2.36256 -112.91413 783.83827
|
|
3275.0000 -116.88297 -111.25275 5.63022 2.41820 -112.16908 831.86592
|
|
3280.0000 -116.66179 -112.26397 4.39782 2.42214 -112.11630 826.29910
|
|
3285.0000 -118.62861 -112.63802 5.99058 2.43087 -111.99939 817.47529
|
|
3290.0000 -117.46066 -112.10904 5.35161 2.39972 -112.41651 818.49634
|
|
3295.0000 -117.21350 -110.91329 6.30021 2.40741 -112.31352 849.29889
|
|
3300.0000 -116.31576 -110.86721 5.44854 2.46742 -111.50990 867.79887
|
|
3305.0000 -116.91386 -112.21160 4.70226 2.51812 -110.83101 879.70450
|
|
3310.0000 -117.06937 -112.17416 4.89521 2.41642 -112.19289 799.55735
|
|
3315.0000 -118.30722 -113.40094 4.90628 2.39395 -112.49373 796.82058
|
|
3320.0000 -117.81574 -112.33746 5.47828 2.33916 -113.22750 746.92174
|
|
3325.0000 -117.66934 -113.27984 4.38950 2.37293 -112.77518 801.45710
|
|
3330.0000 -118.98642 -114.49331 4.49312 2.30186 -113.72684 747.09860
|
|
3335.0000 -116.94034 -112.08287 4.85746 2.40565 -112.33704 770.90496
|
|
3340.0000 -116.79578 -111.07950 5.71627 2.43295 -111.97147 843.99881
|
|
3345.0000 -117.94177 -112.41906 5.52270 2.43177 -111.98729 789.89764
|
|
3350.0000 -117.21256 -112.07667 5.13590 2.37587 -112.73582 765.69627
|
|
3355.0000 -118.26335 -113.83422 4.42913 2.34873 -113.09929 739.10984
|
|
3360.0000 -119.11027 -114.10988 5.00038 2.26422 -114.23092 705.54419
|
|
3365.0000 -118.00270 -115.08528 2.91742 2.26139 -114.26882 661.18596
|
|
3370.0000 -117.51395 -112.72839 4.78556 2.25735 -114.32286 683.63053
|
|
3375.0000 -119.09190 -114.14926 4.94263 2.38104 -112.66658 829.14816
|
|
3380.0000 -118.39414 -113.41759 4.97655 2.28478 -113.95566 750.72915
|
|
3385.0000 -118.29523 -113.81009 4.48514 2.23141 -114.67032 685.78407
|
|
3390.0000 -119.31632 -114.93965 4.37667 2.27550 -114.07990 737.64718
|
|
3395.0000 -118.30385 -113.89375 4.41011 2.25314 -114.37923 719.25652
|
|
3400.0000 -118.02111 -112.02916 5.99196 2.36771 -112.84515 805.59523
|
|
3405.0000 -117.13798 -111.56625 5.57173 2.42512 -112.07643 842.96287
|
|
3410.0000 -117.54723 -112.53257 5.01466 2.43965 -111.88187 827.25593
|
|
3415.0000 -115.75305 -111.95304 3.80002 2.39821 -112.43678 807.40376
|
|
3420.0000 -116.51869 -112.17168 4.34700 2.45795 -111.63684 875.97239
|
|
3425.0000 -117.72880 -112.23884 5.48995 2.42718 -112.04878 851.42316
|
|
3430.0000 -117.53308 -113.35815 4.17493 2.42480 -112.08064 820.89548
|
|
3435.0000 -117.51110 -112.57056 4.94055 2.36388 -112.89637 797.82874
|
|
3440.0000 -118.94707 -114.14646 4.80061 2.32383 -113.43266 772.72904
|
|
3445.0000 -118.46466 -113.20259 5.26206 2.32537 -113.41208 764.82051
|
|
3450.0000 -117.63105 -111.83451 5.79654 2.39715 -112.45090 821.07036
|
|
3455.0000 -118.14030 -112.70152 5.43878 2.36242 -112.91593 820.80584
|
|
3460.0000 -117.73441 -111.26739 6.46702 2.40334 -112.36803 822.67357
|
|
3465.0000 -117.94088 -112.51859 5.42229 2.39762 -112.44461 787.81495
|
|
3470.0000 -117.16095 -111.75162 5.40933 2.43257 -111.97668 866.58006
|
|
3475.0000 -117.51792 -112.12348 5.39443 2.43716 -111.91522 853.84396
|
|
3480.0000 -118.54781 -112.09980 6.44801 2.40913 -112.29056 819.08205
|
|
3485.0000 -117.61916 -111.92324 5.69592 2.39358 -112.49869 805.57564
|
|
3490.0000 -118.63997 -112.44188 6.19809 2.41819 -112.16918 844.17369
|
|
3495.0000 -116.36652 -111.58253 4.78399 2.46147 -111.58966 857.62107
|
|
3500.0000 -117.09981 -111.82258 5.27723 2.43023 -112.00799 854.95772
|
|
FREEZING PROCESS: loop number 15 T-loop= 790.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 790.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.76157 -2.13476 -0.40099
|
|
force_rgl> df(natom) 0.53229 -1.45388 -2.77481
|
|
3505.0000 -117.55365 -112.95778 4.59587 2.46201 -111.58236 907.57262
|
|
3510.0000 -117.89453 -113.03402 4.86052 2.36001 -112.94818 787.65287
|
|
3515.0000 -116.83313 -111.10846 5.72468 2.39720 -112.45023 789.04596
|
|
3520.0000 -118.05315 -112.40340 5.64975 2.42335 -112.10003 832.47113
|
|
3525.0000 -119.01765 -113.94886 5.06879 2.37027 -112.81084 838.17203
|
|
3530.0000 -118.15448 -113.35867 4.79581 2.30624 -113.66822 767.14215
|
|
3535.0000 -118.34795 -113.57877 4.76918 2.28522 -113.94977 737.23222
|
|
3540.0000 -118.49871 -113.49373 5.00498 2.30537 -113.67995 736.90772
|
|
3545.0000 -118.08053 -113.15678 4.92374 2.31485 -113.55293 769.57132
|
|
3550.0000 -118.05791 -112.83777 5.22014 2.36626 -112.86455 818.38201
|
|
3555.0000 -117.68099 -112.82757 4.85342 2.42413 -112.08958 841.36961
|
|
3560.0000 -117.57133 -111.85359 5.71774 2.36794 -112.84205 789.12793
|
|
3565.0000 -117.47653 -113.26573 4.21080 2.42313 -112.10306 824.40085
|
|
3570.0000 -117.48635 -113.33639 4.14997 2.29426 -113.82866 723.45962
|
|
3575.0000 -118.38638 -113.52976 4.85662 2.34196 -113.19001 777.51220
|
|
3580.0000 -119.32883 -114.65236 4.67647 2.28356 -113.97194 721.52939
|
|
3585.0000 -118.90506 -113.55323 5.35183 2.24722 -114.45855 710.49528
|
|
3590.0000 -118.30903 -113.27132 5.03771 2.30554 -113.67766 771.80963
|
|
3595.0000 -117.48249 -112.10677 5.37572 2.34010 -113.21485 781.46918
|
|
3600.0000 -117.53543 -112.08547 5.44996 2.39362 -112.49819 806.71552
|
|
3605.0000 -116.85400 -111.42846 5.42554 2.46738 -111.51050 881.79809
|
|
3610.0000 -118.08392 -113.10596 4.97796 2.43847 -111.89759 868.82933
|
|
3615.0000 -118.04864 -112.55511 5.49353 2.36955 -112.82049 811.14359
|
|
3620.0000 -116.88593 -111.75926 5.12667 2.41434 -112.22073 846.89105
|
|
3625.0000 -117.74996 -111.93388 5.81608 2.45215 -111.71448 880.36106
|
|
3630.0000 -118.01800 -112.20779 5.81021 2.43924 -111.88726 830.61968
|
|
3635.0000 -115.99519 -110.93259 5.06260 2.47076 -111.46525 883.99235
|
|
3640.0000 -115.72552 -111.29233 4.43319 2.45537 -111.67134 827.50634
|
|
3645.0000 -117.60816 -111.93751 5.67066 2.43760 -111.90924 830.13224
|
|
3650.0000 -117.93569 -113.82360 4.11208 2.38622 -112.59724 789.13645
|
|
3655.0000 -117.26385 -112.28293 4.98092 2.31759 -113.51626 730.61464
|
|
3660.0000 -118.02045 -112.23079 5.78966 2.39095 -112.53394 810.48020
|
|
3665.0000 -117.08809 -111.40601 5.68209 2.47103 -111.46161 857.75848
|
|
3670.0000 -117.56152 -112.12638 5.43515 2.42272 -112.10853 816.99752
|
|
3675.0000 -117.82081 -112.23277 5.58804 2.43849 -111.89740 826.50594
|
|
3680.0000 -117.52797 -112.83907 4.68891 2.39319 -112.50400 802.86516
|
|
3685.0000 -116.81852 -111.90469 4.91383 2.41295 -112.23937 782.80599
|
|
3690.0000 -118.28720 -112.34633 5.94087 2.43633 -111.92630 843.79103
|
|
3695.0000 -119.35455 -113.77274 5.58181 2.35048 -113.07589 805.44110
|
|
3700.0000 -118.17158 -113.09431 5.07727 2.31311 -113.57625 743.42752
|
|
3705.0000 -117.86346 -113.04721 4.81625 2.36206 -112.92078 805.56755
|
|
3710.0000 -116.90026 -113.01995 3.88031 2.36081 -112.93748 769.83771
|
|
3715.0000 -118.58719 -114.16408 4.42311 2.30576 -113.67463 714.77458
|
|
3720.0000 -117.52595 -112.45325 5.07270 2.35181 -113.05811 762.33422
|
|
3725.0000 -118.31772 -113.30391 5.01381 2.40927 -112.28869 864.30089
|
|
3730.0000 -118.13634 -113.56956 4.56678 2.31043 -113.61220 743.37852
|
|
3735.0000 -117.60493 -113.03408 4.57085 2.34047 -113.20989 802.63337
|
|
3740.0000 -116.87582 -112.46297 4.41285 2.39528 -112.47601 816.38253
|
|
3745.0000 -118.59599 -114.00085 4.59514 2.32853 -113.36984 748.02328
|
|
3750.0000 -116.58981 -112.01180 4.57801 2.35915 -112.95979 773.33468
|
|
FREEZING PROCESS: loop number 16 T-loop= 765.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 765.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.62725 1.60637 1.81021
|
|
force_rgl> df(natom) 0.04882 2.84281 1.80459
|
|
3755.0000 -117.79717 -112.71583 5.08134 2.39705 -112.45224 787.20857
|
|
3760.0000 -117.61463 -112.23205 5.38258 2.43078 -112.00065 851.63483
|
|
3765.0000 -119.01289 -113.15714 5.85575 2.39728 -112.44924 830.14154
|
|
3770.0000 -117.61176 -112.96587 4.64589 2.31368 -113.56867 757.73754
|
|
3775.0000 -118.08465 -112.98691 5.09774 2.35537 -113.01033 781.63258
|
|
3780.0000 -118.32239 -114.17089 4.15151 2.29019 -113.88319 726.95615
|
|
3785.0000 -118.75993 -114.77424 3.98569 2.26454 -114.22664 680.73227
|
|
3790.0000 -118.16803 -114.10661 4.06142 2.21802 -114.84959 696.59275
|
|
3795.0000 -118.48458 -114.35332 4.13126 2.25100 -114.40799 708.44271
|
|
3800.0000 -118.91669 -114.36362 4.55307 2.25586 -114.34287 723.49132
|
|
3805.0000 -119.10310 -114.71509 4.38801 2.20821 -114.98093 666.07212
|
|
3810.0000 -119.62818 -114.81280 4.81539 2.21917 -114.83415 689.05286
|
|
3815.0000 -118.44008 -113.53695 4.90313 2.26438 -114.22872 748.51588
|
|
3820.0000 -117.77918 -112.11931 5.65987 2.34836 -113.10425 794.22129
|
|
3825.0000 -117.74240 -112.12549 5.61691 2.40002 -112.41248 854.25471
|
|
3830.0000 -118.15925 -112.94172 5.21754 2.33243 -113.31756 771.62070
|
|
3835.0000 -117.76976 -113.41286 4.35690 2.31969 -113.48812 748.70146
|
|
3840.0000 -116.63612 -111.70685 4.92926 2.41794 -112.17253 837.85486
|
|
3845.0000 -117.80472 -112.59157 5.21315 2.41356 -112.23118 823.99889
|
|
3850.0000 -117.59828 -113.48558 4.11270 2.31920 -113.49476 771.00662
|
|
3855.0000 -118.52332 -113.31393 5.20938 2.30698 -113.65833 758.91604
|
|
3860.0000 -119.58374 -114.09977 5.48398 2.30458 -113.69047 767.45078
|
|
3865.0000 -119.39533 -114.16590 5.22942 2.24779 -114.45088 700.40891
|
|
3870.0000 -118.46511 -114.84181 3.62330 2.29410 -113.83086 727.52699
|
|
3875.0000 -118.06829 -113.79191 4.27637 2.22882 -114.70498 680.09844
|
|
3880.0000 -117.28156 -113.35647 3.92509 2.31513 -113.54923 726.25303
|
|
3885.0000 -117.75399 -113.65852 4.09546 2.32358 -113.43604 750.20111
|
|
3890.0000 -117.13450 -111.60474 5.52976 2.38245 -112.64778 778.01855
|
|
3895.0000 -118.13673 -113.33428 4.80245 2.37336 -112.76942 809.83658
|
|
3900.0000 -118.53000 -113.76371 4.76629 2.29565 -113.81006 750.32282
|
|
3905.0000 -118.89278 -113.78121 5.11156 2.29915 -113.76316 731.10733
|
|
3910.0000 -118.25006 -113.93263 4.31743 2.29058 -113.87792 762.27539
|
|
3915.0000 -118.75672 -114.84127 3.91545 2.27202 -114.12644 750.44453
|
|
3920.0000 -118.79450 -115.22752 3.56699 2.20400 -115.03727 675.94899
|
|
3925.0000 -118.85037 -113.64084 5.20954 2.24487 -114.49001 689.36208
|
|
3930.0000 -118.16302 -112.76933 5.39369 2.28527 -113.94899 732.46486
|
|
3935.0000 -119.37331 -115.07390 4.29941 2.28213 -113.99104 743.19896
|
|
3940.0000 -118.63430 -114.13226 4.50204 2.25455 -114.36035 721.74149
|
|
3945.0000 -117.78622 -113.52868 4.25755 2.31091 -113.60574 734.95291
|
|
3950.0000 -117.18935 -112.24440 4.94494 2.30751 -113.65121 744.04634
|
|
3955.0000 -118.04169 -112.96272 5.07897 2.39126 -112.52976 805.23627
|
|
3960.0000 -119.27412 -114.18899 5.08513 2.31637 -113.53256 764.21565
|
|
3965.0000 -118.16868 -112.70760 5.46108 2.32257 -113.44959 756.86334
|
|
3970.0000 -117.81459 -113.53609 4.27851 2.35111 -113.06739 806.86312
|
|
3975.0000 -118.76535 -112.55561 6.20974 2.33655 -113.26239 781.56181
|
|
3980.0000 -117.75571 -112.24478 5.51093 2.40021 -112.40994 842.53695
|
|
3985.0000 -117.80473 -112.59365 5.21108 2.36480 -112.88405 805.49302
|
|
3990.0000 -117.33243 -111.95224 5.38019 2.41351 -112.23186 831.05670
|
|
3995.0000 -117.14463 -113.40150 3.74313 2.37204 -112.78714 797.08501
|
|
4000.0000 -118.62111 -114.57306 4.04804 2.31944 -113.49147 723.48929
|
|
FREEZING PROCESS: loop number 17 T-loop= 740.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 740.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.94292 -0.45768 -0.43214
|
|
force_rgl> df(natom) -2.21083 0.20941 -0.56550
|
|
4005.0000 -118.39946 -113.15803 5.24143 2.31516 -113.54887 717.46398
|
|
4010.0000 -118.67645 -113.86670 4.80975 2.28873 -113.90266 710.73647
|
|
4015.0000 -118.89043 -113.38604 5.50439 2.33899 -113.22975 787.18727
|
|
4020.0000 -117.78386 -112.95697 4.82689 2.35518 -113.01297 764.52528
|
|
4025.0000 -117.97391 -114.07440 3.89951 2.31395 -113.56503 794.38422
|
|
4030.0000 -119.01106 -114.43272 4.57834 2.23421 -114.63271 707.58243
|
|
4035.0000 -118.61140 -114.05769 4.55372 2.27325 -114.11000 737.42672
|
|
4040.0000 -118.34966 -113.21572 5.13393 2.26410 -114.23253 711.80406
|
|
4045.0000 -118.07374 -113.39220 4.68154 2.31077 -113.60753 767.41150
|
|
4050.0000 -117.33587 -113.47526 3.86061 2.31978 -113.48688 744.23691
|
|
4055.0000 -118.06450 -113.05055 5.01395 2.28640 -113.93388 724.90939
|
|
4060.0000 -118.30776 -114.82567 3.48209 2.30707 -113.65708 734.91742
|
|
4065.0000 -118.06337 -113.78977 4.27361 2.22413 -114.76770 665.34298
|
|
4070.0000 -117.79115 -112.12318 5.66797 2.38494 -112.61444 825.03219
|
|
4075.0000 -116.70250 -111.34930 5.35320 2.39696 -112.45348 841.69461
|
|
4080.0000 -117.46509 -110.92324 6.54185 2.53927 -110.54784 870.72770
|
|
4085.0000 -118.27278 -113.17749 5.09529 2.39600 -112.46627 845.35792
|
|
4090.0000 -117.99640 -112.70835 5.28804 2.34901 -113.09560 785.37673
|
|
4095.0000 -117.78469 -112.30735 5.47734 2.39012 -112.54504 832.50006
|
|
4100.0000 -117.92991 -112.36131 5.56860 2.39699 -112.45311 819.58142
|
|
4105.0000 -117.90692 -112.03993 5.86700 2.41011 -112.27740 836.82289
|
|
4110.0000 -117.58353 -112.93503 4.64850 2.41724 -112.18184 837.46381
|
|
4115.0000 -118.64654 -113.91074 4.73579 2.34195 -113.19003 779.10467
|
|
4120.0000 -118.67306 -114.35328 4.31979 2.25927 -114.29720 723.89903
|
|
4125.0000 -119.16737 -114.87432 4.29305 2.23585 -114.61081 706.66610
|
|
4130.0000 -117.93172 -112.33307 5.59865 2.35596 -113.00246 794.31938
|
|
4135.0000 -118.82913 -114.66166 4.16746 2.26705 -114.19296 717.43028
|
|
4140.0000 -118.59213 -114.08452 4.50761 2.30224 -113.72187 742.50496
|
|
4145.0000 -118.91981 -114.35180 4.56801 2.26631 -114.20288 717.65290
|
|
4150.0000 -118.18993 -113.42361 4.76632 2.29394 -113.83289 727.06845
|
|
4155.0000 -118.24387 -113.76544 4.47843 2.30755 -113.65070 758.18944
|
|
4160.0000 -117.87893 -114.18315 3.69578 2.25764 -114.31905 719.95635
|
|
4165.0000 -118.11582 -114.25916 3.85666 2.27503 -114.08623 711.96939
|
|
4170.0000 -120.14462 -116.39489 3.74973 2.23449 -114.62903 686.27052
|
|
4175.0000 -118.52177 -113.61850 4.90327 2.22190 -114.79758 671.93523
|
|
4180.0000 -118.23590 -113.60382 4.63208 2.28801 -113.91231 739.51745
|
|
4185.0000 -118.56933 -113.52656 5.04278 2.34075 -113.20616 787.67521
|
|
4190.0000 -118.46382 -113.82713 4.63669 2.29852 -113.77158 754.95142
|
|
4195.0000 -119.25236 -114.82414 4.42822 2.30186 -113.72693 747.14844
|
|
4200.0000 -119.15824 -115.63043 3.52781 2.23537 -114.61730 670.76991
|
|
4205.0000 -118.80251 -114.16410 4.63841 2.24039 -114.55008 656.32819
|
|
4210.0000 -118.72863 -114.56893 4.15970 2.26024 -114.28419 714.83061
|
|
4215.0000 -118.84831 -113.99885 4.84946 2.27509 -114.08538 747.56224
|
|
4220.0000 -118.32694 -113.87084 4.45610 2.27959 -114.02507 732.83870
|
|
4225.0000 -118.90422 -113.64912 5.25511 2.29517 -113.81651 729.06723
|
|
4230.0000 -118.08166 -113.92234 4.15932 2.31928 -113.49367 765.61323
|
|
4235.0000 -118.16400 -113.64796 4.51604 2.27181 -114.12934 722.31393
|
|
4240.0000 -119.22863 -114.59437 4.63426 2.23106 -114.67495 664.38189
|
|
4245.0000 -117.87487 -113.85066 4.02421 2.26299 -114.24735 715.50815
|
|
4250.0000 -118.41113 -113.27506 5.13607 2.35668 -112.99279 787.38704
|
|
FREEZING PROCESS: loop number 18 T-loop= 715.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 715.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33013 -3.24044 7.23972
|
|
force_rgl> df(natom) -2.32794 0.91992 0.30762
|
|
4255.0000 -118.63880 -113.34786 5.29094 2.32915 -113.36152 760.99172
|
|
4260.0000 -118.99105 -113.56015 5.43091 2.32053 -113.47684 779.39000
|
|
4265.0000 -118.26711 -113.90237 4.36474 2.31287 -113.57950 723.05004
|
|
4270.0000 -119.03711 -114.04676 4.99034 2.24429 -114.49775 694.32581
|
|
4275.0000 -118.96813 -114.82860 4.13953 2.20840 -114.97838 660.05541
|
|
4280.0000 -118.62641 -113.16956 5.45685 2.24064 -114.54672 688.95607
|
|
4285.0000 -118.47920 -114.52316 3.95604 2.26891 -114.16811 693.92378
|
|
4290.0000 -117.56318 -113.39417 4.16901 2.30372 -113.70196 743.83140
|
|
4295.0000 -117.24245 -112.75814 4.48431 2.35484 -113.01744 781.58804
|
|
4300.0000 -118.68915 -113.73666 4.95249 2.34084 -113.20488 754.17451
|
|
4305.0000 -118.88644 -113.43751 5.44893 2.31221 -113.58827 761.97690
|
|
4310.0000 -119.56435 -114.14051 5.42384 2.25475 -114.35767 721.36788
|
|
4315.0000 -117.29713 -112.86086 4.43627 2.28849 -113.90592 736.70930
|
|
4320.0000 -117.92601 -112.80529 5.12072 2.38651 -112.59339 800.59157
|
|
4325.0000 -118.84685 -114.04895 4.79790 2.30219 -113.72249 754.66654
|
|
4330.0000 -119.22245 -113.67820 5.54425 2.28742 -113.92021 734.32795
|
|
4335.0000 -120.28611 -115.61934 4.66677 2.20578 -115.01345 693.17025
|
|
4340.0000 -119.02503 -114.40826 4.61677 2.21060 -114.94897 697.76323
|
|
4345.0000 -118.84827 -114.92646 3.92181 2.26038 -114.28228 725.19826
|
|
4350.0000 -118.69576 -114.07869 4.61707 2.28941 -113.89365 751.10008
|
|
4355.0000 -118.27583 -113.90608 4.36974 2.26856 -114.17284 714.83347
|
|
4360.0000 -119.26529 -114.55121 4.71408 2.25022 -114.41844 692.82432
|
|
4365.0000 -117.57657 -112.97118 4.60539 2.28148 -113.99980 726.59143
|
|
4370.0000 -118.29061 -113.56243 4.72818 2.32108 -113.46954 746.30221
|
|
4375.0000 -118.83342 -113.71390 5.11952 2.26032 -114.28313 718.89224
|
|
4380.0000 -119.92812 -115.22754 4.70058 2.22457 -114.76180 696.73188
|
|
4385.0000 -119.16729 -114.30037 4.86692 2.22015 -114.82108 678.33284
|
|
4390.0000 -119.67900 -114.68479 4.99421 2.28968 -113.88998 743.15489
|
|
4395.0000 -120.03196 -115.94146 4.09049 2.18279 -115.32125 659.07448
|
|
4400.0000 -118.60469 -114.97802 3.62668 2.16859 -115.51150 634.39353
|
|
4405.0000 -118.89290 -114.60071 4.29219 2.22243 -114.79054 697.59712
|
|
4410.0000 -118.41724 -113.43974 4.97750 2.25202 -114.39429 703.26727
|
|
4415.0000 -118.88863 -114.40444 4.48419 2.27437 -114.09498 741.55526
|
|
4420.0000 -119.38888 -115.07721 4.31167 2.23947 -114.56240 715.71704
|
|
4425.0000 -119.07362 -115.27647 3.79716 2.23672 -114.59911 671.46258
|
|
4430.0000 -119.26253 -114.82095 4.44157 2.19515 -115.15574 661.71676
|
|
4435.0000 -118.85122 -113.87462 4.97659 2.28322 -113.97649 722.63979
|
|
4440.0000 -118.17100 -113.48549 4.68551 2.33033 -113.34561 775.96744
|
|
4445.0000 -118.62439 -113.99771 4.62669 2.34202 -113.18915 753.93351
|
|
4450.0000 -118.61000 -113.94361 4.66638 2.27820 -114.04376 735.28085
|
|
4455.0000 -118.80464 -114.50768 4.29696 2.27155 -114.13277 732.62364
|
|
4460.0000 -118.94887 -113.75704 5.19183 2.26199 -114.26074 693.15601
|
|
4465.0000 -118.44241 -113.64308 4.79933 2.28560 -113.94463 761.07828
|
|
4470.0000 -118.64955 -114.01620 4.63336 2.28466 -113.95722 736.74069
|
|
4475.0000 -118.62333 -113.91950 4.70383 2.23540 -114.61681 697.67720
|
|
4480.0000 -118.86180 -114.45274 4.40907 2.26381 -114.23645 704.16899
|
|
4485.0000 -119.06897 -115.21178 3.85718 2.20525 -115.02053 686.62464
|
|
4490.0000 -118.14225 -113.30087 4.84139 2.21340 -114.91138 701.75592
|
|
4495.0000 -117.88996 -113.80729 4.08267 2.30104 -113.73783 755.14574
|
|
4500.0000 -118.90347 -113.81444 5.08903 2.29667 -113.79638 759.48668
|
|
FREEZING PROCESS: loop number 19 T-loop= 690.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 690.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.49620 -1.91216 0.81994
|
|
force_rgl> df(natom) -0.93911 1.62751 -0.78967
|
|
4505.0000 -119.51070 -114.95020 4.56049 2.28613 -113.93749 756.33631
|
|
4510.0000 -119.46762 -115.51706 3.95056 2.17596 -115.41282 617.79360
|
|
4515.0000 -119.85171 -116.26110 3.59061 2.13851 -115.91418 619.92270
|
|
4520.0000 -119.96537 -115.44050 4.52488 2.14007 -115.89336 647.24135
|
|
4525.0000 -119.24173 -114.36123 4.88051 2.21269 -114.92100 688.27758
|
|
4530.0000 -118.58562 -114.51044 4.07519 2.24329 -114.51112 713.13424
|
|
4535.0000 -119.35477 -114.41660 4.93817 2.26020 -114.28471 690.01044
|
|
4540.0000 -118.93147 -114.30799 4.62348 2.23093 -114.67669 693.90148
|
|
4545.0000 -118.68819 -114.24862 4.43958 2.22615 -114.74066 696.52973
|
|
4550.0000 -119.14413 -114.46579 4.67834 2.26765 -114.18501 730.72669
|
|
4555.0000 -118.85630 -114.29517 4.56113 2.23491 -114.62342 685.22630
|
|
4560.0000 -118.10716 -114.20869 3.89848 2.29050 -113.87900 738.62402
|
|
4565.0000 -119.42219 -115.43604 3.98615 2.23928 -114.56495 693.33861
|
|
4570.0000 -117.77299 -114.61250 3.16050 2.25913 -114.29911 676.88375
|
|
4575.0000 -119.07484 -114.42883 4.64601 2.25449 -114.36116 697.85112
|
|
4580.0000 -118.45147 -113.41827 5.03319 2.27301 -114.11325 743.32158
|
|
4585.0000 -118.85163 -114.52238 4.32925 2.29016 -113.88360 717.98939
|
|
4590.0000 -119.00213 -113.93620 5.06593 2.30339 -113.70635 742.75824
|
|
4595.0000 -119.18093 -114.95197 4.22896 2.22603 -114.74236 676.48817
|
|
4600.0000 -118.87593 -114.61200 4.26393 2.23625 -114.60539 692.33738
|
|
4605.0000 -118.26442 -113.44719 4.81723 2.27825 -114.04301 717.32610
|
|
4610.0000 -119.00194 -114.91075 4.09119 2.25740 -114.32228 721.48973
|
|
4615.0000 -120.14197 -116.15525 3.98672 2.17550 -115.41894 680.75138
|
|
4620.0000 -119.62532 -115.76785 3.85747 2.13539 -115.95599 606.12835
|
|
4625.0000 -119.73807 -115.83098 3.90708 2.15450 -115.70011 631.12653
|
|
4630.0000 -118.86496 -113.65396 5.21100 2.23650 -114.60216 721.87503
|
|
4635.0000 -119.24276 -114.99691 4.24585 2.26825 -114.17695 711.94046
|
|
4640.0000 -119.70398 -115.88731 3.81667 2.20944 -114.96449 651.38621
|
|
4645.0000 -119.85323 -115.69666 4.15657 2.14360 -115.84614 618.44423
|
|
4650.0000 -118.85160 -114.71407 4.13753 2.18196 -115.33246 646.31142
|
|
4655.0000 -119.56866 -114.63166 4.93700 2.24782 -114.45050 700.23075
|
|
4660.0000 -118.66985 -113.53092 5.13893 2.27809 -114.04526 748.66181
|
|
4665.0000 -119.50163 -115.41840 4.08323 2.22041 -114.81755 676.02446
|
|
4670.0000 -118.55032 -114.05935 4.49096 2.17094 -115.48005 656.08135
|
|
4675.0000 -119.18185 -115.25983 3.92202 2.26067 -114.27847 717.27833
|
|
4680.0000 -119.38248 -114.14522 5.23727 2.23189 -114.66379 683.92752
|
|
4685.0000 -118.04914 -113.48856 4.56058 2.33085 -113.33874 781.37546
|
|
4690.0000 -118.32378 -114.19165 4.13213 2.31145 -113.59855 743.82600
|
|
4695.0000 -118.07506 -114.61279 3.46226 2.26182 -114.26304 713.96260
|
|
4700.0000 -117.96976 -113.45944 4.51032 2.31256 -113.58359 746.68146
|
|
4705.0000 -117.73173 -113.34507 4.38666 2.27880 -114.03571 727.55017
|
|
4710.0000 -118.12225 -113.46746 4.65479 2.31724 -113.52091 744.58179
|
|
4715.0000 -119.59211 -115.20847 4.38364 2.23577 -114.61184 696.69220
|
|
4720.0000 -118.55008 -115.10002 3.45006 2.19763 -115.12263 685.12952
|
|
4725.0000 -119.49555 -114.86352 4.63204 2.18211 -115.33045 631.72953
|
|
4730.0000 -118.07538 -113.67652 4.39886 2.24262 -114.52014 683.68194
|
|
4735.0000 -118.64541 -114.02752 4.61789 2.25796 -114.31475 719.32605
|
|
4740.0000 -119.67874 -115.58341 4.09533 2.19492 -115.15891 669.35175
|
|
4745.0000 -119.18467 -114.64706 4.53761 2.19309 -115.18343 646.81338
|
|
4750.0000 -118.76234 -114.51476 4.24757 2.20235 -115.05944 661.32334
|
|
FREEZING PROCESS: loop number 20 T-loop= 665.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 665.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.49964 1.64231 -2.39968
|
|
force_rgl> df(natom) 1.14383 1.00548 -2.43871
|
|
4755.0000 -118.68078 -115.47096 3.20982 2.16170 -115.60365 638.45542
|
|
4760.0000 -119.31175 -115.36642 3.94533 2.15199 -115.73377 645.52837
|
|
4765.0000 -118.76324 -114.50338 4.25986 2.25166 -114.39912 709.37612
|
|
4770.0000 -118.72076 -114.38441 4.33634 2.26272 -114.25104 710.65787
|
|
4775.0000 -119.73986 -115.20126 4.53860 2.26969 -114.15763 742.93708
|
|
4780.0000 -119.79673 -115.20157 4.59516 2.18231 -115.32767 669.73849
|
|
4785.0000 -119.82238 -116.39823 3.42416 2.17169 -115.46992 640.74955
|
|
4790.0000 -120.10829 -116.36053 3.74777 2.12426 -116.10512 601.88112
|
|
4795.0000 -119.56602 -115.71351 3.85251 2.11975 -116.16545 604.12655
|
|
4800.0000 -118.08396 -113.70670 4.37726 2.20749 -114.99060 668.44927
|
|
4805.0000 -119.04379 -115.20167 3.84212 2.23811 -114.58054 704.28431
|
|
4810.0000 -118.84275 -114.44835 4.39440 2.24055 -114.54783 687.93747
|
|
4815.0000 -119.06851 -114.85693 4.21158 2.22586 -114.74465 674.63015
|
|
4820.0000 -118.84963 -114.34951 4.50012 2.22233 -114.79185 636.22616
|
|
4825.0000 -119.65227 -115.90183 3.75044 2.21547 -114.88374 667.13733
|
|
4830.0000 -118.67456 -114.80450 3.87006 2.19172 -115.20177 647.13027
|
|
4835.0000 -117.60185 -112.88332 4.71853 2.28315 -113.97743 718.73866
|
|
4840.0000 -118.45560 -113.16184 5.29376 2.35644 -112.99603 779.80070
|
|
4845.0000 -118.89528 -115.40927 3.48601 2.28233 -113.98847 716.17938
|
|
4850.0000 -119.73192 -115.97437 3.75754 2.17474 -115.42907 630.26195
|
|
4855.0000 -118.68459 -114.35987 4.32472 2.22381 -114.77202 715.00291
|
|
4860.0000 -120.15682 -115.24318 4.91364 2.22997 -114.68961 724.61339
|
|
4865.0000 -118.41627 -114.59148 3.82478 2.18267 -115.32296 637.89203
|
|
4870.0000 -118.82776 -114.60069 4.22707 2.23411 -114.63406 693.58978
|
|
4875.0000 -119.65066 -114.89825 4.75241 2.21794 -114.85068 700.27802
|
|
4880.0000 -120.28644 -116.20396 4.08247 2.17849 -115.37887 665.60617
|
|
4885.0000 -121.29643 -117.07330 4.22313 2.09626 -116.47995 658.77233
|
|
4890.0000 -119.56763 -116.24522 3.32241 2.08279 -116.66038 623.49641
|
|
4895.0000 -119.24947 -115.54196 3.70752 2.12411 -116.10711 604.98331
|
|
4900.0000 -120.57958 -117.14749 3.43210 2.11871 -116.17938 601.19456
|
|
4905.0000 -120.38018 -116.17032 4.20987 2.10549 -116.35633 591.88786
|
|
4910.0000 -119.44082 -116.57747 2.86335 2.10299 -116.38983 598.21148
|
|
4915.0000 -119.44815 -115.16497 4.28319 2.17932 -115.36777 651.59841
|
|
4920.0000 -120.13596 -115.50718 4.62878 2.18520 -115.28910 654.25897
|
|
4925.0000 -118.28916 -114.53875 3.75042 2.18637 -115.27344 666.68619
|
|
4930.0000 -120.45412 -116.21076 4.24336 2.14956 -115.76623 632.63908
|
|
4935.0000 -119.41396 -115.59021 3.82376 2.12592 -116.08280 597.98214
|
|
4940.0000 -118.16195 -114.49031 3.67164 2.21965 -114.82772 685.13368
|
|
4945.0000 -118.87017 -113.84198 5.02818 2.23345 -114.64297 709.48740
|
|
4950.0000 -119.74449 -115.69465 4.04984 2.25243 -114.38877 732.51810
|
|
4955.0000 -118.87556 -114.69649 4.17907 2.21327 -114.91314 667.61773
|
|
4960.0000 -118.52091 -114.37133 4.14957 2.22164 -114.80112 692.09362
|
|
4965.0000 -119.99907 -115.83506 4.16400 2.21033 -114.95258 676.76990
|
|
4970.0000 -119.19006 -114.41950 4.77055 2.15433 -115.70244 608.66962
|
|
4975.0000 -119.28247 -114.82563 4.45684 2.24250 -114.52180 715.12368
|
|
4980.0000 -118.53563 -114.78955 3.74607 2.18769 -115.25567 642.25444
|
|
4985.0000 -118.90224 -114.50029 4.40195 2.22898 -114.70282 707.04247
|
|
4990.0000 -118.98038 -115.06720 3.91318 2.23080 -114.67837 695.66714
|
|
4995.0000 -119.08418 -114.99268 4.09150 2.21983 -114.82536 668.79232
|
|
5000.0000 -117.79536 -112.70382 5.09154 2.33971 -113.22004 776.51764
|
|
FREEZING PROCESS: loop number 21 T-loop= 640.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 640.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.31540 1.02895 0.79750
|
|
force_rgl> df(natom) 1.67906 2.62685 2.06445
|
|
5005.0000 -119.35660 -114.96694 4.38966 2.30615 -113.66948 754.38103
|
|
5010.0000 -119.99448 -115.41886 4.57562 2.22112 -114.80811 712.93857
|
|
5015.0000 -119.82167 -114.37330 5.44837 2.22030 -114.81908 700.81142
|
|
5020.0000 -119.36488 -114.80819 4.55669 2.24101 -114.54175 691.76231
|
|
5025.0000 -120.11826 -116.25562 3.86264 2.09941 -116.43776 589.81830
|
|
5030.0000 -121.29216 -117.78887 3.50329 2.05964 -116.97033 574.16646
|
|
5035.0000 -120.08196 -116.08017 4.00180 2.07659 -116.74334 577.35031
|
|
5040.0000 -119.66431 -116.33817 3.32614 2.13492 -115.96234 630.48138
|
|
5045.0000 -119.14161 -115.28079 3.86082 2.16596 -115.54661 624.62223
|
|
5050.0000 -120.15948 -115.73899 4.42049 2.13934 -115.90319 600.40609
|
|
5055.0000 -119.96826 -116.09080 3.87746 2.15318 -115.71775 663.88414
|
|
5060.0000 -120.15075 -116.41947 3.73129 2.09320 -116.52100 583.02533
|
|
5065.0000 -120.15019 -115.58211 4.56808 2.12782 -116.05744 598.91029
|
|
5070.0000 -119.46480 -115.72518 3.73962 2.20884 -114.97248 630.79997
|
|
5075.0000 -118.97738 -114.76022 4.21716 2.22243 -114.79051 669.92820
|
|
5080.0000 -119.58024 -115.60629 3.97395 2.21746 -114.85709 670.16898
|
|
5085.0000 -119.88924 -115.44786 4.44138 2.17053 -115.48546 618.16617
|
|
5090.0000 -119.25185 -115.16103 4.09082 2.21257 -114.92256 675.55256
|
|
5095.0000 -118.84093 -113.14863 5.69231 2.26941 -114.16147 721.35545
|
|
5100.0000 -119.86960 -115.05694 4.81267 2.27651 -114.06640 719.07067
|
|
5105.0000 -119.23085 -114.52122 4.70963 2.19976 -115.09403 677.39232
|
|
5110.0000 -119.99647 -115.48551 4.51096 2.19538 -115.15276 637.00869
|
|
5115.0000 -119.23916 -114.78096 4.45820 2.20198 -115.06430 692.70923
|
|
5120.0000 -119.53016 -115.74331 3.78685 2.20689 -114.99858 698.74558
|
|
5125.0000 -119.37187 -115.23344 4.13844 2.18366 -115.30969 660.21068
|
|
5130.0000 -119.88417 -115.83015 4.05402 2.20301 -115.05049 706.91395
|
|
5135.0000 -120.39631 -116.34770 4.04860 2.12365 -116.11326 604.40728
|
|
5140.0000 -119.87305 -116.04064 3.83241 2.11017 -116.29369 600.82129
|
|
5145.0000 -119.98560 -116.74247 3.24313 2.10083 -116.41886 589.19434
|
|
5150.0000 -119.50080 -115.95500 3.54580 2.12092 -116.14977 609.57628
|
|
5155.0000 -118.97574 -114.75404 4.22170 2.15858 -115.64553 635.93037
|
|
5160.0000 -119.96478 -115.87781 4.08697 2.16264 -115.59109 654.14675
|
|
5165.0000 -119.72449 -115.56647 4.15802 2.13049 -116.02167 630.90669
|
|
5170.0000 -119.67913 -115.70169 3.97744 2.17204 -115.46519 689.94791
|
|
5175.0000 -119.95087 -116.23761 3.71326 2.14729 -115.79668 635.79036
|
|
5180.0000 -120.03510 -115.81017 4.22493 2.13827 -115.91748 627.45538
|
|
5185.0000 -120.39404 -116.35051 4.04353 2.13036 -116.02339 597.65974
|
|
5190.0000 -119.74208 -115.95768 3.78440 2.15607 -115.67906 611.94115
|
|
5195.0000 -119.76701 -115.57443 4.19258 2.18111 -115.34387 640.47018
|
|
5200.0000 -118.49303 -114.32205 4.17098 2.22670 -114.73338 670.06817
|
|
5205.0000 -117.39035 -113.29432 4.09603 2.31590 -113.53894 746.28695
|
|
5210.0000 -118.87585 -114.32810 4.54775 2.27375 -114.10326 732.17372
|
|
5215.0000 -119.40302 -115.50199 3.90103 2.21399 -114.90352 651.29233
|
|
5220.0000 -119.62815 -115.71530 3.91285 2.15064 -115.75188 599.56260
|
|
5225.0000 -119.41195 -115.70820 3.70375 2.17731 -115.39465 643.87508
|
|
5230.0000 -119.53827 -115.00947 4.52880 2.19219 -115.19539 671.30257
|
|
5235.0000 -119.88792 -116.19084 3.69708 2.17571 -115.41611 626.47503
|
|
5240.0000 -119.98798 -116.13511 3.85287 2.16591 -115.54733 635.81720
|
|
5245.0000 -118.66135 -114.40853 4.25282 2.18720 -115.26223 637.10169
|
|
5250.0000 -119.33364 -115.66656 3.66708 2.17424 -115.43585 646.62949
|
|
FREEZING PROCESS: loop number 22 T-loop= 615.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 615.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.15229 1.38709 0.17060
|
|
force_rgl> df(natom) 1.48526 -0.20917 1.01476
|
|
5255.0000 -119.67595 -116.32845 3.34749 2.15599 -115.68013 605.14675
|
|
5260.0000 -119.87718 -115.37497 4.50221 2.14694 -115.80139 597.83726
|
|
5265.0000 -119.91631 -116.45563 3.46068 2.15838 -115.64814 603.13555
|
|
5270.0000 -118.96950 -115.48913 3.48037 2.14553 -115.82020 604.76065
|
|
5275.0000 -119.75292 -115.64489 4.10803 2.19130 -115.20733 649.25937
|
|
5280.0000 -120.35136 -116.95389 3.39746 2.08814 -116.58870 581.74584
|
|
5285.0000 -119.99378 -116.75773 3.23605 2.09922 -116.44035 594.85187
|
|
5290.0000 -120.53126 -116.57014 3.96111 2.11988 -116.16369 616.28710
|
|
5295.0000 -120.56338 -117.17536 3.38802 2.09469 -116.50100 591.72469
|
|
5300.0000 -120.56207 -116.79135 3.77072 2.09348 -116.51722 562.67953
|
|
5305.0000 -120.26629 -115.54839 4.71790 2.12509 -116.09395 604.07904
|
|
5310.0000 -119.27255 -115.54267 3.72988 2.17727 -115.39518 640.84149
|
|
5315.0000 -119.54428 -115.24531 4.29897 2.13869 -115.91186 630.30252
|
|
5320.0000 -120.25223 -115.64926 4.60297 2.18811 -115.25004 664.04825
|
|
5325.0000 -119.60228 -115.89994 3.70234 2.13860 -115.91310 618.32283
|
|
5330.0000 -120.49401 -116.78476 3.70925 2.10299 -116.38981 588.28653
|
|
5335.0000 -119.90657 -116.66370 3.24286 2.09239 -116.53179 576.52835
|
|
5340.0000 -120.41260 -116.26519 4.14741 2.07085 -116.82026 579.59601
|
|
5345.0000 -120.54663 -117.02924 3.51739 2.06763 -116.86341 564.81985
|
|
5350.0000 -120.34108 -116.51300 3.82809 2.05932 -116.97460 592.88788
|
|
5355.0000 -120.30919 -116.65575 3.65344 2.09462 -116.50201 593.43718
|
|
5360.0000 -119.96580 -116.33052 3.63528 2.09419 -116.50765 587.66332
|
|
5365.0000 -119.55969 -116.25037 3.30932 2.10468 -116.36723 555.26789
|
|
5370.0000 -120.69098 -116.68302 4.00796 2.08102 -116.68409 568.22294
|
|
5375.0000 -119.00193 -115.02297 3.97896 2.14917 -115.77150 607.57880
|
|
5380.0000 -120.25406 -116.19085 4.06321 2.16852 -115.51239 617.69798
|
|
5385.0000 -120.35396 -115.95519 4.39876 2.16500 -115.55953 642.14852
|
|
5390.0000 -119.49757 -115.90868 3.58889 2.14590 -115.81534 600.30751
|
|
5395.0000 -120.08818 -115.28087 4.80731 2.20148 -115.07104 671.32251
|
|
5400.0000 -119.22503 -114.68653 4.53850 2.22184 -114.79836 685.29689
|
|
5405.0000 -119.38877 -114.42878 4.95999 2.23956 -114.56110 676.39177
|
|
5410.0000 -118.69135 -114.94521 3.74614 2.22806 -114.71507 683.81261
|
|
5415.0000 -119.34347 -115.97474 3.36873 2.14200 -115.86751 619.02907
|
|
5420.0000 -119.71145 -115.91688 3.79457 2.11241 -116.26378 596.27180
|
|
5425.0000 -119.46870 -115.34599 4.12271 2.18489 -115.29318 638.18861
|
|
5430.0000 -120.12064 -116.68523 3.43541 2.12889 -116.04302 619.04127
|
|
5435.0000 -118.89349 -115.60429 3.28921 2.09842 -116.45113 596.77588
|
|
5440.0000 -119.39102 -115.15824 4.23278 2.16722 -115.52975 619.78037
|
|
5445.0000 -120.03400 -115.96514 4.06885 2.16583 -115.54840 623.29478
|
|
5450.0000 -118.98599 -115.58317 3.40282 2.16886 -115.50789 636.74675
|
|
5455.0000 -119.77681 -115.54534 4.23146 2.11000 -116.29606 591.43115
|
|
5460.0000 -119.57915 -115.47619 4.10296 2.18571 -115.28217 674.39676
|
|
5465.0000 -119.20089 -115.62312 3.57777 2.15308 -115.71911 605.91664
|
|
5470.0000 -120.15982 -116.21489 3.94493 2.14926 -115.77031 622.22204
|
|
5475.0000 -120.20131 -115.89102 4.31029 2.10577 -116.35266 586.30338
|
|
5480.0000 -119.64354 -115.87230 3.77124 2.13462 -115.96627 598.84932
|
|
5485.0000 -120.39320 -115.76076 4.63244 2.10759 -116.32825 606.82092
|
|
5490.0000 -120.70044 -116.78586 3.91458 2.13008 -116.02713 625.67890
|
|
5495.0000 -120.35568 -116.76635 3.58934 2.08007 -116.69676 615.43828
|
|
5500.0000 -119.66920 -116.19408 3.47512 2.10707 -116.33522 602.88213
|
|
FREEZING PROCESS: loop number 23 T-loop= 590.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 590.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07971 0.35480 -0.05910
|
|
force_rgl> df(natom) 1.36185 -0.56774 0.56562
|
|
5505.0000 -119.86919 -115.52737 4.34182 2.14417 -115.83843 631.39284
|
|
5510.0000 -120.87454 -117.20319 3.67135 2.10096 -116.41711 584.81985
|
|
5515.0000 -120.37404 -116.71249 3.66154 2.06398 -116.91227 553.05100
|
|
5520.0000 -120.91112 -116.42232 4.48880 2.07897 -116.71150 596.74196
|
|
5525.0000 -120.28052 -116.60965 3.67087 2.11615 -116.21360 614.76529
|
|
5530.0000 -120.47806 -116.74821 3.72985 2.07001 -116.83152 567.07449
|
|
5535.0000 -120.64684 -116.72193 3.92491 2.09425 -116.50684 601.68771
|
|
5540.0000 -120.13954 -116.33700 3.80254 2.09372 -116.51403 560.93530
|
|
5545.0000 -120.21027 -116.37914 3.83114 2.08622 -116.61448 575.29409
|
|
5550.0000 -121.05708 -116.72170 4.33538 2.10381 -116.37887 611.29669
|
|
5555.0000 -119.88011 -115.98884 3.89126 2.10627 -116.34593 628.11410
|
|
5560.0000 -120.63075 -117.27460 3.35616 2.08642 -116.61169 581.94379
|
|
5565.0000 -120.39982 -116.21246 4.18736 2.08222 -116.66797 575.68769
|
|
5570.0000 -119.46871 -116.11598 3.35273 2.14735 -115.79588 617.37290
|
|
5575.0000 -120.52235 -116.46255 4.05980 2.14138 -115.87576 603.24627
|
|
5580.0000 -119.20670 -115.45376 3.75294 2.13691 -115.93562 578.51291
|
|
5585.0000 -120.09597 -115.87108 4.22489 2.12685 -116.07032 609.09854
|
|
5590.0000 -119.38037 -115.43419 3.94617 2.13271 -115.99191 604.84493
|
|
5595.0000 -119.45063 -115.00356 4.44707 2.18259 -115.32399 627.59597
|
|
5600.0000 -120.90265 -117.20923 3.69342 2.14301 -115.85403 618.53103
|
|
5605.0000 -120.65860 -117.26553 3.39307 2.04421 -117.17698 540.67092
|
|
5610.0000 -120.61604 -117.49604 3.12000 2.00989 -117.63656 501.23759
|
|
5615.0000 -120.54038 -116.55438 3.98600 2.03308 -117.32604 540.67838
|
|
5620.0000 -120.65505 -117.46232 3.19273 2.05976 -116.96871 552.81865
|
|
5625.0000 -120.82348 -117.34530 3.47818 2.04219 -117.20397 545.46170
|
|
5630.0000 -120.16024 -116.54282 3.61742 2.07605 -116.75062 577.06729
|
|
5635.0000 -120.60044 -116.30759 4.29285 2.12311 -116.12044 612.42446
|
|
5640.0000 -119.08210 -115.70293 3.37917 2.16353 -115.57923 624.05313
|
|
5645.0000 -119.23691 -116.29518 2.94173 2.15534 -115.68890 616.26798
|
|
5650.0000 -120.11132 -116.23002 3.88130 2.13123 -116.01166 614.71860
|
|
5655.0000 -120.00600 -116.77243 3.23357 2.10931 -116.30526 610.57214
|
|
5660.0000 -119.93197 -116.45547 3.47650 2.10633 -116.34521 597.74574
|
|
5665.0000 -121.02641 -117.53746 3.48895 2.10886 -116.31132 613.21326
|
|
5670.0000 -119.95066 -116.42955 3.52110 2.05032 -117.09520 576.17574
|
|
5675.0000 -120.00160 -115.95986 4.04174 2.06818 -116.85594 599.84314
|
|
5680.0000 -120.79340 -116.74947 4.04393 2.11629 -116.21184 633.17882
|
|
5685.0000 -120.32641 -116.24693 4.07948 2.11261 -116.26104 590.93482
|
|
5690.0000 -120.57149 -116.85328 3.71821 2.09704 -116.46950 581.93117
|
|
5695.0000 -120.06655 -116.33633 3.73021 2.08973 -116.56740 580.73447
|
|
5700.0000 -119.93951 -117.18599 2.75352 2.08796 -116.59115 589.57961
|
|
5705.0000 -120.24067 -117.15380 3.08687 2.06252 -116.93173 544.84884
|
|
5710.0000 -121.22833 -117.83585 3.39248 1.99662 -117.81427 525.66607
|
|
5715.0000 -120.27933 -117.44009 2.83924 2.04953 -117.10569 568.75813
|
|
5720.0000 -120.91482 -117.55485 3.35997 2.02439 -117.44243 540.91465
|
|
5725.0000 -121.39610 -117.08727 4.30884 2.02228 -117.47060 518.94116
|
|
5730.0000 -120.22670 -115.98973 4.23696 2.09696 -116.47067 593.97347
|
|
5735.0000 -121.63945 -117.96459 3.67486 2.03615 -117.28492 568.36296
|
|
5740.0000 -120.74324 -116.86436 3.87888 2.02368 -117.45183 556.84621
|
|
5745.0000 -120.93379 -117.47000 3.46379 2.02540 -117.42879 541.86425
|
|
5750.0000 -122.27531 -117.94325 4.33206 2.00402 -117.71517 576.21585
|
|
FREEZING PROCESS: loop number 24 T-loop= 565.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 565.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33194 -0.95877 0.18151
|
|
force_rgl> df(natom) -1.08397 -1.67299 1.13334
|
|
5755.0000 -121.36339 -117.30667 4.05672 1.95396 -118.38552 532.14118
|
|
5760.0000 -120.94078 -117.74419 3.19659 1.99498 -117.83623 524.12235
|
|
5765.0000 -120.39557 -116.76961 3.62596 2.01555 -117.56079 536.68989
|
|
5770.0000 -120.84654 -117.50591 3.34062 2.04820 -117.12353 550.77854
|
|
5775.0000 -121.32760 -117.79957 3.52802 2.02237 -117.46948 554.13616
|
|
5780.0000 -121.28346 -118.40442 2.87904 1.98334 -117.99211 499.57773
|
|
5785.0000 -120.24504 -115.99551 4.24953 2.01455 -117.57410 521.47050
|
|
5790.0000 -120.55161 -116.64765 3.90397 2.08699 -116.60411 584.45618
|
|
5795.0000 -120.76536 -116.99861 3.76675 2.05358 -117.05154 553.70941
|
|
5800.0000 -120.60662 -116.93244 3.67418 2.08157 -116.67666 570.53071
|
|
5805.0000 -120.23737 -115.65979 4.57757 2.12085 -116.15071 628.03588
|
|
5810.0000 -119.96796 -115.71734 4.25062 2.12162 -116.14047 606.24361
|
|
5815.0000 -120.66736 -116.95859 3.70877 2.09700 -116.47012 588.52282
|
|
5820.0000 -120.89652 -117.72995 3.16656 2.04354 -117.18598 560.53683
|
|
5825.0000 -121.05517 -117.22906 3.82611 2.03204 -117.33992 575.46817
|
|
5830.0000 -120.04298 -116.47542 3.56756 2.08561 -116.62255 596.80326
|
|
5835.0000 -120.60636 -117.67532 2.93104 2.03868 -117.25097 562.97029
|
|
5840.0000 -121.30387 -117.67603 3.62784 1.99506 -117.83517 530.04614
|
|
5845.0000 -120.71012 -116.70437 4.00575 2.04287 -117.19490 545.57149
|
|
5850.0000 -120.81360 -117.29045 3.52315 2.05882 -116.98135 556.82181
|
|
5855.0000 -120.45896 -117.42264 3.03632 2.02951 -117.37384 521.00893
|
|
5860.0000 -121.27988 -118.01758 3.26230 2.02732 -117.40314 534.15978
|
|
5865.0000 -121.87969 -118.47872 3.40098 1.97921 -118.04735 540.09283
|
|
5870.0000 -120.77125 -118.17352 2.59774 1.97265 -118.13521 515.03321
|
|
5875.0000 -120.60282 -117.64966 2.95316 1.99778 -117.79866 544.10627
|
|
5880.0000 -120.41259 -116.70349 3.70910 2.06522 -116.89561 602.31063
|
|
5885.0000 -121.41864 -116.98579 4.43285 2.05377 -117.04890 574.90827
|
|
5890.0000 -119.78824 -116.30012 3.48811 2.09041 -116.55836 609.06277
|
|
5895.0000 -119.89896 -115.85652 4.04243 2.06704 -116.87126 565.54555
|
|
5900.0000 -119.49011 -115.56744 3.92267 2.14270 -115.85807 611.81391
|
|
5905.0000 -119.51236 -115.91375 3.59862 2.15433 -115.70235 636.80269
|
|
5910.0000 -120.34693 -116.83105 3.51588 2.09552 -116.48994 599.98759
|
|
5915.0000 -119.43647 -116.06614 3.37033 2.08258 -116.66323 583.32268
|
|
5920.0000 -120.56459 -117.33370 3.23089 2.06882 -116.84742 543.63518
|
|
5925.0000 -120.73791 -116.80675 3.93115 2.03687 -117.27519 548.82658
|
|
5930.0000 -119.89756 -116.57132 3.32624 2.08301 -116.65741 574.91480
|
|
5935.0000 -120.27385 -116.60999 3.66386 2.04251 -117.19967 534.61974
|
|
5940.0000 -120.11490 -116.63157 3.48334 2.07723 -116.73481 554.51188
|
|
5945.0000 -119.92043 -116.79865 3.12178 2.10483 -116.36530 588.89393
|
|
5950.0000 -119.40759 -115.77120 3.63638 2.09436 -116.50543 576.33186
|
|
5955.0000 -119.40502 -116.00270 3.40232 2.12368 -116.11281 594.16526
|
|
5960.0000 -120.28299 -116.61827 3.66472 2.11800 -116.18889 594.19548
|
|
5965.0000 -120.14762 -116.58733 3.56029 2.05725 -117.00231 558.51669
|
|
5970.0000 -120.54887 -117.07551 3.47336 2.08932 -116.57289 568.13115
|
|
5975.0000 -120.71522 -116.87723 3.83799 2.06084 -116.95422 540.27231
|
|
5980.0000 -119.85330 -116.39939 3.45391 2.12357 -116.11430 581.54973
|
|
5985.0000 -119.95143 -116.43841 3.51303 2.11643 -116.20989 591.31812
|
|
5990.0000 -119.15298 -115.19550 3.95747 2.15539 -115.68828 633.97545
|
|
5995.0000 -121.25438 -117.24636 4.00801 2.07691 -116.73906 569.43035
|
|
6000.0000 -119.86786 -116.66905 3.19881 2.10403 -116.37592 579.99987
|
|
FREEZING PROCESS: loop number 25 T-loop= 540.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 540.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.75766 -1.37421 3.43339
|
|
force_rgl> df(natom) -0.49773 1.88133 -1.50092
|
|
6005.0000 -121.04269 -117.15117 3.89152 2.05165 -117.07739 533.59850
|
|
6010.0000 -120.74526 -117.33221 3.41305 2.06515 -116.89653 579.86839
|
|
6015.0000 -121.06511 -118.09666 2.96844 2.02827 -117.39038 550.98030
|
|
6020.0000 -120.55333 -117.32268 3.23064 1.99714 -117.80720 508.50320
|
|
6025.0000 -120.03261 -116.80963 3.22298 2.04318 -117.19077 545.77793
|
|
6030.0000 -120.61862 -116.73585 3.88278 2.04863 -117.11773 540.79009
|
|
6035.0000 -119.59456 -116.04575 3.54881 2.10751 -116.32932 581.23029
|
|
6040.0000 -120.15427 -116.64710 3.50717 2.12756 -116.06081 615.78600
|
|
6045.0000 -120.74017 -117.64158 3.09859 2.05701 -117.00551 531.71771
|
|
6050.0000 -121.05025 -118.06859 2.98167 1.97878 -118.05316 473.20863
|
|
6055.0000 -120.37727 -117.09602 3.28125 2.01941 -117.50904 517.21060
|
|
6060.0000 -120.41406 -117.74393 2.67014 2.01629 -117.55084 503.55529
|
|
6065.0000 -120.04190 -117.55934 2.48255 2.02070 -117.49175 516.65096
|
|
6070.0000 -121.72770 -117.94536 3.78234 2.00517 -117.69967 527.86219
|
|
6075.0000 -121.10360 -117.30263 3.80097 2.00731 -117.67102 526.90308
|
|
6080.0000 -120.53303 -117.22300 3.31003 2.02041 -117.49566 535.08476
|
|
6085.0000 -120.46253 -117.34420 3.11832 2.02831 -117.38983 551.00909
|
|
6090.0000 -121.54768 -117.96133 3.58636 2.01054 -117.62789 513.56958
|
|
6095.0000 -121.28890 -117.21941 4.06949 1.99215 -117.87404 516.94687
|
|
6100.0000 -120.43659 -116.88709 3.54951 2.06092 -116.95321 559.88481
|
|
6105.0000 -120.55214 -116.60778 3.94436 2.10110 -116.41514 584.58056
|
|
6110.0000 -119.50325 -116.53396 2.96929 2.09290 -116.52494 588.26803
|
|
6115.0000 -120.25072 -116.78496 3.46576 2.06341 -116.91985 556.00817
|
|
6120.0000 -120.78806 -117.00236 3.78570 2.05598 -117.01938 552.93050
|
|
6125.0000 -120.61652 -117.70490 2.91162 2.03627 -117.28332 531.69687
|
|
6130.0000 -120.37365 -117.49042 2.88322 2.03575 -117.29019 503.86105
|
|
6135.0000 -120.27631 -116.35210 3.92420 2.04958 -117.10511 513.54879
|
|
6140.0000 -120.75684 -117.26299 3.49385 2.07746 -116.73179 553.44498
|
|
6145.0000 -121.07155 -118.06882 3.00274 2.03201 -117.34029 551.03111
|
|
6150.0000 -120.41654 -117.00699 3.40955 2.02102 -117.48753 534.73758
|
|
6155.0000 -120.93531 -116.98455 3.95076 2.10622 -116.34666 580.20972
|
|
6160.0000 -120.39272 -117.43814 2.95459 2.04914 -117.11091 565.59535
|
|
6165.0000 -121.51974 -117.91489 3.60485 2.02405 -117.44695 533.10015
|
|
6170.0000 -120.87079 -117.57664 3.29415 1.99541 -117.83038 539.86023
|
|
6175.0000 -120.84321 -116.92470 3.91850 2.04185 -117.20852 560.16248
|
|
6180.0000 -121.57553 -118.05348 3.52205 2.05026 -117.09598 565.42629
|
|
6185.0000 -120.66179 -117.20291 3.45888 2.02105 -117.48713 510.77166
|
|
6190.0000 -119.20834 -115.38159 3.82676 2.09379 -116.51310 579.54206
|
|
6195.0000 -120.22367 -116.17948 4.04419 2.17166 -115.47036 646.66314
|
|
6200.0000 -120.72658 -116.47862 4.24796 2.11723 -116.19914 570.34232
|
|
6205.0000 -120.44050 -116.96349 3.47700 2.09205 -116.53637 562.96128
|
|
6210.0000 -120.25747 -116.57979 3.67768 2.10674 -116.33965 608.02783
|
|
6215.0000 -120.15509 -116.11857 4.03652 2.10574 -116.35299 617.64424
|
|
6220.0000 -120.20570 -117.43478 2.77091 2.07039 -116.82635 579.06483
|
|
6225.0000 -120.46043 -116.73661 3.72382 2.03556 -117.29277 522.92780
|
|
6230.0000 -120.26931 -116.70200 3.56730 2.07919 -116.70858 562.67792
|
|
6235.0000 -120.11508 -116.52762 3.58746 2.06838 -116.85326 551.39501
|
|
6240.0000 -120.58169 -117.34798 3.23371 2.03864 -117.25156 546.22399
|
|
6245.0000 -120.96025 -117.79235 3.16790 2.01307 -117.59390 494.09564
|
|
6250.0000 -120.70841 -117.35338 3.35503 2.02083 -117.48997 496.00123
|
|
FREEZING PROCESS: loop number 26 T-loop= 515.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 515.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.29020 1.94888 -1.83033
|
|
force_rgl> df(natom) 0.94533 3.50311 -0.44201
|
|
6255.0000 -119.66909 -117.01569 2.65340 2.08894 -116.57800 534.40618
|
|
6260.0000 -121.35916 -117.57376 3.78540 2.04199 -117.20675 549.72731
|
|
6265.0000 -121.08783 -117.50650 3.58133 2.00134 -117.75097 514.05482
|
|
6270.0000 -120.87913 -117.97129 2.90784 2.01666 -117.54593 517.56056
|
|
6275.0000 -120.95898 -118.26154 2.69745 1.94868 -118.45616 464.86645
|
|
6280.0000 -121.43650 -117.70699 3.72951 1.97492 -118.10484 488.47139
|
|
6285.0000 -120.77173 -118.12618 2.64556 1.98907 -117.91535 502.04445
|
|
6290.0000 -121.28953 -117.69470 3.59483 2.00561 -117.69380 517.65623
|
|
6295.0000 -121.43844 -117.41808 4.02036 2.05156 -117.07851 575.54891
|
|
6300.0000 -121.68068 -118.85989 2.82079 1.98051 -118.02998 495.55713
|
|
6305.0000 -121.12695 -117.76045 3.36650 1.98249 -118.00342 511.92127
|
|
6310.0000 -120.88343 -117.73590 3.14753 1.99089 -117.89090 528.53716
|
|
6315.0000 -121.29592 -118.31593 2.97999 1.99406 -117.84854 517.97150
|
|
6320.0000 -120.64082 -117.73511 2.90571 1.97499 -118.10392 458.89430
|
|
6325.0000 -121.66856 -118.04169 3.62687 1.99309 -117.86147 492.45716
|
|
6330.0000 -120.50065 -117.24616 3.25448 1.99375 -117.85270 547.43458
|
|
6335.0000 -120.17568 -117.05725 3.11843 2.07896 -116.71160 590.62282
|
|
6340.0000 -120.81352 -117.30671 3.50681 2.06586 -116.88711 585.01232
|
|
6345.0000 -121.22178 -118.69238 2.52940 2.00619 -117.68605 510.78727
|
|
6350.0000 -121.38925 -118.32732 3.06194 1.94309 -118.53097 468.79152
|
|
6355.0000 -121.01281 -117.98449 3.02832 2.01598 -117.55500 507.74445
|
|
6360.0000 -121.50428 -118.19373 3.31055 1.97193 -118.14484 487.03716
|
|
6365.0000 -120.97688 -118.45041 2.52647 1.97985 -118.03883 492.43494
|
|
6370.0000 -121.89953 -118.28545 3.61408 1.94760 -118.47069 479.20649
|
|
6375.0000 -121.38927 -117.55053 3.83874 1.98685 -117.94503 511.78788
|
|
6380.0000 -121.49457 -117.54219 3.95238 1.99223 -117.87307 554.66205
|
|
6385.0000 -121.77883 -118.79177 2.98706 1.93884 -118.58790 495.78208
|
|
6390.0000 -122.06682 -118.35631 3.71050 1.94355 -118.52487 501.08295
|
|
6395.0000 -121.78826 -118.79955 2.98871 1.95373 -118.38856 525.55406
|
|
6400.0000 -120.99613 -117.94778 3.04835 1.94057 -118.56476 513.60546
|
|
6405.0000 -121.60114 -117.78350 3.81764 2.03589 -117.28843 589.43150
|
|
6410.0000 -121.28759 -118.03506 3.25253 2.01897 -117.51496 548.00804
|
|
6415.0000 -121.52819 -117.79294 3.73525 1.98897 -117.91671 543.42026
|
|
6420.0000 -121.28593 -118.06333 3.22260 1.96810 -118.19612 516.06906
|
|
6425.0000 -120.89776 -117.56245 3.33530 1.99508 -117.83487 502.71514
|
|
6430.0000 -121.23230 -117.96683 3.26547 2.03080 -117.35654 531.69737
|
|
6435.0000 -121.46679 -118.36799 3.09880 1.95453 -118.37781 478.20485
|
|
6440.0000 -121.73990 -118.13664 3.60327 1.92939 -118.71451 460.39333
|
|
6445.0000 -120.83485 -117.80094 3.03391 1.97981 -118.03935 509.61726
|
|
6450.0000 -121.43325 -118.23932 3.19393 1.95981 -118.30715 491.42261
|
|
6455.0000 -121.66334 -118.77466 2.88868 1.92841 -118.72753 511.75666
|
|
6460.0000 -121.55033 -118.85436 2.69596 1.91287 -118.93572 492.44941
|
|
6465.0000 -122.49434 -118.76829 3.72606 1.93285 -118.66812 515.60581
|
|
6470.0000 -121.73668 -117.65068 4.08600 1.96371 -118.25486 555.47545
|
|
6475.0000 -120.96235 -117.98465 2.97770 1.94439 -118.51360 530.32414
|
|
6480.0000 -122.08674 -118.11167 3.97507 1.95742 -118.33909 550.71388
|
|
6485.0000 -122.20062 -118.86359 3.33703 1.92823 -118.72996 523.98036
|
|
6490.0000 -122.59702 -119.34409 3.25293 1.92808 -118.73203 524.50866
|
|
6495.0000 -122.20240 -119.13847 3.06393 1.87275 -119.47293 462.70152
|
|
6500.0000 -122.04107 -118.17328 3.86779 1.90414 -119.05261 498.68247
|
|
FREEZING PROCESS: loop number 27 T-loop= 490.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 490.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73479 2.29709 2.43419
|
|
force_rgl> df(natom) 1.46156 1.26859 -1.13002
|
|
6505.0000 -120.86936 -117.38513 3.48423 1.99173 -117.87965 558.34551
|
|
6510.0000 -122.32959 -119.35712 2.97247 1.94281 -118.53471 535.07986
|
|
6515.0000 -122.73315 -119.72448 3.00867 1.83945 -119.91886 441.80420
|
|
6520.0000 -122.55250 -119.94447 2.60803 1.84082 -119.90048 439.79948
|
|
6525.0000 -121.70167 -118.69110 3.01056 1.87035 -119.50498 451.27004
|
|
6530.0000 -121.75108 -117.99944 3.75164 1.94499 -118.50557 535.26984
|
|
6535.0000 -121.98247 -118.59424 3.38823 1.94607 -118.49105 515.70847
|
|
6540.0000 -121.56268 -118.48799 3.07468 1.92642 -118.75420 449.50684
|
|
6545.0000 -121.52418 -118.75820 2.76598 1.92944 -118.71378 474.42665
|
|
6550.0000 -121.56068 -118.65818 2.90249 1.94352 -118.52521 496.50159
|
|
6555.0000 -121.13318 -118.40819 2.72500 1.94708 -118.47762 480.67639
|
|
6560.0000 -120.92649 -117.72082 3.20567 1.95941 -118.31247 475.59326
|
|
6565.0000 -120.53388 -117.71240 2.82148 2.02900 -117.38061 539.68792
|
|
6570.0000 -120.65022 -117.67757 2.97266 1.97891 -118.05135 493.33722
|
|
6575.0000 -120.89461 -118.24408 2.65053 1.99477 -117.83901 481.17038
|
|
6580.0000 -120.70117 -117.19976 3.50141 1.96216 -118.27560 476.87201
|
|
6585.0000 -120.49840 -118.10064 2.39776 1.99996 -117.76955 505.53260
|
|
6590.0000 -121.06528 -118.07899 2.98629 1.95402 -118.38470 489.82563
|
|
6595.0000 -120.98015 -118.30420 2.67594 1.96171 -118.28163 460.08585
|
|
6600.0000 -120.67934 -117.56114 3.11820 1.96591 -118.22551 475.54077
|
|
6605.0000 -121.34649 -118.23453 3.11197 1.97833 -118.05910 490.38922
|
|
6610.0000 -121.38676 -118.82196 2.56480 1.95733 -118.34031 454.05338
|
|
6615.0000 -121.47613 -118.16668 3.30945 1.95638 -118.35308 469.35725
|
|
6620.0000 -120.52045 -117.61481 2.90564 1.99553 -117.82886 498.12932
|
|
6625.0000 -121.56509 -118.67428 2.89080 1.93179 -118.68239 453.15722
|
|
6630.0000 -121.80584 -118.58257 3.22327 1.92113 -118.82504 445.41351
|
|
6635.0000 -121.65461 -118.66199 2.99262 1.94751 -118.47188 474.95867
|
|
6640.0000 -121.72773 -118.19391 3.53381 1.93837 -118.59423 448.40265
|
|
6645.0000 -121.20847 -118.42237 2.78610 1.96586 -118.22610 504.79712
|
|
6650.0000 -122.49915 -119.89488 2.60427 1.87953 -119.38213 427.00645
|
|
6655.0000 -121.49035 -118.10265 3.38770 1.90228 -119.07752 452.26886
|
|
6660.0000 -121.97238 -118.73737 3.23501 1.94126 -118.55546 494.15781
|
|
6665.0000 -121.48341 -118.22560 3.25780 1.94099 -118.55912 476.97670
|
|
6670.0000 -121.35896 -117.59357 3.76539 2.00439 -117.71021 532.68994
|
|
6675.0000 -121.45913 -118.41376 3.04537 1.98981 -117.90538 533.69465
|
|
6680.0000 -121.24407 -118.57785 2.66621 1.93544 -118.63350 465.48943
|
|
6685.0000 -121.30980 -118.13762 3.17217 1.94011 -118.57086 476.13823
|
|
6690.0000 -121.18700 -118.29995 2.88705 1.96304 -118.26390 470.65472
|
|
6695.0000 -121.27542 -118.02475 3.25067 1.97077 -118.16039 484.15983
|
|
6700.0000 -121.25596 -118.32975 2.92622 1.96304 -118.26385 482.97769
|
|
6705.0000 -121.30451 -118.53682 2.76769 1.97520 -118.10110 484.53896
|
|
6710.0000 -121.41310 -118.19951 3.21360 1.98292 -117.99764 498.26464
|
|
6715.0000 -121.78628 -119.25217 2.53412 1.92861 -118.72486 448.24770
|
|
6720.0000 -121.07533 -118.13248 2.94285 1.94418 -118.51645 452.25385
|
|
6725.0000 -120.98034 -117.42629 3.55405 1.98612 -117.95486 512.64157
|
|
6730.0000 -121.41677 -118.27650 3.14027 1.99732 -117.80481 530.42438
|
|
6735.0000 -121.43232 -118.44040 2.99191 1.97350 -118.12376 520.95589
|
|
6740.0000 -121.56307 -118.56983 2.99324 1.96439 -118.24575 499.69689
|
|
6745.0000 -121.01532 -117.85791 3.15741 1.96629 -118.22030 475.93838
|
|
6750.0000 -121.67404 -118.53258 3.14146 1.96170 -118.28181 460.83802
|
|
FREEZING PROCESS: loop number 28 T-loop= 465.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 465.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.28145 1.35448 2.27310
|
|
force_rgl> df(natom) -1.61434 -1.22084 0.73029
|
|
6755.0000 -121.80557 -118.82577 2.97980 1.96263 -118.26930 463.99418
|
|
6760.0000 -122.09219 -119.44468 2.64752 1.89030 -119.23795 409.49539
|
|
6765.0000 -121.20905 -118.28827 2.92078 1.88883 -119.25760 402.88688
|
|
6770.0000 -121.47904 -118.49066 2.98837 1.95737 -118.33986 432.15506
|
|
6775.0000 -121.12380 -118.59791 2.52589 1.94885 -118.45385 443.86710
|
|
6780.0000 -121.30941 -118.65593 2.65349 1.93485 -118.64138 452.57367
|
|
6785.0000 -121.50885 -118.78379 2.72507 1.93716 -118.61037 466.98913
|
|
6790.0000 -121.21192 -118.53107 2.68085 1.92685 -118.74847 476.39910
|
|
6795.0000 -121.77777 -118.83057 2.94720 1.94479 -118.50829 486.70918
|
|
6800.0000 -121.84494 -119.24807 2.59688 1.88918 -119.25286 430.54367
|
|
6805.0000 -122.06874 -118.91656 3.15218 1.90467 -119.04546 432.76100
|
|
6810.0000 -121.21872 -118.50810 2.71061 1.92386 -118.78851 467.62672
|
|
6815.0000 -121.13478 -118.48654 2.64824 1.93525 -118.63603 470.72334
|
|
6820.0000 -121.75035 -119.63806 2.11229 1.89151 -119.22171 457.15772
|
|
6825.0000 -122.36838 -118.96906 3.39932 1.89878 -119.12434 461.80356
|
|
6830.0000 -122.42609 -119.69978 2.72632 1.85970 -119.64772 458.63882
|
|
6835.0000 -122.30103 -119.22217 3.07886 1.87716 -119.41383 474.59799
|
|
6840.0000 -122.85008 -119.89888 2.95121 1.87074 -119.49987 469.96325
|
|
6845.0000 -122.50202 -119.71297 2.78905 1.85014 -119.77573 452.91766
|
|
6850.0000 -123.09414 -120.39232 2.70181 1.81843 -120.20032 417.42901
|
|
6855.0000 -122.55513 -119.58071 2.97442 1.83774 -119.94175 451.70165
|
|
6860.0000 -122.27449 -119.27401 3.00048 1.86512 -119.57504 462.10433
|
|
6865.0000 -122.56704 -118.68766 3.87939 1.90249 -119.07465 496.73826
|
|
6870.0000 -121.78613 -119.01717 2.76896 1.91727 -118.87673 489.20721
|
|
6875.0000 -122.19023 -119.57585 2.61437 1.87831 -119.39847 464.05657
|
|
6880.0000 -122.10298 -119.55428 2.54869 1.84814 -119.80245 448.51483
|
|
6885.0000 -122.47751 -119.35575 3.12176 1.87086 -119.49816 455.62245
|
|
6890.0000 -121.93181 -119.23468 2.69714 1.87728 -119.41221 476.77507
|
|
6895.0000 -122.67332 -119.28942 3.38389 1.87332 -119.46523 468.43936
|
|
6900.0000 -121.92639 -119.22002 2.70636 1.87783 -119.40489 462.14606
|
|
6905.0000 -122.47488 -119.73634 2.73854 1.85874 -119.66051 454.02861
|
|
6910.0000 -122.94201 -120.40478 2.53723 1.82968 -120.04963 428.83647
|
|
6915.0000 -122.97618 -120.14092 2.83526 1.83208 -120.01756 437.23860
|
|
6920.0000 -122.21958 -119.34269 2.87689 1.89176 -119.21829 477.22253
|
|
6925.0000 -122.09916 -119.08685 3.01231 1.89002 -119.24162 487.66694
|
|
6930.0000 -121.78739 -118.95531 2.83208 1.91624 -118.89055 496.00506
|
|
6935.0000 -121.48928 -119.00358 2.48570 1.89790 -119.13610 452.69710
|
|
6940.0000 -122.73740 -119.64505 3.09236 1.88640 -119.29013 451.58547
|
|
6945.0000 -121.81223 -119.45047 2.36176 1.88767 -119.27312 456.45657
|
|
6950.0000 -121.35425 -118.64700 2.70725 1.90973 -118.97769 470.91115
|
|
6955.0000 -121.91598 -118.74935 3.16663 1.91748 -118.87401 474.63345
|
|
6960.0000 -122.26763 -119.05749 3.21014 1.93326 -118.66260 482.57253
|
|
6965.0000 -122.11574 -119.08935 3.02639 1.89373 -119.19203 466.15756
|
|
6970.0000 -121.54880 -118.83661 2.71219 1.88266 -119.34024 436.04492
|
|
6975.0000 -122.58008 -120.18082 2.39925 1.88339 -119.33037 441.65739
|
|
6980.0000 -122.60168 -119.84905 2.75263 1.84831 -119.80011 423.80504
|
|
6985.0000 -122.07545 -119.33375 2.74170 1.85829 -119.66657 440.68347
|
|
6990.0000 -122.03273 -118.91174 3.12099 1.88532 -119.30455 462.99561
|
|
6995.0000 -121.32345 -118.31312 3.01033 1.94797 -118.46565 463.74897
|
|
7000.0000 -121.24734 -118.25486 2.99248 1.97601 -118.09015 497.38775
|
|
FREEZING PROCESS: loop number 29 T-loop= 440.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 440.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.05113 2.93684 1.47134
|
|
force_rgl> df(natom) -2.09307 -0.86735 -1.67391
|
|
7005.0000 -121.94150 -118.77806 3.16344 1.91351 -118.92712 452.76813
|
|
7010.0000 -122.38733 -118.61667 3.77066 1.90898 -118.98775 463.96980
|
|
7015.0000 -122.27122 -119.30437 2.96685 1.90685 -119.01626 462.71578
|
|
7020.0000 -121.73422 -118.34181 3.39241 1.90314 -119.06601 456.74411
|
|
7025.0000 -121.90664 -118.71194 3.19470 1.92728 -118.74268 466.13524
|
|
7030.0000 -121.77380 -118.89354 2.88026 1.93813 -118.59741 482.21244
|
|
7035.0000 -121.23539 -118.46805 2.76734 1.92848 -118.72661 476.56171
|
|
7040.0000 -121.80890 -119.17056 2.63834 1.89751 -119.14137 452.28052
|
|
7045.0000 -122.71369 -119.77926 2.93443 1.89648 -119.15512 482.61727
|
|
7050.0000 -123.04837 -120.23610 2.81227 1.85034 -119.77296 425.08966
|
|
7055.0000 -122.18269 -119.70018 2.48251 1.85079 -119.76690 417.92991
|
|
7060.0000 -122.20153 -119.60911 2.59243 1.84202 -119.88443 409.15880
|
|
7065.0000 -122.28878 -119.27050 3.01828 1.87126 -119.49283 426.05402
|
|
7070.0000 -122.44818 -119.35143 3.09674 1.88504 -119.30832 454.30482
|
|
7075.0000 -122.49246 -120.16333 2.32913 1.84318 -119.86890 409.47904
|
|
7080.0000 -122.06754 -119.39831 2.66923 1.84795 -119.80505 420.75152
|
|
7085.0000 -121.70589 -118.86892 2.83697 1.91839 -118.86180 450.93891
|
|
7090.0000 -121.66042 -118.90806 2.75237 1.92085 -118.82877 434.27276
|
|
7095.0000 -121.88494 -119.10435 2.78059 1.90322 -119.06488 432.09675
|
|
7100.0000 -122.32689 -118.79771 3.52918 1.91792 -118.86803 472.88408
|
|
7105.0000 -122.57756 -119.74791 2.82965 1.87383 -119.45840 440.99958
|
|
7110.0000 -121.75996 -118.64721 3.11275 1.89245 -119.20913 449.19041
|
|
7115.0000 -121.44786 -118.45793 2.98993 1.91941 -118.84806 466.73905
|
|
7120.0000 -122.11631 -119.52011 2.59620 1.93129 -118.68907 448.89224
|
|
7125.0000 -121.16261 -117.81013 3.35248 1.92542 -118.76757 456.90920
|
|
7130.0000 -121.20902 -117.82438 3.38463 2.00590 -117.68990 528.55126
|
|
7135.0000 -120.51106 -117.57016 2.94091 1.98872 -117.91996 510.71039
|
|
7140.0000 -121.01299 -117.78356 3.22943 1.99864 -117.78713 502.79278
|
|
7145.0000 -120.65454 -118.04144 2.61309 2.00704 -117.67472 504.67309
|
|
7150.0000 -121.11549 -118.38591 2.72958 1.97135 -118.15265 473.00745
|
|
7155.0000 -121.76168 -118.54294 3.21874 1.96757 -118.20316 486.41503
|
|
7160.0000 -122.01605 -119.10635 2.90970 1.92933 -118.71531 455.31662
|
|
7165.0000 -122.21688 -119.32947 2.88741 1.87458 -119.44844 410.86428
|
|
7170.0000 -122.16623 -119.21595 2.95027 1.85061 -119.76935 380.54727
|
|
7175.0000 -121.95661 -119.08881 2.86780 1.90751 -119.00749 445.73578
|
|
7180.0000 -121.49428 -118.76738 2.72690 1.90295 -119.06846 448.19030
|
|
7185.0000 -122.47857 -119.66511 2.81345 1.89417 -119.18603 446.61202
|
|
7190.0000 -122.60131 -119.54467 3.05663 1.88187 -119.35073 420.16730
|
|
7195.0000 -122.00740 -119.31196 2.69544 1.87612 -119.42776 441.63178
|
|
7200.0000 -122.04620 -119.40390 2.64230 1.86649 -119.55679 434.58131
|
|
7205.0000 -121.57961 -119.10307 2.47654 1.88833 -119.26425 455.69950
|
|
7210.0000 -121.91982 -118.97833 2.94149 1.91950 -118.84694 437.42998
|
|
7215.0000 -122.44587 -119.62504 2.82082 1.89432 -119.18413 469.57827
|
|
7220.0000 -122.09129 -119.22050 2.87079 1.85456 -119.71643 427.42676
|
|
7225.0000 -122.04537 -119.38977 2.65559 1.87457 -119.44852 447.11170
|
|
7230.0000 -122.64192 -120.39820 2.24372 1.84211 -119.88322 417.87018
|
|
7235.0000 -122.53698 -120.44306 2.09391 1.81359 -120.26509 401.10698
|
|
7240.0000 -122.97173 -120.43261 2.53912 1.82470 -120.11634 402.31528
|
|
7245.0000 -122.51364 -119.55214 2.96149 1.85640 -119.69187 425.65588
|
|
7250.0000 -121.79260 -119.14631 2.64629 1.88230 -119.34505 454.28513
|
|
FREEZING PROCESS: loop number 30 T-loop= 415.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 415.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.52612 -2.27786 0.20052
|
|
force_rgl> df(natom) 2.21649 3.29513 -1.66644
|
|
7255.0000 -122.28462 -120.09447 2.19015 1.86478 -119.57958 431.39654
|
|
7260.0000 -121.95713 -119.35637 2.60076 1.85620 -119.69452 428.82208
|
|
7265.0000 -122.48056 -119.95696 2.52360 1.84313 -119.86949 419.76185
|
|
7270.0000 -122.50514 -119.59300 2.91214 1.84521 -119.84163 436.52364
|
|
7275.0000 -122.85101 -120.47788 2.37314 1.81849 -120.19948 401.55745
|
|
7280.0000 -122.83169 -120.19176 2.63994 1.81778 -120.20903 397.30149
|
|
7285.0000 -122.57213 -119.95916 2.61296 1.81994 -120.18003 400.96474
|
|
7290.0000 -122.30790 -119.74959 2.55831 1.85757 -119.67617 434.40322
|
|
7295.0000 -122.48653 -119.64188 2.84465 1.85596 -119.69769 430.58840
|
|
7300.0000 -122.49708 -119.61347 2.88361 1.86662 -119.55498 434.09407
|
|
7305.0000 -122.52761 -119.57197 2.95565 1.84301 -119.87116 410.76749
|
|
7310.0000 -122.56612 -120.00465 2.56146 1.85247 -119.74445 424.12132
|
|
7315.0000 -122.21255 -119.71095 2.50161 1.85338 -119.73225 415.91059
|
|
7320.0000 -122.60517 -119.56329 3.04188 1.82813 -120.07037 389.03114
|
|
7325.0000 -122.43831 -119.63364 2.80466 1.89389 -119.18977 456.67220
|
|
7330.0000 -122.98795 -120.24002 2.74793 1.84611 -119.82964 427.57144
|
|
7335.0000 -122.95919 -119.92768 3.03151 1.81712 -120.21777 394.98281
|
|
7340.0000 -122.84364 -119.90015 2.94349 1.82565 -120.10366 410.85122
|
|
7345.0000 -122.81388 -119.95340 2.86048 1.84583 -119.83335 428.71784
|
|
7350.0000 -122.71443 -119.92440 2.79004 1.84714 -119.81582 415.25161
|
|
7355.0000 -122.65974 -120.20685 2.45289 1.84884 -119.79308 424.19440
|
|
7360.0000 -122.28413 -119.75276 2.53137 1.83653 -119.95789 411.97688
|
|
7365.0000 -123.13411 -120.23004 2.90407 1.83508 -119.97734 411.08704
|
|
7370.0000 -123.27110 -120.72125 2.54985 1.80962 -120.31829 392.07230
|
|
7375.0000 -122.87038 -120.15742 2.71296 1.79654 -120.49346 383.50781
|
|
7380.0000 -122.41736 -119.53050 2.88686 1.83652 -119.95810 415.24423
|
|
7385.0000 -122.39650 -119.83497 2.56153 1.86411 -119.58865 439.50840
|
|
7390.0000 -123.09361 -120.49182 2.60178 1.81806 -120.20526 385.56390
|
|
7395.0000 -123.17431 -120.37013 2.80418 1.78866 -120.59890 366.75534
|
|
7400.0000 -122.14283 -119.36311 2.77972 1.86176 -119.62008 441.48150
|
|
7405.0000 -122.54668 -119.63693 2.90975 1.88329 -119.33182 464.33951
|
|
7410.0000 -122.50193 -119.62263 2.87930 1.86763 -119.54151 442.54081
|
|
7415.0000 -122.92298 -119.99969 2.92329 1.84988 -119.77913 425.39178
|
|
7420.0000 -122.42340 -119.97407 2.44933 1.82590 -120.10032 405.94149
|
|
7425.0000 -122.87411 -120.37138 2.50273 1.81588 -120.23448 394.09702
|
|
7430.0000 -123.28925 -120.57056 2.71868 1.81315 -120.27100 394.13151
|
|
7435.0000 -123.10844 -120.39318 2.71526 1.80718 -120.35097 388.89575
|
|
7440.0000 -122.49869 -120.14726 2.35143 1.81576 -120.23609 395.12171
|
|
7445.0000 -122.54326 -119.51452 3.02874 1.85161 -119.75601 408.11261
|
|
7450.0000 -121.95488 -119.52011 2.43478 1.89195 -119.21586 445.23769
|
|
7455.0000 -122.49371 -120.01483 2.47888 1.83555 -119.97097 395.89281
|
|
7460.0000 -122.08740 -119.46957 2.61783 1.85228 -119.74706 421.82370
|
|
7465.0000 -122.27801 -119.82018 2.45783 1.86560 -119.56860 428.31568
|
|
7470.0000 -122.22415 -119.73566 2.48849 1.84304 -119.87073 410.57846
|
|
7475.0000 -122.49707 -120.13418 2.36289 1.84877 -119.79396 414.31831
|
|
7480.0000 -122.63354 -120.28331 2.35023 1.81977 -120.18233 391.40179
|
|
7485.0000 -122.48215 -119.89164 2.59051 1.80685 -120.35541 382.15782
|
|
7490.0000 -122.74751 -120.25600 2.49150 1.86034 -119.63914 427.25020
|
|
7495.0000 -122.98455 -120.57732 2.40723 1.78979 -120.58381 369.44483
|
|
7500.0000 -122.54218 -119.79286 2.74932 1.79746 -120.48107 376.49782
|
|
FREEZING PROCESS: loop number 31 T-loop= 390.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 390.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.16210 -0.74513 -0.25893
|
|
force_rgl> df(natom) -2.34267 -0.21872 1.79197
|
|
7505.0000 -122.62321 -119.93903 2.68419 1.82867 -120.06315 417.76816
|
|
7510.0000 -123.10166 -120.44994 2.65172 1.80941 -120.32102 394.07042
|
|
7515.0000 -122.33473 -119.58590 2.74883 1.83210 -120.01721 420.92176
|
|
7520.0000 -122.15483 -119.32518 2.82966 1.87705 -119.41531 459.35853
|
|
7525.0000 -122.88349 -120.43422 2.44927 1.82985 -120.04733 408.42193
|
|
7530.0000 -122.97741 -120.31698 2.66043 1.79816 -120.47170 380.44970
|
|
7535.0000 -123.03854 -120.46253 2.57601 1.82941 -120.05319 413.52653
|
|
7540.0000 -123.10800 -120.95933 2.14867 1.77663 -120.76006 351.00425
|
|
7545.0000 -123.23879 -120.44848 2.79032 1.78500 -120.64793 370.46665
|
|
7550.0000 -122.63902 -119.77982 2.85920 1.85370 -119.72795 443.93908
|
|
7555.0000 -122.12773 -119.67105 2.45667 1.86028 -119.63987 438.36827
|
|
7560.0000 -122.97296 -120.12099 2.85197 1.84084 -119.90015 424.78663
|
|
7565.0000 -122.54824 -120.25232 2.29592 1.79541 -120.50847 369.00354
|
|
7570.0000 -123.37253 -120.76449 2.60804 1.81550 -120.23954 395.20813
|
|
7575.0000 -122.34703 -120.19291 2.15412 1.78395 -120.66196 367.67731
|
|
7580.0000 -122.25503 -120.15443 2.10060 1.83435 -119.98709 409.39726
|
|
7585.0000 -122.78402 -120.41416 2.36987 1.81307 -120.27206 401.87439
|
|
7590.0000 -122.78165 -120.27534 2.50630 1.78320 -120.67201 367.44440
|
|
7595.0000 -122.72316 -120.21523 2.50793 1.81573 -120.23646 397.80124
|
|
7600.0000 -123.15929 -121.02008 2.13921 1.79971 -120.45096 384.77119
|
|
7605.0000 -123.27319 -120.77560 2.49758 1.76062 -120.97433 346.30233
|
|
7610.0000 -122.89032 -120.03440 2.85592 1.78361 -120.66651 369.07090
|
|
7615.0000 -122.61513 -120.29240 2.32273 1.79197 -120.55466 385.10064
|
|
7620.0000 -123.25627 -120.52467 2.73160 1.81498 -120.24645 399.56409
|
|
7625.0000 -122.70476 -120.31424 2.39052 1.81729 -120.21557 391.86062
|
|
7630.0000 -122.95161 -120.41426 2.53735 1.82591 -120.10012 408.35865
|
|
7635.0000 -122.80521 -120.61026 2.19495 1.81659 -120.22490 393.83451
|
|
7640.0000 -122.99204 -120.57549 2.41655 1.80957 -120.31889 396.94676
|
|
7645.0000 -122.56864 -119.96509 2.60355 1.84510 -119.84317 418.80346
|
|
7650.0000 -122.99143 -120.67541 2.31602 1.83277 -120.00822 411.88575
|
|
7655.0000 -123.16337 -120.93593 2.22744 1.76168 -120.96019 344.99793
|
|
7660.0000 -122.85805 -120.10341 2.75464 1.81825 -120.20265 405.46495
|
|
7665.0000 -122.50590 -119.76398 2.74192 1.83065 -120.03669 412.15719
|
|
7670.0000 -122.36102 -119.67001 2.69101 1.84584 -119.83321 430.89268
|
|
7675.0000 -122.91849 -119.67238 3.24611 1.85903 -119.65663 438.18298
|
|
7680.0000 -122.47108 -120.10701 2.36406 1.85181 -119.75332 431.64500
|
|
7685.0000 -122.94914 -120.95138 1.99776 1.80856 -120.33248 395.75401
|
|
7690.0000 -122.73908 -120.30526 2.43382 1.78902 -120.59416 369.95552
|
|
7695.0000 -123.13642 -119.88041 3.25602 1.82435 -120.12106 408.09864
|
|
7700.0000 -122.51124 -119.85099 2.66025 1.84383 -119.86018 412.03261
|
|
7705.0000 -122.05996 -119.39913 2.66083 1.84915 -119.78892 427.04434
|
|
7710.0000 -123.10581 -120.66404 2.44177 1.81832 -120.20176 400.87545
|
|
7715.0000 -122.93836 -120.45052 2.48785 1.78348 -120.66830 364.71072
|
|
7720.0000 -122.41856 -119.50494 2.91362 1.84282 -119.87367 425.11759
|
|
7725.0000 -122.23013 -119.92425 2.30588 1.84492 -119.84558 422.22842
|
|
7730.0000 -121.57414 -118.69770 2.87644 1.88620 -119.29274 451.24869
|
|
7735.0000 -122.63822 -120.50022 2.13799 1.88000 -119.37578 436.70425
|
|
7740.0000 -122.39192 -119.40387 2.98806 1.86942 -119.51756 433.04561
|
|
7745.0000 -122.55667 -119.82328 2.73339 1.86331 -119.59933 428.33201
|
|
7750.0000 -122.59328 -119.76211 2.83117 1.85431 -119.71989 422.27922
|
|
FREEZING PROCESS: loop number 32 T-loop= 365.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 365.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.70778 -0.39871 -0.35374
|
|
force_rgl> df(natom) 0.21128 0.46696 -0.83009
|
|
7755.0000 -123.00091 -120.72521 2.27570 1.80640 -120.36141 377.08238
|
|
7760.0000 -123.06303 -120.83185 2.23119 1.77984 -120.71701 348.27775
|
|
7765.0000 -122.36930 -119.71015 2.65915 1.80205 -120.41964 367.42649
|
|
7770.0000 -122.56109 -120.23771 2.32338 1.83104 -120.03141 395.28742
|
|
7775.0000 -122.62582 -119.74751 2.87831 1.82811 -120.07063 381.30958
|
|
7780.0000 -122.31010 -119.79423 2.51587 1.83464 -119.98319 402.42879
|
|
7785.0000 -122.75576 -120.54737 2.20839 1.80615 -120.36476 384.73859
|
|
7790.0000 -122.47718 -120.39339 2.08379 1.80515 -120.37812 389.98617
|
|
7795.0000 -123.33477 -121.43441 1.90036 1.77626 -120.76494 357.56804
|
|
7800.0000 -122.96580 -120.89306 2.07275 1.74653 -121.16310 328.33705
|
|
7805.0000 -122.69571 -120.79472 1.90099 1.77634 -120.76388 352.88351
|
|
7810.0000 -122.90640 -120.54835 2.35805 1.77849 -120.73505 365.91582
|
|
7815.0000 -123.10490 -121.09323 2.01167 1.79607 -120.49973 381.87319
|
|
7820.0000 -123.40297 -121.29598 2.10699 1.73334 -121.33966 323.33390
|
|
7825.0000 -123.02585 -120.82404 2.20181 1.75222 -121.08683 334.27763
|
|
7830.0000 -122.72844 -120.24301 2.48543 1.79404 -120.52689 368.78201
|
|
7835.0000 -122.49879 -120.44517 2.05362 1.80511 -120.37867 379.16191
|
|
7840.0000 -122.65665 -120.49493 2.16173 1.81544 -120.24033 373.22771
|
|
7845.0000 -123.17744 -120.90678 2.27066 1.78416 -120.65911 362.37804
|
|
7850.0000 -122.90951 -120.60182 2.30769 1.79184 -120.55634 374.41612
|
|
7855.0000 -122.82853 -120.68423 2.14430 1.78802 -120.60742 367.66788
|
|
7860.0000 -123.14080 -121.01489 2.12591 1.75909 -120.99490 342.86996
|
|
7865.0000 -122.75723 -120.89380 1.86343 1.74030 -121.24652 328.81440
|
|
7870.0000 -122.76807 -120.13077 2.63730 1.79593 -120.50152 370.91606
|
|
7875.0000 -123.15907 -120.78970 2.36937 1.78691 -120.62236 367.43260
|
|
7880.0000 -122.81264 -120.78854 2.02410 1.77363 -120.80019 357.77157
|
|
7885.0000 -123.16772 -120.27439 2.89333 1.77813 -120.73996 369.49254
|
|
7890.0000 -123.08256 -120.87522 2.20733 1.80265 -120.41163 375.45346
|
|
7895.0000 -122.56187 -120.43697 2.12490 1.79670 -120.49121 377.11123
|
|
7900.0000 -123.22523 -121.15898 2.06625 1.78259 -120.68026 367.83884
|
|
7905.0000 -123.19148 -120.73771 2.45377 1.76697 -120.88938 354.40344
|
|
7910.0000 -122.72996 -120.87791 1.85205 1.76536 -120.91096 352.77784
|
|
7915.0000 -123.06277 -120.77080 2.29197 1.78040 -120.70951 366.03168
|
|
7920.0000 -123.05324 -120.91741 2.13583 1.76873 -120.86582 354.65563
|
|
7925.0000 -123.13787 -120.74924 2.38863 1.75849 -121.00296 342.52655
|
|
7930.0000 -123.55532 -120.93508 2.62024 1.77656 -120.76087 355.42128
|
|
7935.0000 -122.92993 -120.55288 2.37705 1.77065 -120.84012 346.01469
|
|
7940.0000 -122.96711 -120.65469 2.31241 1.80708 -120.35221 395.18906
|
|
7945.0000 -123.62483 -121.16949 2.45534 1.77181 -120.82454 361.06427
|
|
7950.0000 -122.73481 -120.63142 2.10339 1.78413 -120.65956 368.62041
|
|
7955.0000 -123.23868 -120.99350 2.24518 1.74746 -121.15058 331.22109
|
|
7960.0000 -123.31824 -121.16222 2.15602 1.76812 -120.87399 352.19538
|
|
7965.0000 -122.64443 -120.19637 2.44806 1.78264 -120.67957 370.13237
|
|
7970.0000 -123.17704 -120.99154 2.18550 1.79854 -120.46657 385.04300
|
|
7975.0000 -122.61272 -120.08988 2.52283 1.78521 -120.64513 370.62006
|
|
7980.0000 -122.73522 -120.36740 2.36782 1.81540 -120.24088 393.17321
|
|
7985.0000 -123.07687 -120.92195 2.15491 1.77220 -120.81927 355.15854
|
|
7990.0000 -123.44822 -120.77516 2.67306 1.74590 -121.17148 325.63686
|
|
7995.0000 -122.58240 -120.10599 2.47641 1.80465 -120.38484 386.79365
|
|
8000.0000 -123.46297 -121.23204 2.23094 1.77250 -120.81536 357.89799
|
|
FREEZING PROCESS: loop number 33 T-loop= 340.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 340.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.17045 2.16612 0.96957
|
|
force_rgl> df(natom) 1.45894 -0.35188 0.63386
|
|
8005.0000 -123.37790 -121.09070 2.28720 1.74180 -121.22640 325.34325
|
|
8010.0000 -123.46998 -121.42181 2.04816 1.73569 -121.30821 321.14466
|
|
8015.0000 -123.02575 -120.76261 2.26315 1.74837 -121.13844 334.87454
|
|
8020.0000 -123.73174 -121.68567 2.04607 1.76024 -120.97953 345.94532
|
|
8025.0000 -122.93196 -120.47297 2.45900 1.73948 -121.25745 320.15653
|
|
8030.0000 -123.92418 -121.79374 2.13044 1.74066 -121.24165 329.75464
|
|
8035.0000 -123.09766 -121.25167 1.84599 1.71102 -121.63859 297.56681
|
|
8040.0000 -123.20010 -121.01976 2.18034 1.74835 -121.13865 335.23811
|
|
8045.0000 -123.15493 -121.08546 2.06947 1.75852 -121.00247 341.85407
|
|
8050.0000 -123.26228 -121.10042 2.16186 1.76190 -120.95727 349.63298
|
|
8055.0000 -122.65473 -120.60208 2.05265 1.77845 -120.73560 362.20933
|
|
8060.0000 -123.28538 -120.99088 2.29450 1.78207 -120.68720 366.17877
|
|
8065.0000 -123.10041 -121.21978 1.88063 1.74738 -121.15171 332.22901
|
|
8070.0000 -123.06153 -121.17858 1.88295 1.73675 -121.29404 325.55164
|
|
8075.0000 -122.82191 -120.57320 2.24871 1.76167 -120.96039 344.92824
|
|
8080.0000 -122.61133 -120.79712 1.81422 1.76681 -120.89145 352.08460
|
|
8085.0000 -123.28801 -121.06334 2.22467 1.76055 -120.97534 347.97899
|
|
8090.0000 -123.37734 -121.48533 1.89201 1.74679 -121.15963 328.96543
|
|
8095.0000 -123.46054 -121.51313 1.94741 1.73641 -121.29853 321.36153
|
|
8100.0000 -123.12158 -120.84806 2.27352 1.72811 -121.40967 315.72966
|
|
8105.0000 -123.36152 -121.13539 2.22613 1.75031 -121.11250 338.10368
|
|
8110.0000 -123.24561 -121.45491 1.79071 1.74451 -121.19004 326.43010
|
|
8115.0000 -123.02672 -121.02622 2.00050 1.75510 -121.04826 338.73370
|
|
8120.0000 -123.25469 -120.82227 2.43242 1.75481 -121.05222 339.32979
|
|
8125.0000 -123.22449 -121.25046 1.97403 1.74833 -121.13892 334.16890
|
|
8130.0000 -123.36566 -121.47361 1.89205 1.71693 -121.55947 301.56356
|
|
8135.0000 -123.18774 -121.04333 2.14441 1.73663 -121.29565 319.14746
|
|
8140.0000 -123.23325 -120.57405 2.65920 1.78211 -120.68662 364.47894
|
|
8145.0000 -123.47459 -121.45317 2.02142 1.75881 -120.99857 336.64962
|
|
8150.0000 -123.41486 -121.34217 2.07269 1.72239 -121.48626 309.48054
|
|
8155.0000 -123.29812 -121.17243 2.12570 1.72951 -121.39102 309.18239
|
|
8160.0000 -123.45124 -121.31692 2.13432 1.75000 -121.11662 337.90328
|
|
8165.0000 -123.13055 -121.04097 2.08958 1.74509 -121.18235 334.22032
|
|
8170.0000 -122.94888 -121.01912 1.92976 1.76199 -120.95602 342.10366
|
|
8175.0000 -123.03942 -120.83491 2.20451 1.75735 -121.01812 333.77040
|
|
8180.0000 -123.28299 -121.34698 1.93601 1.74583 -121.17245 324.48445
|
|
8185.0000 -123.52017 -121.40059 2.11959 1.73683 -121.29297 316.90298
|
|
8190.0000 -123.15524 -121.45291 1.70233 1.72762 -121.41629 300.33199
|
|
8195.0000 -123.42309 -121.37872 2.04438 1.72717 -121.42232 305.64293
|
|
8200.0000 -123.37665 -121.55263 1.82402 1.71396 -121.59924 289.66795
|
|
8205.0000 -123.63591 -121.66554 1.97037 1.69683 -121.82856 274.73476
|
|
8210.0000 -123.78186 -122.03204 1.74981 1.70475 -121.72249 280.54486
|
|
8215.0000 -123.35038 -121.24048 2.10990 1.71734 -121.55392 291.35755
|
|
8220.0000 -123.40343 -121.46915 1.93428 1.73159 -121.36309 307.11604
|
|
8225.0000 -122.55785 -120.13975 2.41810 1.75473 -121.05322 336.54155
|
|
8230.0000 -122.93363 -120.93374 1.99990 1.79065 -120.57231 369.17783
|
|
8235.0000 -123.08386 -120.77170 2.31216 1.77659 -120.76056 350.96220
|
|
8240.0000 -122.65935 -120.71202 1.94733 1.78963 -120.58590 364.33902
|
|
8245.0000 -123.29353 -121.01121 2.28231 1.77007 -120.84784 351.97929
|
|
8250.0000 -123.14196 -120.85128 2.29068 1.75364 -121.06787 334.39113
|
|
FREEZING PROCESS: loop number 34 T-loop= 315.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 315.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.11160 -0.81390 -2.22318
|
|
force_rgl> df(natom) -0.15113 0.79388 0.49388
|
|
8255.0000 -123.35760 -121.14065 2.21695 1.76266 -120.94702 350.94074
|
|
8260.0000 -123.57320 -121.84166 1.73154 1.69379 -121.86928 279.72001
|
|
8265.0000 -123.55046 -121.99013 1.56033 1.70432 -121.72822 290.74956
|
|
8270.0000 -123.66590 -121.71037 1.95553 1.70025 -121.78283 276.81704
|
|
8275.0000 -123.03969 -121.30731 1.73238 1.69949 -121.79291 284.10763
|
|
8280.0000 -123.69405 -121.87318 1.82087 1.70626 -121.70224 289.15915
|
|
8285.0000 -123.28420 -121.33807 1.94613 1.69971 -121.78999 285.96824
|
|
8290.0000 -123.07146 -121.10385 1.96761 1.73337 -121.33931 316.62382
|
|
8295.0000 -123.24177 -121.53277 1.70900 1.74099 -121.23722 320.79328
|
|
8300.0000 -123.05913 -121.07763 1.98150 1.73553 -121.31034 315.65635
|
|
8305.0000 -123.04575 -120.89466 2.15109 1.74467 -121.18790 321.61179
|
|
8310.0000 -123.25558 -121.75401 1.50157 1.75745 -121.01687 336.97934
|
|
8315.0000 -123.39812 -121.41928 1.97884 1.73448 -121.32436 312.30807
|
|
8320.0000 -123.93407 -121.95720 1.97687 1.70484 -121.72135 282.03193
|
|
8325.0000 -123.61088 -121.76136 1.84951 1.71218 -121.62300 288.77576
|
|
8330.0000 -123.58549 -122.00017 1.58532 1.70362 -121.73760 284.47461
|
|
8335.0000 -123.63248 -121.81522 1.81726 1.69403 -121.86606 278.78949
|
|
8340.0000 -123.59544 -121.55558 2.03986 1.69307 -121.87893 280.20350
|
|
8345.0000 -123.58498 -121.42167 2.16331 1.72849 -121.40460 311.78880
|
|
8350.0000 -123.47859 -121.42921 2.04938 1.73557 -121.30977 322.46913
|
|
8355.0000 -123.26051 -121.68624 1.57428 1.71595 -121.57251 302.90452
|
|
8360.0000 -123.31407 -121.03367 2.28040 1.72799 -121.41133 310.59641
|
|
8365.0000 -123.66693 -121.65621 2.01072 1.71397 -121.59909 300.15132
|
|
8370.0000 -123.51842 -121.71691 1.80151 1.70418 -121.73014 290.07255
|
|
8375.0000 -123.28196 -120.60420 2.67776 1.73010 -121.38312 314.05645
|
|
8380.0000 -122.88831 -120.89198 1.99633 1.77640 -120.76309 362.48581
|
|
8385.0000 -122.67959 -120.69517 1.98442 1.74462 -121.18864 327.28742
|
|
8390.0000 -123.17367 -121.19903 1.97463 1.77342 -120.80302 355.49661
|
|
8395.0000 -123.90953 -121.45913 2.45039 1.74174 -121.22713 327.59447
|
|
8400.0000 -123.23166 -121.00873 2.22294 1.74595 -121.17080 332.73115
|
|
8405.0000 -123.14951 -120.99516 2.15435 1.75045 -121.11061 337.99849
|
|
8410.0000 -122.95523 -120.72761 2.22762 1.76932 -120.85784 352.44252
|
|
8415.0000 -123.46258 -121.54827 1.91431 1.74883 -121.13226 332.42391
|
|
8420.0000 -123.71060 -121.68572 2.02489 1.70451 -121.72568 290.13792
|
|
8425.0000 -123.49796 -121.75972 1.73823 1.70443 -121.72676 288.01685
|
|
8430.0000 -123.67855 -121.49525 2.18330 1.71429 -121.59476 301.68903
|
|
8435.0000 -123.06950 -120.95404 2.11545 1.71800 -121.54512 306.28714
|
|
8440.0000 -123.54019 -121.45699 2.08320 1.75824 -121.00621 341.55580
|
|
8445.0000 -123.31789 -121.30700 2.01089 1.71597 -121.57234 306.70208
|
|
8450.0000 -123.36154 -121.02863 2.33291 1.74066 -121.24162 326.27379
|
|
8455.0000 -123.07904 -121.03836 2.04068 1.75432 -121.05881 340.45751
|
|
8460.0000 -123.36658 -121.60946 1.75713 1.73140 -121.36569 311.45428
|
|
8465.0000 -123.59235 -121.42736 2.16499 1.71292 -121.61314 298.76635
|
|
8470.0000 -123.51521 -121.36228 2.15292 1.72283 -121.48039 309.15866
|
|
8475.0000 -123.81720 -121.74854 2.06866 1.71314 -121.61018 295.72058
|
|
8480.0000 -123.22533 -121.26980 1.95553 1.70973 -121.65586 293.52512
|
|
8485.0000 -123.61414 -121.60728 2.00686 1.72626 -121.43449 310.23107
|
|
8490.0000 -123.28230 -121.22736 2.05494 1.71882 -121.53411 304.75819
|
|
8495.0000 -123.06701 -121.01700 2.05001 1.75854 -121.00226 343.51028
|
|
8500.0000 -123.65893 -121.51166 2.14726 1.74224 -121.22047 332.69926
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 28.8191340 [s].
|
|
main_MD> Deallocating global variables
|