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_55.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 = 55 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: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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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 = 55
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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> 1.3214643174617244E-002 -3.6953410753737870E-002 -9.3692011970034625E-004 initial drift of cluster / NP1 for coalescence
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init> 0.29761677254658708 0.28863744001379871 0.30704932587591982 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6787193927347618E-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) -2.38687 0.65342 2.83314
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force_rgl> df(natom) 3.38226 -0.14005 -0.92789
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preparo> THERMALIZATION PROCESS AT 1171.9990509106347
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -120.81972948804363 6.9116192779431520 -127.73134876598678 6.1638725914804691E-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= 1149.0000000000000
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main_MD> interactions number 1 at Temperature= 1149.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.66589 0.14824 1.57068
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force_rgl> df(natom) -0.16213 1.38120 -0.29134
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5.0000 -129.64562 -122.29496 7.35066 2.86158 -120.86453 1117.53669
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10.0000 -127.98875 -118.90481 9.08393 2.86128 -120.86895 1088.00916
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15.0000 -127.49556 -119.12476 8.37079 3.03116 -118.41205 1214.58352
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20.0000 -129.56865 -122.55395 7.01470 2.84305 -121.13253 1103.37057
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25.0000 -128.84617 -119.92995 8.91622 2.82885 -121.33792 1103.95712
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30.0000 -127.86178 -118.37703 9.48475 2.93591 -119.78961 1191.77497
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35.0000 -127.04011 -120.22116 6.81895 2.92064 -120.01038 1177.43582
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40.0000 -128.71998 -120.70681 8.01317 2.84778 -121.06407 1094.18344
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45.0000 -129.52427 -119.98764 9.53663 2.85623 -120.94186 1129.43761
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50.0000 -128.07186 -120.32390 7.74796 2.89982 -120.31150 1155.31571
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55.0000 -130.60912 -122.93344 7.67568 2.79710 -121.79703 1015.27564
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60.0000 -126.27940 -119.31669 6.96271 2.85789 -120.91792 1086.43443
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65.0000 -127.21965 -120.09334 7.12631 2.91998 -120.01995 1143.33052
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70.0000 -127.98173 -118.74361 9.23812 2.95467 -119.51830 1187.27219
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75.0000 -126.60071 -118.77784 7.82288 2.99467 -118.93978 1171.55941
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80.0000 -126.88124 -118.39501 8.48622 2.95929 -119.45142 1190.81398
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85.0000 -127.70027 -119.78827 7.91201 2.99320 -118.96107 1183.56309
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90.0000 -126.41708 -118.32240 8.09468 3.06640 -117.90239 1235.55675
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95.0000 -129.00863 -119.78078 9.22785 2.93666 -119.77874 1163.83336
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100.0000 -128.89048 -121.69377 7.19671 2.92287 -119.97811 1186.88598
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105.0000 -127.89929 -119.13309 8.76620 2.87158 -120.71992 1122.39615
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110.0000 -127.99007 -120.18506 7.80501 2.87873 -120.61659 1133.64744
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115.0000 -130.02051 -121.60101 8.41950 2.83493 -121.24997 1138.02678
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120.0000 -128.99224 -121.06163 7.93061 2.83800 -121.20552 1074.30001
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125.0000 -126.91954 -117.62710 9.29244 2.92796 -119.90454 1160.26391
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130.0000 -126.98687 -117.32132 9.66555 3.04820 -118.16554 1258.86645
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135.0000 -128.10274 -120.35368 7.74906 3.06819 -117.87652 1283.04632
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140.0000 -127.65851 -118.78246 8.87605 2.84273 -121.13720 1118.16695
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145.0000 -127.43511 -119.55475 7.88037 2.94581 -119.64641 1160.99188
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150.0000 -126.96572 -119.73452 7.23120 2.96426 -119.37948 1159.33512
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155.0000 -126.56467 -117.89863 8.66604 3.03239 -118.39423 1219.82129
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160.0000 -128.58269 -118.49246 10.09023 2.96583 -119.35684 1214.22577
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165.0000 -126.47694 -118.28098 8.19596 2.99059 -118.99879 1218.90123
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170.0000 -126.19894 -116.61567 9.58327 3.08920 -117.57264 1311.88004
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175.0000 -127.27576 -118.96878 8.30697 3.07122 -117.83267 1271.61796
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180.0000 -128.05377 -120.07594 7.97783 2.94055 -119.72238 1160.71741
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185.0000 -128.97317 -119.79352 9.17965 2.89685 -120.35443 1115.19829
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190.0000 -129.62903 -121.61275 8.01628 2.89243 -120.41845 1164.56902
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195.0000 -128.47566 -120.26150 8.21416 2.86170 -120.86275 1111.36971
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200.0000 -127.44263 -120.27053 7.17211 2.89677 -120.35569 1139.83334
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205.0000 -127.99121 -120.24247 7.74874 2.91676 -120.06650 1135.38608
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210.0000 -127.04702 -119.41384 7.63317 2.95862 -119.46106 1178.76816
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215.0000 -126.71677 -118.78503 7.93174 2.98990 -119.00867 1237.46418
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220.0000 -128.98741 -118.88260 10.10482 3.03825 -118.30949 1238.60946
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225.0000 -130.35755 -123.65763 6.69992 2.87116 -120.72594 1141.03176
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230.0000 -130.63721 -122.97747 7.65973 2.71259 -123.01938 1026.56888
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235.0000 -128.47099 -119.94999 8.52100 2.82849 -121.34304 1057.57096
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240.0000 -129.88204 -120.82516 9.05689 2.85711 -120.92920 1121.91091
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245.0000 -128.36675 -119.52301 8.84374 2.88993 -120.45459 1110.50570
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250.0000 -128.00131 -119.12880 8.87252 2.96563 -119.35978 1209.94947
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FREEZING PROCESS: loop number 2 T-loop= 1124.0000000000000
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main_MD> interactions number 2 at Temperature= 1124.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.22086 -0.48540 0.61108
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force_rgl> df(natom) -4.03008 1.60291 5.45276
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255.0000 -129.49510 -121.48875 8.00635 2.88112 -120.58203 1133.23155
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260.0000 -130.37278 -122.68260 7.69017 2.80322 -121.70862 1057.49887
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265.0000 -127.79691 -120.43679 7.36012 2.85083 -121.02008 1082.36791
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270.0000 -129.93539 -121.84549 8.08990 2.90611 -120.22054 1213.02768
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275.0000 -128.67386 -121.06752 7.60634 2.82744 -121.35824 1097.18326
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280.0000 -129.00805 -121.09056 7.91749 2.83542 -121.24283 1078.10156
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285.0000 -129.48575 -122.29401 7.19175 2.81927 -121.47640 1051.97669
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290.0000 -130.54204 -123.06989 7.47215 2.72537 -122.83455 996.34137
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295.0000 -129.48732 -121.67220 7.81512 2.78291 -122.00230 1034.64730
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300.0000 -128.67078 -119.90479 8.76598 2.83378 -121.26661 1091.11966
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305.0000 -129.70189 -122.82213 6.87976 2.81988 -121.46760 1064.80013
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310.0000 -128.92144 -120.43795 8.48349 2.82667 -121.36948 1070.01531
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315.0000 -127.22734 -119.21292 8.01442 2.93800 -119.75937 1168.06413
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320.0000 -126.86169 -120.18645 6.67524 2.97469 -119.22874 1180.34739
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325.0000 -128.49890 -120.10200 8.39690 2.94503 -119.65767 1169.84859
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330.0000 -127.48060 -119.26965 8.21095 2.96286 -119.39984 1154.28059
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335.0000 -127.16214 -118.68523 8.47692 3.01301 -118.67456 1223.42358
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340.0000 -129.59365 -120.42464 9.16902 2.97994 -119.15284 1210.94219
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345.0000 -128.86111 -120.56761 8.29350 2.84049 -121.16954 1115.60135
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350.0000 -130.46372 -122.25999 8.20373 2.79529 -121.82333 1090.08601
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355.0000 -128.49912 -120.73944 7.75968 2.84599 -121.09002 1097.97688
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360.0000 -128.63429 -121.60021 7.03408 2.83883 -121.19359 1098.21918
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365.0000 -129.51344 -120.90649 8.60695 2.83679 -121.22310 1075.23801
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370.0000 -129.25579 -122.19515 7.06063 2.83380 -121.26634 1058.52813
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375.0000 -131.16107 -123.11365 8.04742 2.80259 -121.71771 1065.67504
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380.0000 -130.87407 -123.04665 7.82743 2.79108 -121.88416 1082.82106
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385.0000 -129.03047 -120.45088 8.57958 2.84586 -121.09195 1156.74848
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390.0000 -130.87077 -123.25764 7.61313 2.75146 -122.45709 1056.65810
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395.0000 -129.55208 -121.28795 8.26413 2.79771 -121.78828 1068.79135
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400.0000 -128.68360 -119.28661 9.39699 2.93829 -119.75508 1196.66163
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405.0000 -127.85314 -119.92032 7.93283 2.90838 -120.18773 1142.77264
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410.0000 -129.75638 -121.76763 7.98875 2.85804 -120.91580 1100.34438
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415.0000 -129.89045 -122.75081 7.13963 2.71876 -122.93005 1022.84959
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420.0000 -128.68702 -120.72846 7.95856 2.79248 -121.86390 1038.73681
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425.0000 -129.98046 -123.11447 6.86599 2.77049 -122.18195 1042.76004
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430.0000 -130.20239 -121.13361 9.06878 2.76050 -122.32647 1005.45977
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435.0000 -131.08204 -122.38237 8.69968 2.81562 -121.52922 1134.24959
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440.0000 -129.25194 -122.25263 6.99931 2.70301 -123.15783 1023.35356
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445.0000 -129.23396 -121.76798 7.46598 2.79143 -121.87904 1063.83430
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450.0000 -129.51856 -121.14261 8.37595 2.77661 -122.09349 1049.25501
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455.0000 -130.75214 -121.77363 8.97850 2.81618 -121.52114 1100.18969
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460.0000 -129.53023 -119.84072 9.68951 2.80244 -121.71985 1058.52761
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465.0000 -128.11780 -120.08593 8.03187 2.91970 -120.02399 1179.80539
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470.0000 -128.87238 -119.79934 9.07305 2.90121 -120.29145 1149.10526
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475.0000 -127.96585 -120.88548 7.08037 2.83435 -121.25838 1092.37464
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480.0000 -128.86939 -121.51633 7.35306 2.86070 -120.87725 1094.46453
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485.0000 -129.25237 -122.12317 7.12920 2.83537 -121.24357 1120.78253
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490.0000 -130.97982 -122.91394 8.06587 2.72709 -122.80962 1036.64172
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495.0000 -129.43390 -120.58308 8.85081 2.83112 -121.30502 1088.70463
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500.0000 -128.51070 -120.97430 7.53640 2.85314 -120.98656 1104.74059
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FREEZING PROCESS: loop number 3 T-loop= 1099.0000000000000
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main_MD> interactions number 3 at Temperature= 1099.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.59192 2.29735 0.25798
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force_rgl> df(natom) -1.45569 0.21593 1.83993
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505.0000 -129.62626 -121.78608 7.84018 2.84949 -121.03943 1109.01889
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510.0000 -129.41164 -121.86689 7.54475 2.76353 -122.28255 1051.42530
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515.0000 -129.45222 -121.31982 8.13240 2.83696 -121.22057 1099.19029
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520.0000 -127.98246 -120.69606 7.28640 2.86594 -120.80146 1119.93304
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525.0000 -130.22543 -122.43456 7.79087 2.77351 -122.13819 1037.49252
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530.0000 -131.34476 -123.25964 8.08512 2.71095 -123.04304 1026.68595
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535.0000 -129.95861 -121.12111 8.83750 2.83916 -121.18884 1130.47817
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540.0000 -128.00184 -120.52799 7.47385 2.85062 -121.02312 1096.08500
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545.0000 -128.77938 -121.67739 7.10199 2.79334 -121.85149 1044.16091
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550.0000 -130.05923 -121.67100 8.38823 2.79335 -121.85136 1047.09854
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555.0000 -127.40805 -119.50395 7.90410 2.85776 -120.91981 1091.68175
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560.0000 -127.38680 -120.74447 6.64234 2.94808 -119.61361 1201.79687
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565.0000 -129.02594 -121.07683 7.94911 2.86315 -120.84188 1081.50609
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570.0000 -128.24914 -119.71148 8.53767 2.89744 -120.34591 1138.52378
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575.0000 -129.46491 -121.42265 8.04226 2.86433 -120.82480 1100.66294
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580.0000 -128.97489 -121.33328 7.64161 2.83767 -121.21033 1073.19246
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585.0000 -127.60989 -119.10405 8.50584 2.88460 -120.53157 1171.29654
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|
590.0000 -130.07501 -122.11478 7.96023 2.89372 -120.39978 1141.91594
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|
595.0000 -129.15327 -121.30310 7.85017 2.85034 -121.02715 1055.44019
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600.0000 -129.43210 -122.05976 7.37234 2.85728 -120.92679 1143.50051
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|
605.0000 -128.19363 -120.02401 8.16962 2.85791 -120.91761 1137.97706
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|
610.0000 -128.41571 -120.53159 7.88412 2.96288 -119.39947 1203.77462
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|
615.0000 -128.13320 -119.96067 8.17252 2.88758 -120.48851 1161.09814
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|
620.0000 -130.34837 -123.03676 7.31161 2.76283 -122.29275 1042.68681
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|
625.0000 -127.99443 -121.55437 6.44006 2.75371 -122.42467 1032.73904
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|
630.0000 -129.55062 -122.67318 6.87743 2.78051 -122.03704 1040.78173
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|
635.0000 -129.63735 -121.80139 7.83596 2.70016 -123.19913 1025.75629
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640.0000 -128.48844 -121.44115 7.04729 2.78781 -121.93147 1034.90519
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645.0000 -128.42432 -120.35420 8.07013 2.85857 -120.90809 1120.31438
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650.0000 -130.42416 -123.78308 6.64108 2.76225 -122.30109 1049.31690
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655.0000 -130.03308 -122.15405 7.87903 2.67156 -123.61270 999.63204
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|
660.0000 -127.36112 -120.25248 7.10864 2.86922 -120.75409 1084.09064
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665.0000 -128.42185 -119.30297 9.11888 2.90718 -120.20509 1111.77510
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670.0000 -125.87595 -119.04701 6.82894 2.99647 -118.91377 1243.02060
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675.0000 -126.10420 -117.72502 8.37919 2.99832 -118.88702 1196.85918
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|
680.0000 -128.96006 -120.57166 8.38840 2.96410 -119.38189 1195.36928
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|
685.0000 -129.08987 -122.40985 6.68002 2.80754 -121.64617 1090.08122
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|
690.0000 -128.20493 -121.13435 7.07058 2.78429 -121.98236 1070.65148
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|
695.0000 -129.98474 -123.56564 6.41909 2.78809 -121.92740 1036.08011
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|
700.0000 -130.37879 -123.33709 7.04170 2.72739 -122.80522 1042.05962
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|
705.0000 -130.62918 -122.69015 7.93903 2.75811 -122.36096 1034.33304
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|
710.0000 -129.38265 -121.38211 8.00053 2.73745 -122.65979 1051.31908
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|
715.0000 -129.39661 -122.99610 6.40050 2.74548 -122.54368 1039.85197
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|
720.0000 -129.66337 -122.31805 7.34531 2.78831 -121.92414 1061.77683
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|
725.0000 -129.23984 -122.05299 7.18685 2.77237 -122.15479 1067.57530
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|
730.0000 -131.12166 -123.30764 7.81402 2.73248 -122.73163 1027.78924
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|
735.0000 -129.65287 -122.23442 7.41845 2.75680 -122.37992 1052.34072
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740.0000 -128.50141 -120.72233 7.77908 2.80105 -121.73993 1129.43074
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745.0000 -129.56759 -122.02490 7.54269 2.80923 -121.62161 1074.71553
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750.0000 -128.23208 -120.69372 7.53835 2.86447 -120.82272 1151.40876
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FREEZING PROCESS: loop number 4 T-loop= 1074.0000000000000
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main_MD> interactions number 4 at Temperature= 1074.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.87864 -2.25478 -1.94928
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force_rgl> df(natom) 13.16105 2.70509 2.94673
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755.0000 -128.49815 -121.33068 7.16747 2.83946 -121.18440 1048.66237
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760.0000 -129.34030 -120.97745 8.36286 2.82416 -121.40569 1072.10610
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765.0000 -129.58924 -122.64343 6.94581 2.81082 -121.59863 1065.17923
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770.0000 -128.72464 -121.07814 7.64650 2.71561 -122.97569 992.91962
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|
775.0000 -130.74485 -123.61494 7.12991 2.74167 -122.59879 1048.51424
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|
780.0000 -130.09140 -121.49477 8.59663 2.72168 -122.88785 1019.12050
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785.0000 -129.42290 -121.45956 7.96333 2.85323 -120.98534 1123.81268
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790.0000 -128.05544 -120.01793 8.03751 2.80560 -121.67419 1044.38623
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|
795.0000 -130.80024 -123.05331 7.74693 2.85403 -120.97375 1095.09554
|
|
800.0000 -129.61568 -121.66381 7.95188 2.74005 -122.62210 1018.46508
|
|
805.0000 -130.14767 -122.57625 7.57142 2.71571 -122.97416 1013.58665
|
|
810.0000 -128.93244 -121.88930 7.04313 2.74717 -122.51923 1036.22543
|
|
815.0000 -129.81544 -121.80614 8.00929 2.83972 -121.18067 1101.35319
|
|
820.0000 -129.90294 -123.05664 6.84630 2.74684 -122.52390 1028.82265
|
|
825.0000 -127.31228 -120.70357 6.60871 2.82393 -121.40904 1029.71705
|
|
830.0000 -129.34851 -122.56459 6.78391 2.79373 -121.84586 1066.57796
|
|
835.0000 -131.95658 -123.63048 8.32609 2.70888 -123.07302 1007.21373
|
|
840.0000 -130.96355 -121.61733 9.34622 2.77847 -122.06659 1097.49846
|
|
845.0000 -128.66849 -120.81932 7.84917 2.88427 -120.53641 1132.02808
|
|
850.0000 -127.43320 -120.03691 7.39629 2.91378 -120.10962 1150.90986
|
|
855.0000 -128.09918 -120.68390 7.41528 2.90423 -120.24767 1152.45854
|
|
860.0000 -129.09087 -122.51135 6.57952 2.84058 -121.16821 1091.33487
|
|
865.0000 -129.00946 -122.60224 6.40722 2.75579 -122.39454 1006.41841
|
|
870.0000 -129.76561 -122.99113 6.77448 2.69789 -123.23192 976.19850
|
|
875.0000 -129.05139 -122.13893 6.91247 2.73423 -122.70633 999.74773
|
|
880.0000 -127.74129 -119.78570 7.95559 2.83832 -121.20088 1103.38261
|
|
885.0000 -130.14868 -123.02066 7.12802 2.82909 -121.33444 1105.60215
|
|
890.0000 -129.50294 -122.40182 7.10111 2.73336 -122.71890 1010.02166
|
|
895.0000 -130.57159 -122.17166 8.39993 2.78515 -121.96986 1020.01567
|
|
900.0000 -129.04949 -122.19643 6.85306 2.74409 -122.56376 1027.36883
|
|
905.0000 -127.17668 -121.63621 5.54047 2.81313 -121.56519 1085.36414
|
|
910.0000 -128.44566 -121.50517 6.94049 2.86065 -120.87806 1114.77545
|
|
915.0000 -128.82136 -121.14863 7.67273 2.87373 -120.68890 1139.40759
|
|
920.0000 -129.25391 -122.01555 7.23836 2.85909 -120.90057 1142.33934
|
|
925.0000 -129.98272 -123.25935 6.72337 2.77321 -122.14258 1028.61438
|
|
930.0000 -129.44364 -123.07764 6.36600 2.67441 -123.57143 988.73573
|
|
935.0000 -129.56512 -122.03442 7.53071 2.80129 -121.73643 1071.92983
|
|
940.0000 -129.06834 -120.60576 8.46257 2.80318 -121.70919 1073.29779
|
|
945.0000 -127.09183 -119.60713 7.48470 2.84245 -121.14128 1115.93131
|
|
950.0000 -129.87570 -120.94154 8.93416 2.90692 -120.20885 1118.14517
|
|
955.0000 -130.04600 -123.01362 7.03238 2.80486 -121.68484 1066.83680
|
|
960.0000 -128.24830 -119.45325 8.79505 2.82925 -121.33213 1117.41307
|
|
965.0000 -130.28797 -122.34323 7.94475 2.79985 -121.75732 1075.96928
|
|
970.0000 -130.38865 -123.37217 7.01648 2.66339 -123.73086 960.80588
|
|
975.0000 -129.89611 -122.16389 7.73221 2.74510 -122.54914 1039.30268
|
|
980.0000 -130.28766 -123.83724 6.45041 2.76320 -122.28733 1079.59583
|
|
985.0000 -129.78593 -121.71567 8.07026 2.75664 -122.38223 1057.11271
|
|
990.0000 -129.94027 -122.43223 7.50805 2.76738 -122.22692 1040.49737
|
|
995.0000 -128.76517 -121.94747 6.81770 2.82734 -121.35978 1108.16341
|
|
1000.0000 -129.88706 -120.59501 9.29205 2.83196 -121.29287 1098.64083
|
|
FREEZING PROCESS: loop number 5 T-loop= 1049.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1049.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60073 0.58286 3.52102
|
|
force_rgl> df(natom) -2.15926 0.19114 -6.56209
|
|
1005.0000 -127.37402 -120.07789 7.29613 2.88940 -120.46221 1106.52527
|
|
1010.0000 -130.11476 -122.61065 7.50411 2.86486 -120.81707 1129.36894
|
|
1015.0000 -129.07991 -122.48131 6.59860 2.78984 -121.90213 1081.44967
|
|
1020.0000 -130.27918 -122.65263 7.62655 2.75627 -122.38763 1067.95424
|
|
1025.0000 -131.21840 -122.85428 8.36411 2.70289 -123.15958 1005.94246
|
|
1030.0000 -129.55834 -121.55364 8.00470 2.77696 -122.08840 1067.16086
|
|
1035.0000 -129.23027 -122.64328 6.58699 2.80193 -121.72723 1095.91371
|
|
1040.0000 -130.41091 -122.17402 8.23690 2.69291 -123.30395 996.00685
|
|
1045.0000 -131.56078 -122.55254 9.00824 2.74463 -122.55597 1047.16777
|
|
1050.0000 -129.74909 -122.16735 7.58174 2.79281 -121.85909 1090.91660
|
|
1055.0000 -128.55884 -120.31915 8.23970 2.80830 -121.63504 1062.66238
|
|
1060.0000 -130.04169 -120.10110 9.94059 2.85835 -120.91121 1150.67667
|
|
1065.0000 -129.43224 -121.80655 7.62569 2.86093 -120.87402 1134.24394
|
|
1070.0000 -129.77002 -123.47416 6.29586 2.66703 -123.67816 973.44039
|
|
1075.0000 -129.71591 -121.87196 7.84395 2.75441 -122.41451 1044.00741
|
|
1080.0000 -129.47064 -122.31157 7.15907 2.78758 -121.93481 1057.30562
|
|
1085.0000 -130.08325 -124.76789 5.31536 2.66500 -123.70752 942.63000
|
|
1090.0000 -131.21761 -123.73528 7.48233 2.63865 -124.08869 951.70876
|
|
1095.0000 -130.70701 -123.90268 6.80434 2.68716 -123.38705 956.11998
|
|
1100.0000 -131.15264 -123.71870 7.43395 2.67701 -123.53392 994.79042
|
|
1105.0000 -129.21283 -122.51408 6.69875 2.68384 -123.43504 967.16811
|
|
1110.0000 -129.71834 -123.05530 6.66304 2.77831 -122.06880 1078.62720
|
|
1115.0000 -129.61477 -121.95973 7.65504 2.77602 -122.10200 1047.58687
|
|
1120.0000 -130.84452 -123.64023 7.20429 2.80542 -121.67679 1092.09486
|
|
1125.0000 -130.10398 -121.51418 8.58980 2.75821 -122.35948 1043.98793
|
|
1130.0000 -131.26937 -123.52422 7.74515 2.78768 -121.93334 1068.15487
|
|
1135.0000 -129.24048 -123.04023 6.20025 2.73605 -122.68001 1011.23350
|
|
1140.0000 -131.16697 -124.66335 6.50362 2.67828 -123.51551 985.89493
|
|
1145.0000 -130.44831 -122.74917 7.69914 2.59922 -124.65892 919.40557
|
|
1150.0000 -128.40999 -121.84074 6.56925 2.77635 -122.09724 1072.67380
|
|
1155.0000 -128.59259 -120.57876 8.01383 2.83742 -121.21402 1096.31784
|
|
1160.0000 -128.82769 -120.73171 8.09598 2.85608 -120.94407 1101.59486
|
|
1165.0000 -127.73972 -120.34970 7.39002 2.98034 -119.14699 1178.93963
|
|
1170.0000 -128.81093 -121.43633 7.37461 2.86773 -120.77562 1116.32944
|
|
1175.0000 -128.44817 -119.94671 8.50146 2.89016 -120.45120 1132.90463
|
|
1180.0000 -128.25953 -119.56425 8.69527 2.89762 -120.34337 1143.99015
|
|
1185.0000 -128.13077 -120.91570 7.21507 2.91235 -120.13030 1152.39640
|
|
1190.0000 -128.54626 -121.42506 7.12121 2.90320 -120.26266 1135.25882
|
|
1195.0000 -128.95902 -122.48058 6.47844 2.76240 -122.29900 1041.14819
|
|
1200.0000 -130.72158 -122.29028 8.43130 2.66984 -123.63754 965.52676
|
|
1205.0000 -128.45845 -122.34724 6.11121 2.76545 -122.25479 1041.40478
|
|
1210.0000 -129.60565 -121.28825 8.31740 2.80264 -121.71700 1068.25794
|
|
1215.0000 -129.40591 -120.36002 9.04590 2.90312 -120.26382 1134.54459
|
|
1220.0000 -129.30110 -121.11301 8.18809 2.86518 -120.81245 1127.27872
|
|
1225.0000 -129.82564 -121.33432 8.49131 2.76919 -122.20069 1049.49824
|
|
1230.0000 -128.70624 -120.91163 7.79461 2.89842 -120.33173 1099.38405
|
|
1235.0000 -128.82943 -120.92396 7.90547 2.83420 -121.26054 1099.36263
|
|
1240.0000 -130.95009 -123.93383 7.01627 2.75776 -122.36597 1048.49679
|
|
1245.0000 -130.00194 -122.79481 7.20713 2.67518 -123.56040 1003.02853
|
|
1250.0000 -131.06267 -124.36778 6.69489 2.67784 -123.52185 978.58033
|
|
FREEZING PROCESS: loop number 6 T-loop= 1024.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1024.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.10245 5.52290 0.61849
|
|
force_rgl> df(natom) -0.50390 3.23116 1.51346
|
|
1255.0000 -129.69488 -121.81425 7.88062 2.64924 -123.93557 955.56017
|
|
1260.0000 -130.58191 -123.67071 6.91121 2.76300 -122.29022 1054.42893
|
|
1265.0000 -130.35315 -121.76631 8.58684 2.73300 -122.72416 1043.96389
|
|
1270.0000 -128.43624 -121.69547 6.74077 2.70012 -123.19966 987.58549
|
|
1275.0000 -129.14570 -122.14847 6.99723 2.80641 -121.66238 1096.49373
|
|
1280.0000 -130.90632 -122.95810 7.94822 2.73067 -122.75788 1013.23346
|
|
1285.0000 -128.25680 -120.41800 7.83881 2.78497 -121.97255 1072.07428
|
|
1290.0000 -129.61421 -120.89334 8.72087 2.89208 -120.42351 1113.77324
|
|
1295.0000 -129.38941 -123.49464 5.89477 2.76782 -122.22050 1040.85502
|
|
1300.0000 -130.03927 -122.33061 7.70867 2.71194 -123.02875 1023.43609
|
|
1305.0000 -128.86669 -121.87159 6.99510 2.78668 -121.94779 1081.67085
|
|
1310.0000 -130.33366 -121.79329 8.54038 2.81693 -121.51035 1113.79612
|
|
1315.0000 -129.65494 -122.78038 6.87456 2.71732 -122.95090 1003.98063
|
|
1320.0000 -129.28490 -123.17193 6.11297 2.74085 -122.61054 1022.46311
|
|
1325.0000 -131.26231 -124.77581 6.48650 2.64530 -123.99252 979.04122
|
|
1330.0000 -130.31021 -124.11737 6.19285 2.61753 -124.39417 943.47576
|
|
1335.0000 -131.42592 -123.64918 7.77674 2.64034 -124.06419 934.93160
|
|
1340.0000 -131.30668 -122.94334 8.36334 2.72081 -122.90041 1009.81636
|
|
1345.0000 -129.29000 -123.13486 6.15514 2.67932 -123.50047 1001.41760
|
|
1350.0000 -129.83341 -122.58084 7.25256 2.72325 -122.86515 1023.44108
|
|
1355.0000 -127.68136 -120.23237 7.44898 2.81245 -121.57508 1074.61394
|
|
1360.0000 -128.74743 -120.82269 7.92474 2.88322 -120.55163 1129.10630
|
|
1365.0000 -129.44606 -122.32171 7.12435 2.78128 -122.02583 1047.35167
|
|
1370.0000 -128.06239 -120.75375 7.30864 2.84050 -121.16941 1079.87216
|
|
1375.0000 -127.91281 -121.07580 6.83700 2.83526 -121.24521 1093.38858
|
|
1380.0000 -128.95157 -119.82888 9.12270 2.84841 -121.05499 1090.24430
|
|
1385.0000 -129.57672 -121.65378 7.92294 2.89942 -120.31732 1177.38290
|
|
1390.0000 -130.69599 -124.30842 6.38758 2.67356 -123.58376 1002.46859
|
|
1395.0000 -130.82345 -124.08221 6.74124 2.64272 -124.02981 933.90765
|
|
1400.0000 -129.49865 -123.85781 5.64085 2.66396 -123.72268 986.14054
|
|
1405.0000 -128.39666 -122.15705 6.23961 2.65163 -123.90095 960.34409
|
|
1410.0000 -130.44163 -122.92152 7.52011 2.73607 -122.67976 1032.16365
|
|
1415.0000 -129.70880 -123.07329 6.63551 2.71885 -122.92875 1011.28648
|
|
1420.0000 -131.61521 -125.29986 6.31535 2.63663 -124.11783 972.89708
|
|
1425.0000 -131.62818 -125.22799 6.40019 2.52869 -125.67898 890.10194
|
|
1430.0000 -131.53403 -124.56066 6.97337 2.58170 -124.91234 895.70241
|
|
1435.0000 -130.26235 -124.16530 6.09705 2.64758 -123.95946 966.56461
|
|
1440.0000 -130.48307 -123.37862 7.10445 2.65387 -123.86861 976.06445
|
|
1445.0000 -129.72343 -121.20939 8.51403 2.75288 -122.43658 1059.50621
|
|
1450.0000 -129.48126 -120.82650 8.65476 2.80702 -121.65368 1119.77460
|
|
1455.0000 -129.32307 -122.28583 7.03724 2.79281 -121.85917 1081.02180
|
|
1460.0000 -128.99448 -121.39451 7.59997 2.83835 -121.20054 1072.15741
|
|
1465.0000 -129.07260 -120.90083 8.17177 2.85879 -120.90489 1143.81628
|
|
1470.0000 -128.91219 -121.64605 7.26615 2.85447 -120.96734 1133.45536
|
|
1475.0000 -130.67581 -123.32836 7.34745 2.75990 -122.33509 1028.48000
|
|
1480.0000 -131.34507 -124.31355 7.03152 2.69678 -123.24790 954.32318
|
|
1485.0000 -130.06842 -122.81713 7.25129 2.71115 -123.04016 1034.23021
|
|
1490.0000 -130.15573 -123.86634 6.28939 2.67729 -123.52989 960.61043
|
|
1495.0000 -130.82867 -124.01912 6.80955 2.63066 -124.20418 978.46340
|
|
1500.0000 -132.26224 -125.57098 6.69126 2.60314 -124.60226 936.58271
|
|
FREEZING PROCESS: loop number 7 T-loop= 999.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 999.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.61674 -0.83558 -1.21382
|
|
force_rgl> df(natom) -0.52013 0.42631 0.29761
|
|
1505.0000 -130.69998 -123.79165 6.90833 2.56028 -125.22214 898.57768
|
|
1510.0000 -131.82138 -125.49971 6.32167 2.55941 -125.23470 903.10981
|
|
1515.0000 -131.29735 -125.34832 5.94904 2.60476 -124.57875 935.11665
|
|
1520.0000 -128.62956 -122.49907 6.13049 2.66909 -123.64845 1002.65414
|
|
1525.0000 -129.30008 -121.20242 8.09767 2.78341 -121.99512 1046.03073
|
|
1530.0000 -132.00202 -124.84698 7.15504 2.71668 -122.96017 1014.43011
|
|
1535.0000 -130.97082 -124.38082 6.59001 2.58202 -124.90764 926.17529
|
|
1540.0000 -131.60598 -125.86221 5.74378 2.55427 -125.30901 885.16826
|
|
1545.0000 -130.98296 -122.74133 8.24163 2.60364 -124.59495 946.07305
|
|
1550.0000 -131.67932 -124.46152 7.21780 2.65362 -123.87212 965.81070
|
|
1555.0000 -129.92411 -122.81312 7.11099 2.67490 -123.56447 968.84042
|
|
1560.0000 -130.83025 -123.27845 7.55180 2.73857 -122.64355 1027.86434
|
|
1565.0000 -130.84350 -122.36260 8.48090 2.71230 -123.02346 985.37042
|
|
1570.0000 -131.66085 -124.69547 6.96537 2.69806 -123.22944 997.97799
|
|
1575.0000 -130.64636 -122.33529 8.31106 2.68072 -123.48025 985.09775
|
|
1580.0000 -130.30728 -123.29603 7.01125 2.69775 -123.23389 1022.73589
|
|
1585.0000 -132.11931 -124.10409 8.01521 2.68965 -123.35115 1023.23272
|
|
1590.0000 -130.23736 -122.08655 8.15081 2.71403 -122.99853 1025.86149
|
|
1595.0000 -130.30302 -123.65726 6.64576 2.68577 -123.40719 978.33604
|
|
1600.0000 -130.64972 -123.05495 7.59477 2.78074 -122.03367 1066.71382
|
|
1605.0000 -130.76934 -122.68221 8.08713 2.74465 -122.55568 1006.97071
|
|
1610.0000 -132.13832 -125.45578 6.68254 2.65046 -123.91788 952.84282
|
|
1615.0000 -131.45109 -123.36805 8.08304 2.60233 -124.61400 919.67023
|
|
1620.0000 -130.00578 -122.88907 7.11671 2.70326 -123.15429 974.90689
|
|
1625.0000 -131.08531 -122.19970 8.88561 2.71547 -122.97765 1011.36518
|
|
1630.0000 -131.68264 -123.37992 8.30272 2.72721 -122.80793 984.31529
|
|
1635.0000 -129.50733 -123.05526 6.45207 2.71857 -122.93276 1037.83902
|
|
1640.0000 -129.61603 -123.09793 6.51810 2.71417 -122.99645 1014.84355
|
|
1645.0000 -129.95317 -122.64444 7.30873 2.69653 -123.25163 1003.07574
|
|
1650.0000 -129.45872 -122.40867 7.05005 2.71900 -122.92655 1006.25278
|
|
1655.0000 -130.20286 -122.24708 7.95579 2.79673 -121.80240 1069.85172
|
|
1660.0000 -129.32080 -120.88296 8.43784 2.81128 -121.59197 1082.97251
|
|
1665.0000 -130.64350 -123.80768 6.83582 2.70430 -123.13916 1007.31955
|
|
1670.0000 -131.10560 -125.31043 5.79517 2.60545 -124.56886 924.73442
|
|
1675.0000 -131.32472 -124.73387 6.59085 2.60502 -124.57504 963.75888
|
|
1680.0000 -131.49750 -122.81575 8.68175 2.70977 -123.06011 982.86434
|
|
1685.0000 -129.65486 -121.74566 7.90920 2.72581 -122.82809 1012.83914
|
|
1690.0000 -130.30373 -123.27807 7.02566 2.74777 -122.51046 1033.40150
|
|
1695.0000 -129.94844 -123.65206 6.29638 2.62662 -124.26270 940.15876
|
|
1700.0000 -129.83662 -121.17775 8.65887 2.78093 -122.03094 1055.29884
|
|
1705.0000 -128.46812 -120.92474 7.54338 2.78994 -121.90065 1062.00734
|
|
1710.0000 -128.64459 -120.37062 8.27396 2.88040 -120.59232 1128.62951
|
|
1715.0000 -128.52220 -120.49798 8.02422 2.92118 -120.00258 1165.87828
|
|
1720.0000 -130.86501 -122.41671 8.44829 2.79804 -121.78343 1072.52326
|
|
1725.0000 -129.71213 -121.86419 7.84794 2.73081 -122.75581 1059.92154
|
|
1730.0000 -131.24624 -122.89132 8.35492 2.70621 -123.11162 1039.69099
|
|
1735.0000 -131.15100 -124.30642 6.84458 2.70215 -123.17027 1032.07039
|
|
1740.0000 -131.47816 -123.95241 7.52575 2.65969 -123.78430 981.25605
|
|
1745.0000 -130.92272 -124.14580 6.77692 2.60177 -124.62202 937.85478
|
|
1750.0000 -131.48964 -123.62766 7.86198 2.63690 -124.11398 966.15963
|
|
FREEZING PROCESS: loop number 8 T-loop= 974.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 974.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.95341 -0.97715 -7.69167
|
|
force_rgl> df(natom) 1.91308 -0.72742 3.16796
|
|
1755.0000 -129.87580 -122.65055 7.22524 2.73766 -122.65679 1031.17865
|
|
1760.0000 -130.42405 -124.67859 5.74545 2.68057 -123.48239 1007.03644
|
|
1765.0000 -129.93933 -123.52012 6.41921 2.69071 -123.33571 978.73549
|
|
1770.0000 -130.80603 -124.18877 6.61726 2.58701 -124.83552 916.88853
|
|
1775.0000 -130.29915 -122.71965 7.57950 2.66305 -123.73573 968.75483
|
|
1780.0000 -131.49773 -124.56291 6.93482 2.74253 -122.58637 1043.51271
|
|
1785.0000 -132.84356 -127.84849 4.99508 2.53520 -125.58476 861.16002
|
|
1790.0000 -131.25993 -125.71749 5.54244 2.45672 -126.71983 813.90845
|
|
1795.0000 -130.29299 -123.65959 6.63340 2.63667 -124.11733 968.44137
|
|
1800.0000 -132.43936 -125.80211 6.63726 2.60804 -124.53137 964.30788
|
|
1805.0000 -131.88963 -124.89012 6.99951 2.58016 -124.93460 927.32610
|
|
1810.0000 -130.25439 -123.92194 6.33245 2.60332 -124.59966 943.36977
|
|
1815.0000 -131.95809 -123.94700 8.01109 2.66074 -123.76915 937.85988
|
|
1820.0000 -129.01464 -122.99544 6.01920 2.65082 -123.91267 955.64358
|
|
1825.0000 -129.43815 -122.35876 7.07939 2.81150 -121.58879 998.45304
|
|
1830.0000 -131.40253 -124.34820 7.05432 2.70293 -123.15895 975.76451
|
|
1835.0000 -130.43674 -124.32789 6.10885 2.58817 -124.81871 924.75807
|
|
1840.0000 -131.39549 -123.91752 7.47797 2.62672 -124.26119 963.60846
|
|
1845.0000 -130.08267 -123.95731 6.12537 2.60420 -124.58683 928.19919
|
|
1850.0000 -131.54029 -124.38389 7.15641 2.62936 -124.22304 933.60348
|
|
1855.0000 -131.15707 -123.59174 7.56533 2.58902 -124.80638 916.61146
|
|
1860.0000 -130.50056 -121.59011 8.91045 2.75599 -122.39169 1051.31174
|
|
1865.0000 -129.13635 -122.30859 6.82776 2.81641 -121.51782 1096.43016
|
|
1870.0000 -130.13429 -122.74796 7.38633 2.70787 -123.08763 1011.45194
|
|
1875.0000 -130.91784 -124.08454 6.83331 2.71892 -122.92774 1028.30216
|
|
1880.0000 -131.62172 -126.31392 5.30780 2.58544 -124.85818 905.21979
|
|
1885.0000 -130.36785 -125.48700 4.88085 2.54150 -125.49369 871.27121
|
|
1890.0000 -131.35936 -123.87108 7.48827 2.62742 -124.25104 948.68915
|
|
1895.0000 -131.95228 -124.60472 7.34756 2.60334 -124.59931 914.27094
|
|
1900.0000 -131.33781 -125.02926 6.30855 2.56483 -125.15634 914.48990
|
|
1905.0000 -130.92815 -125.06864 5.85952 2.56886 -125.09800 901.27731
|
|
1910.0000 -130.57865 -124.05291 6.52574 2.59549 -124.71291 931.01162
|
|
1915.0000 -131.55077 -124.29284 7.25793 2.68741 -123.38341 989.98885
|
|
1920.0000 -131.16567 -126.02404 5.14163 2.58741 -124.82966 902.72926
|
|
1925.0000 -131.30430 -124.30745 6.99685 2.59788 -124.67837 926.43928
|
|
1930.0000 -130.14163 -123.28394 6.85769 2.65373 -123.87055 963.74590
|
|
1935.0000 -132.00498 -124.52416 7.48082 2.63253 -124.17717 961.01499
|
|
1940.0000 -131.54830 -124.94622 6.60207 2.61604 -124.41564 945.13510
|
|
1945.0000 -130.88106 -123.30672 7.57434 2.64196 -124.04077 937.20962
|
|
1950.0000 -131.23919 -122.69743 8.54176 2.67116 -123.61844 999.65799
|
|
1955.0000 -131.14972 -124.98517 6.16454 2.63889 -124.08526 964.02617
|
|
1960.0000 -131.67251 -124.97307 6.69944 2.55465 -125.30351 886.87575
|
|
1965.0000 -131.52892 -124.18995 7.33897 2.63790 -124.09947 970.61355
|
|
1970.0000 -131.82018 -126.27637 5.54381 2.52264 -125.76645 848.89619
|
|
1975.0000 -131.92398 -125.85932 6.06466 2.47480 -126.45827 800.07425
|
|
1980.0000 -130.40869 -123.66600 6.74269 2.59417 -124.73190 914.70423
|
|
1985.0000 -132.09601 -124.52084 7.57517 2.63591 -124.12822 922.32630
|
|
1990.0000 -129.71143 -123.53968 6.17175 2.66349 -123.72935 965.92753
|
|
1995.0000 -131.81118 -124.32342 7.48777 2.66345 -123.73004 972.91426
|
|
2000.0000 -131.52007 -125.68274 5.83734 2.62811 -124.24116 918.37711
|
|
FREEZING PROCESS: loop number 9 T-loop= 949.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 949.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.25186 3.55363 -0.17287
|
|
force_rgl> df(natom) -2.06983 1.31300 2.46616
|
|
2005.0000 -131.11336 -123.56043 7.55293 2.57941 -124.94548 933.11426
|
|
2010.0000 -129.76423 -123.36805 6.39619 2.67461 -123.56857 962.91470
|
|
2015.0000 -131.49707 -123.27760 8.21946 2.68249 -123.45456 962.88665
|
|
2020.0000 -129.37951 -122.92724 6.45227 2.67132 -123.61621 1004.97128
|
|
2025.0000 -129.00423 -122.01851 6.98572 2.74008 -122.62167 1022.69380
|
|
2030.0000 -130.77011 -124.03975 6.73036 2.69956 -123.20777 981.76430
|
|
2035.0000 -130.98279 -124.40436 6.57843 2.59511 -124.71840 951.50798
|
|
2040.0000 -131.83182 -124.83393 6.99789 2.58205 -124.90718 928.50569
|
|
2045.0000 -131.10132 -124.29357 6.80774 2.61475 -124.43437 935.34299
|
|
2050.0000 -129.57950 -123.69111 5.88838 2.58329 -124.88937 921.72705
|
|
2055.0000 -130.66936 -122.37695 8.29241 2.67510 -123.56145 991.11288
|
|
2060.0000 -129.41018 -122.87289 6.53729 2.71361 -123.00453 1004.56094
|
|
2065.0000 -131.58718 -124.77684 6.81033 2.68097 -123.47661 958.60835
|
|
2070.0000 -130.14851 -123.87567 6.27284 2.63784 -124.10038 965.95389
|
|
2075.0000 -129.34580 -123.26440 6.08140 2.68650 -123.39670 995.88719
|
|
2080.0000 -131.45883 -124.22772 7.23111 2.67839 -123.51397 1003.49355
|
|
2085.0000 -131.55390 -124.60260 6.95130 2.61616 -124.41398 959.33728
|
|
2090.0000 -131.59493 -124.57602 7.01892 2.59234 -124.75844 927.60136
|
|
2095.0000 -129.28622 -122.86198 6.42424 2.63012 -124.21198 955.11400
|
|
2100.0000 -131.25754 -122.17929 9.07825 2.78172 -122.01955 1038.75261
|
|
2105.0000 -129.93823 -121.63095 8.30728 2.75775 -122.36623 1057.13926
|
|
2110.0000 -132.15398 -124.73583 7.41815 2.72066 -122.90265 1040.18443
|
|
2115.0000 -130.95516 -123.84945 7.10571 2.61987 -124.36025 936.09942
|
|
2120.0000 -131.07234 -124.34078 6.73156 2.62642 -124.26556 987.50512
|
|
2125.0000 -130.19391 -123.69576 6.49815 2.69064 -123.33682 1013.41849
|
|
2130.0000 -129.32870 -122.80450 6.52420 2.66379 -123.72515 945.07343
|
|
2135.0000 -130.34975 -123.90831 6.44143 2.69342 -123.29649 986.59795
|
|
2140.0000 -132.56442 -124.83958 7.72483 2.61269 -124.46417 944.61064
|
|
2145.0000 -131.35849 -124.51542 6.84306 2.60306 -124.60336 935.80110
|
|
2150.0000 -131.98025 -124.29811 7.68214 2.63612 -124.12530 964.41989
|
|
2155.0000 -131.81083 -125.93909 5.87174 2.57371 -125.02779 915.06532
|
|
2160.0000 -131.64319 -124.88530 6.75789 2.57927 -124.94747 876.44400
|
|
2165.0000 -129.81776 -123.25757 6.56018 2.62028 -124.35438 938.38042
|
|
2170.0000 -129.63208 -122.81644 6.81564 2.66954 -123.64189 970.16285
|
|
2175.0000 -129.01718 -121.26329 7.75389 2.71083 -123.04480 1014.76253
|
|
2180.0000 -131.16587 -125.97842 5.18745 2.71975 -122.91577 1008.02146
|
|
2185.0000 -132.16876 -125.24504 6.92372 2.51968 -125.80931 868.84931
|
|
2190.0000 -129.70119 -122.67084 7.03035 2.64901 -123.93882 989.17037
|
|
2195.0000 -130.64890 -123.52935 7.11954 2.74027 -122.61901 964.78265
|
|
2200.0000 -130.78585 -122.63569 8.15016 2.74488 -122.55234 1026.66259
|
|
2205.0000 -128.45284 -120.26289 8.18996 2.80501 -121.68273 1086.05913
|
|
2210.0000 -129.78724 -121.81735 7.96989 2.80391 -121.69864 1070.85844
|
|
2215.0000 -130.05326 -124.34613 5.70713 2.81061 -121.60177 1063.31240
|
|
2220.0000 -131.45211 -124.40027 7.05184 2.60909 -124.51623 936.82839
|
|
2225.0000 -130.74284 -123.57157 7.17126 2.62080 -124.34675 944.20891
|
|
2230.0000 -131.33439 -123.58529 7.74910 2.64282 -124.02836 937.93171
|
|
2235.0000 -130.88729 -123.28157 7.60571 2.63310 -124.16888 945.15162
|
|
2240.0000 -133.19596 -125.90413 7.29183 2.54598 -125.42891 887.37360
|
|
2245.0000 -132.63085 -125.94233 6.68852 2.47558 -126.44701 833.59316
|
|
2250.0000 -132.27757 -124.23848 8.03909 2.60456 -124.58167 962.38977
|
|
FREEZING PROCESS: loop number 10 T-loop= 924.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 924.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00593 0.71880 -1.81237
|
|
force_rgl> df(natom) 1.26150 1.17755 1.53414
|
|
2255.0000 -129.27526 -123.00352 6.27174 2.62125 -124.34029 924.76393
|
|
2260.0000 -129.87805 -123.41977 6.45828 2.75514 -122.40399 1007.25895
|
|
2265.0000 -130.96066 -124.07920 6.88145 2.64598 -123.98262 942.56792
|
|
2270.0000 -131.31801 -124.64571 6.67230 2.59337 -124.74353 938.35346
|
|
2275.0000 -130.83616 -125.35135 5.48481 2.55545 -125.29197 909.60630
|
|
2280.0000 -131.60396 -124.34862 7.25534 2.56988 -125.08324 888.64537
|
|
2285.0000 -130.82280 -123.45283 7.36997 2.63577 -124.13027 969.62945
|
|
2290.0000 -129.43940 -122.22192 7.21748 2.72755 -122.80300 977.41759
|
|
2295.0000 -133.29695 -126.86126 6.43569 2.52860 -125.68031 869.52578
|
|
2300.0000 -131.89794 -125.50780 6.39014 2.51982 -125.80725 864.54420
|
|
2305.0000 -131.88888 -126.11478 5.77409 2.53459 -125.59366 880.52086
|
|
2310.0000 -131.24000 -126.00196 5.23804 2.49614 -126.14966 841.51770
|
|
2315.0000 -130.68931 -123.69498 6.99433 2.61521 -124.42772 912.76585
|
|
2320.0000 -130.01385 -123.97434 6.03951 2.67693 -123.53501 934.50038
|
|
2325.0000 -130.74301 -125.03856 5.70445 2.57956 -124.94320 916.88447
|
|
2330.0000 -131.60054 -124.56492 7.03562 2.62416 -124.29815 935.12609
|
|
2335.0000 -130.59337 -123.36323 7.23014 2.56423 -125.16496 867.13759
|
|
2340.0000 -131.64488 -124.24654 7.39833 2.62221 -124.32650 944.34257
|
|
2345.0000 -132.05966 -125.89272 6.16694 2.67925 -123.50146 983.75561
|
|
2350.0000 -131.86250 -126.47582 5.38668 2.48930 -126.24866 842.43653
|
|
2355.0000 -132.42754 -126.24557 6.18197 2.51187 -125.92224 872.83111
|
|
2360.0000 -131.65411 -126.03258 5.62152 2.52022 -125.80152 862.57125
|
|
2365.0000 -132.48894 -125.88920 6.59974 2.52630 -125.71353 870.79597
|
|
2370.0000 -131.73817 -123.52917 8.20899 2.65821 -123.80577 998.29798
|
|
2375.0000 -130.77827 -123.97351 6.80476 2.64234 -124.03529 966.69584
|
|
2380.0000 -131.65912 -125.14183 6.51729 2.58409 -124.87770 937.16805
|
|
2385.0000 -133.05865 -127.11581 5.94284 2.49381 -126.18338 850.08909
|
|
2390.0000 -132.36974 -125.49502 6.87472 2.53804 -125.54379 872.48471
|
|
2395.0000 -130.47522 -124.31152 6.16370 2.57774 -124.96950 897.08648
|
|
2400.0000 -129.68674 -123.21468 6.47206 2.65110 -123.90860 978.42667
|
|
2405.0000 -130.68131 -123.70680 6.97451 2.65165 -123.90060 968.37199
|
|
2410.0000 -130.24948 -122.97896 7.27052 2.67652 -123.54095 986.23299
|
|
2415.0000 -128.44917 -122.38288 6.06630 2.71200 -123.02789 1000.59345
|
|
2420.0000 -131.38249 -123.80714 7.57535 2.75064 -122.46897 1028.00471
|
|
2425.0000 -131.30124 -123.46041 7.84083 2.63522 -124.13823 952.32779
|
|
2430.0000 -130.01288 -124.72497 5.28790 2.60788 -124.53367 931.76922
|
|
2435.0000 -132.69490 -125.55119 7.14371 2.54711 -125.41253 901.21062
|
|
2440.0000 -132.76606 -126.13995 6.62611 2.48100 -126.36861 820.59940
|
|
2445.0000 -130.88785 -124.73147 6.15638 2.60891 -124.51875 894.26125
|
|
2450.0000 -130.19686 -122.72445 7.47241 2.74492 -122.55173 1025.68304
|
|
2455.0000 -131.95127 -126.01309 5.93818 2.65583 -123.84018 955.65304
|
|
2460.0000 -130.88137 -123.46739 7.41398 2.61587 -124.41807 930.60674
|
|
2465.0000 -132.01196 -124.82039 7.19157 2.58361 -124.88471 941.24757
|
|
2470.0000 -131.95846 -125.16830 6.79016 2.54265 -125.47707 883.25955
|
|
2475.0000 -131.45275 -124.76501 6.68774 2.54006 -125.51444 870.77093
|
|
2480.0000 -130.55626 -124.26674 6.28952 2.61923 -124.36953 931.28859
|
|
2485.0000 -130.63300 -124.41479 6.21821 2.61287 -124.46154 916.85402
|
|
2490.0000 -132.11587 -125.89134 6.22453 2.59520 -124.71707 930.35248
|
|
2495.0000 -131.76904 -125.54039 6.22865 2.54745 -125.40759 878.82529
|
|
2500.0000 -130.79500 -125.24965 5.54534 2.50764 -125.98335 853.21400
|
|
FREEZING PROCESS: loop number 11 T-loop= 899.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 899.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.48427 1.74243 3.01526
|
|
force_rgl> df(natom) 0.56839 1.53389 -1.63811
|
|
2505.0000 -131.36780 -124.83132 6.53648 2.55364 -125.31806 862.36431
|
|
2510.0000 -131.94260 -126.15476 5.78784 2.56523 -125.15043 894.30214
|
|
2515.0000 -132.92220 -127.20239 5.71981 2.48853 -126.25970 864.21958
|
|
2520.0000 -130.88872 -124.44959 6.43912 2.51098 -125.93506 846.26093
|
|
2525.0000 -132.31180 -126.98561 5.32618 2.52528 -125.72823 881.01334
|
|
2530.0000 -133.76913 -127.53339 6.23574 2.40528 -127.46379 772.48919
|
|
2535.0000 -131.78015 -125.84689 5.93327 2.51222 -125.91714 852.01886
|
|
2540.0000 -132.45480 -125.37410 7.08070 2.56360 -125.17402 890.43464
|
|
2545.0000 -133.08797 -127.12302 5.96494 2.49541 -126.16027 836.73372
|
|
2550.0000 -131.36430 -125.32874 6.03556 2.45655 -126.72228 815.55359
|
|
2555.0000 -132.51177 -125.84062 6.67116 2.50383 -126.03849 840.27854
|
|
2560.0000 -132.19008 -125.25979 6.93029 2.57660 -124.98603 919.99565
|
|
2565.0000 -131.61384 -125.60685 6.00698 2.54546 -125.43645 868.63203
|
|
2570.0000 -132.01930 -126.80475 5.21455 2.48174 -126.35799 812.93119
|
|
2575.0000 -132.74539 -127.02431 5.72108 2.45732 -126.71110 809.44860
|
|
2580.0000 -132.45674 -127.16338 5.29337 2.42194 -127.22275 774.52966
|
|
2585.0000 -131.88724 -125.68565 6.20159 2.49441 -126.17470 867.91487
|
|
2590.0000 -132.21775 -125.58101 6.63675 2.51557 -125.86876 890.69797
|
|
2595.0000 -132.32605 -125.50192 6.82413 2.48530 -126.30653 873.75829
|
|
2600.0000 -131.45756 -124.75077 6.70678 2.54391 -125.45885 888.94939
|
|
2605.0000 -131.83811 -124.91080 6.92731 2.56603 -125.13893 912.61466
|
|
2610.0000 -130.86995 -125.63715 5.23279 2.55337 -125.32199 920.08718
|
|
2615.0000 -131.45792 -125.25350 6.20442 2.54666 -125.41909 892.10084
|
|
2620.0000 -132.14113 -125.12119 7.01994 2.56112 -125.20990 893.41121
|
|
2625.0000 -132.04457 -127.18101 4.86355 2.49080 -126.22692 842.32639
|
|
2630.0000 -132.28917 -127.06131 5.22786 2.43533 -127.02921 800.29142
|
|
2635.0000 -133.42511 -127.96177 5.46334 2.44219 -126.93000 826.76976
|
|
2640.0000 -131.07224 -124.88978 6.18247 2.50688 -125.99440 855.09268
|
|
2645.0000 -132.15270 -126.18489 5.96781 2.48542 -126.30474 860.26412
|
|
2650.0000 -130.02628 -123.92324 6.10304 2.56466 -125.15877 866.04470
|
|
2655.0000 -130.36029 -123.96774 6.39255 2.66468 -123.71226 969.27280
|
|
2660.0000 -130.56054 -124.47007 6.09047 2.65746 -123.81668 930.56081
|
|
2665.0000 -130.68439 -123.58226 7.10213 2.62707 -124.25615 903.73492
|
|
2670.0000 -130.06382 -123.13539 6.92843 2.69639 -123.25360 1006.64745
|
|
2675.0000 -131.48105 -124.23961 7.24144 2.63375 -124.15954 977.96918
|
|
2680.0000 -130.71485 -123.83239 6.88246 2.65174 -123.89930 935.10296
|
|
2685.0000 -129.78173 -124.14530 5.63643 2.64142 -124.04858 934.52786
|
|
2690.0000 -130.80171 -124.92573 5.87599 2.61278 -124.46277 931.21931
|
|
2695.0000 -129.55383 -123.61546 5.93837 2.62313 -124.31308 929.02107
|
|
2700.0000 -130.35992 -121.76581 8.59411 2.69068 -123.33622 1003.94439
|
|
2705.0000 -129.65014 -123.14045 6.50969 2.71579 -122.97306 1021.51261
|
|
2710.0000 -129.28406 -122.27509 7.00897 2.78044 -122.03802 1076.46793
|
|
2715.0000 -129.97111 -122.44335 7.52776 2.81112 -121.59434 1028.17735
|
|
2720.0000 -129.18493 -121.22387 7.96106 2.79546 -121.82083 1030.06007
|
|
2725.0000 -130.85983 -124.79959 6.06024 2.75986 -122.33561 1036.22348
|
|
2730.0000 -133.26344 -127.03123 6.23220 2.49791 -126.12407 880.50733
|
|
2735.0000 -133.37313 -126.58843 6.78470 2.42424 -127.18961 825.94082
|
|
2740.0000 -131.53701 -125.24213 6.29488 2.52484 -125.73458 891.42383
|
|
2745.0000 -130.32557 -124.03994 6.28563 2.62263 -124.32037 922.88688
|
|
2750.0000 -131.50932 -125.73723 5.77210 2.59072 -124.78191 899.51200
|
|
FREEZING PROCESS: loop number 12 T-loop= 874.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 874.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55750 -0.23959 0.40509
|
|
force_rgl> df(natom) -0.20890 -0.14591 -2.14624
|
|
2755.0000 -132.65413 -125.99359 6.66054 2.51299 -125.90604 826.18486
|
|
2760.0000 -131.26482 -124.46283 6.80199 2.52479 -125.73529 866.74469
|
|
2765.0000 -131.94750 -125.27139 6.67611 2.61909 -124.37153 962.35358
|
|
2770.0000 -132.42450 -125.60598 6.81853 2.47959 -126.38911 850.86921
|
|
2775.0000 -132.68733 -126.49069 6.19664 2.48690 -126.28340 860.14076
|
|
2780.0000 -132.38830 -126.78579 5.60251 2.47494 -126.45632 837.74321
|
|
2785.0000 -132.42760 -126.36392 6.06369 2.50977 -125.95259 852.07365
|
|
2790.0000 -132.64225 -126.89725 5.74500 2.46380 -126.61746 845.68097
|
|
2795.0000 -131.61208 -126.74245 4.86963 2.43903 -126.97565 804.63276
|
|
2800.0000 -130.50410 -124.21926 6.28484 2.57303 -125.03770 883.26079
|
|
2805.0000 -130.88938 -125.80112 5.08826 2.59218 -124.76079 906.44240
|
|
2810.0000 -131.97494 -124.93096 7.04398 2.52763 -125.69423 864.37571
|
|
2815.0000 -131.78308 -126.23730 5.54578 2.55177 -125.34509 896.14966
|
|
2820.0000 -132.36769 -126.31336 6.05433 2.53372 -125.60626 882.52411
|
|
2825.0000 -131.69160 -125.42486 6.26673 2.54165 -125.49151 883.62265
|
|
2830.0000 -133.10271 -125.88700 7.21571 2.60875 -124.52113 914.58180
|
|
2835.0000 -134.16344 -127.77314 6.39030 2.52872 -125.67848 860.98967
|
|
2840.0000 -131.81438 -126.32642 5.48795 2.45891 -126.68811 831.61938
|
|
2845.0000 -132.57646 -125.58546 6.99100 2.54229 -125.48225 889.35003
|
|
2850.0000 -131.59683 -125.06922 6.52761 2.56295 -125.18343 922.91632
|
|
2855.0000 -131.90590 -125.68929 6.21661 2.57049 -125.07440 879.51185
|
|
2860.0000 -133.89146 -127.84949 6.04197 2.44380 -126.90668 795.63419
|
|
2865.0000 -133.44951 -128.08812 5.36139 2.39459 -127.61837 784.37836
|
|
2870.0000 -133.57143 -127.66302 5.90841 2.36763 -128.00826 769.62626
|
|
2875.0000 -131.92218 -125.50859 6.41359 2.45098 -126.80283 823.31570
|
|
2880.0000 -131.61123 -125.43948 6.17175 2.51676 -125.85150 882.53310
|
|
2885.0000 -131.82542 -126.12322 5.70221 2.55982 -125.22877 868.48265
|
|
2890.0000 -131.09937 -124.05697 7.04240 2.54881 -125.38803 908.85867
|
|
2895.0000 -130.24405 -124.22095 6.02310 2.61853 -124.37959 943.89870
|
|
2900.0000 -131.66688 -126.13242 5.53445 2.62591 -124.27292 918.16377
|
|
2905.0000 -132.21702 -127.57272 4.64429 2.42665 -127.15464 815.99724
|
|
2910.0000 -131.98895 -125.96119 6.02776 2.43034 -127.10140 821.91318
|
|
2915.0000 -132.07534 -125.62502 6.45032 2.49917 -126.10588 822.62702
|
|
2920.0000 -131.46548 -124.89931 6.56617 2.55754 -125.26177 892.76280
|
|
2925.0000 -132.09970 -125.31821 6.78149 2.56657 -125.13116 924.10607
|
|
2930.0000 -130.75130 -124.34387 6.40743 2.54514 -125.44107 892.96572
|
|
2935.0000 -130.64902 -123.79736 6.85166 2.66762 -123.66965 961.08899
|
|
2940.0000 -130.39032 -125.22179 5.16852 2.56880 -125.09880 900.00809
|
|
2945.0000 -131.90026 -125.21974 6.68052 2.56717 -125.12246 889.99188
|
|
2950.0000 -130.99406 -125.32984 5.66422 2.53785 -125.54642 877.94223
|
|
2955.0000 -131.53309 -124.72970 6.80339 2.56695 -125.12557 881.52459
|
|
2960.0000 -131.42280 -124.12707 7.29573 2.58432 -124.87439 894.92041
|
|
2965.0000 -132.49070 -126.17538 6.31532 2.56589 -125.14090 920.69524
|
|
2970.0000 -131.19172 -125.45760 5.73412 2.53164 -125.63636 842.34073
|
|
2975.0000 -132.50360 -126.51571 5.98789 2.54201 -125.48630 899.96367
|
|
2980.0000 -132.27478 -126.73922 5.53556 2.48259 -126.34573 865.99040
|
|
2985.0000 -132.57116 -126.81526 5.75590 2.49132 -126.21936 855.17779
|
|
2990.0000 -132.42002 -126.73448 5.68554 2.49748 -126.13036 787.41880
|
|
2995.0000 -132.40853 -125.77113 6.63740 2.50570 -126.01147 842.27543
|
|
3000.0000 -132.29737 -126.22831 6.06906 2.52377 -125.75008 889.31229
|
|
FREEZING PROCESS: loop number 13 T-loop= 849.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 849.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93150 -0.50615 2.67605
|
|
force_rgl> df(natom) 1.97764 1.96850 -0.60760
|
|
3005.0000 -131.86339 -125.74605 6.11733 2.52104 -125.78957 885.06155
|
|
3010.0000 -132.06575 -125.15931 6.90644 2.52400 -125.74676 912.28482
|
|
3015.0000 -129.85492 -123.61510 6.23982 2.64228 -124.03612 937.28674
|
|
3020.0000 -131.82781 -125.90426 5.92355 2.61898 -124.37316 899.54059
|
|
3025.0000 -133.60393 -126.41244 7.19150 2.47034 -126.52278 852.66287
|
|
3030.0000 -134.18420 -128.01237 6.17183 2.40376 -127.48572 788.02370
|
|
3035.0000 -133.51014 -127.80059 5.70955 2.37729 -127.86854 780.60524
|
|
3040.0000 -132.95485 -126.96468 5.99017 2.44110 -126.94577 804.25879
|
|
3045.0000 -131.60797 -125.86609 5.74188 2.50928 -125.95961 882.35390
|
|
3050.0000 -131.09902 -125.39962 5.69940 2.49199 -126.20977 845.22551
|
|
3055.0000 -131.59717 -124.69434 6.90282 2.58963 -124.79761 897.36714
|
|
3060.0000 -131.56095 -125.29025 6.27070 2.59723 -124.68775 888.38741
|
|
3065.0000 -131.71180 -126.50800 5.20380 2.52021 -125.80159 831.62016
|
|
3070.0000 -133.08422 -127.62410 5.46011 2.46612 -126.58394 857.35770
|
|
3075.0000 -132.40233 -127.04900 5.35333 2.44493 -126.89040 823.48048
|
|
3080.0000 -132.34354 -125.48039 6.86314 2.47757 -126.41829 874.30961
|
|
3085.0000 -131.93574 -126.60500 5.33075 2.52403 -125.74632 911.44238
|
|
3090.0000 -132.36086 -126.55916 5.80170 2.45899 -126.68693 857.08132
|
|
3095.0000 -131.61978 -125.78674 5.83304 2.50505 -126.02083 870.67733
|
|
3100.0000 -131.14171 -125.12469 6.01702 2.59943 -124.65588 914.71508
|
|
3105.0000 -131.05006 -124.55684 6.49322 2.59305 -124.74820 940.91211
|
|
3110.0000 -132.30836 -125.63935 6.66901 2.52419 -125.74409 902.84002
|
|
3115.0000 -131.43005 -125.10414 6.32591 2.58130 -124.91813 877.67351
|
|
3120.0000 -131.71894 -125.32900 6.38994 2.52538 -125.72678 839.02712
|
|
3125.0000 -133.13224 -126.39779 6.73445 2.54317 -125.46949 887.00455
|
|
3130.0000 -132.44001 -126.35558 6.08443 2.48073 -126.37259 846.06889
|
|
3135.0000 -133.71085 -127.62373 6.08712 2.43323 -127.05957 829.68085
|
|
3140.0000 -132.75642 -128.34756 4.40886 2.40488 -127.46958 767.13234
|
|
3145.0000 -131.97808 -125.26510 6.71298 2.44588 -126.87656 817.27153
|
|
3150.0000 -132.04847 -125.07932 6.96915 2.55561 -125.28956 902.64119
|
|
3155.0000 -130.75916 -125.08151 5.67765 2.55605 -125.28320 876.22796
|
|
3160.0000 -129.61542 -124.11371 5.50170 2.63748 -124.10561 948.41477
|
|
3165.0000 -131.71182 -125.49601 6.21581 2.58787 -124.82310 902.77862
|
|
3170.0000 -131.07741 -123.63012 7.44729 2.60649 -124.55383 938.23213
|
|
3175.0000 -130.94540 -124.64156 6.30384 2.59552 -124.71236 942.32625
|
|
3180.0000 -132.55417 -125.32842 7.22574 2.56656 -125.13124 910.80919
|
|
3185.0000 -131.00786 -124.87685 6.13101 2.56916 -125.09365 898.15798
|
|
3190.0000 -132.37571 -125.87923 6.49648 2.54642 -125.42259 909.97138
|
|
3195.0000 -132.22109 -125.50019 6.72089 2.49488 -126.16796 865.14045
|
|
3200.0000 -131.58857 -126.56268 5.02589 2.48892 -126.25415 836.12692
|
|
3205.0000 -132.41387 -125.95431 6.45956 2.48615 -126.29424 851.13542
|
|
3210.0000 -132.05841 -126.25983 5.79857 2.49766 -126.12768 879.97364
|
|
3215.0000 -132.04552 -125.48483 6.56069 2.47804 -126.41154 812.63488
|
|
3220.0000 -131.77112 -125.45900 6.31212 2.50244 -126.05858 833.61082
|
|
3225.0000 -131.91707 -125.79107 6.12600 2.48779 -126.27046 851.37919
|
|
3230.0000 -132.34018 -127.02953 5.31065 2.43347 -127.05608 785.13508
|
|
3235.0000 -132.22204 -125.90082 6.32121 2.52075 -125.79380 852.28630
|
|
3240.0000 -134.23562 -127.45334 6.78227 2.47773 -126.41596 812.29398
|
|
3245.0000 -131.78247 -127.18686 4.59561 2.44135 -126.94216 820.61997
|
|
3250.0000 -132.36772 -126.18950 6.17821 2.41901 -127.26517 787.14952
|
|
FREEZING PROCESS: loop number 14 T-loop= 824.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 824.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.30011 1.39424 -4.13851
|
|
force_rgl> df(natom) -1.91104 -3.85003 9.09071
|
|
3255.0000 -131.23405 -124.68710 6.54695 2.52327 -125.75728 867.83852
|
|
3260.0000 -131.84026 -125.37386 6.46640 2.56862 -125.10142 867.82226
|
|
3265.0000 -132.75303 -126.95910 5.79393 2.51120 -125.93190 879.71985
|
|
3270.0000 -132.42792 -125.97953 6.44839 2.47803 -126.41166 833.90712
|
|
3275.0000 -132.17883 -126.93080 5.24802 2.46166 -126.64844 830.05232
|
|
3280.0000 -133.36249 -127.05767 6.30482 2.46357 -126.62081 863.24541
|
|
3285.0000 -132.28866 -125.07365 7.21502 2.53539 -125.58203 861.16511
|
|
3290.0000 -131.66532 -126.24024 5.42509 2.50650 -125.99983 852.91035
|
|
3295.0000 -131.40385 -126.88390 4.51995 2.45586 -126.73232 815.73475
|
|
3300.0000 -132.66415 -126.49924 6.16491 2.43432 -127.04382 805.48326
|
|
3305.0000 -130.41540 -125.07649 5.33891 2.49843 -126.11665 838.12902
|
|
3310.0000 -132.02149 -125.27809 6.74340 2.57138 -125.06155 892.88187
|
|
3315.0000 -133.20367 -126.51921 6.68446 2.50846 -125.97155 848.55236
|
|
3320.0000 -132.11916 -125.74548 6.37368 2.46017 -126.66995 825.25306
|
|
3325.0000 -133.02058 -127.42218 5.59840 2.48333 -126.33495 876.74156
|
|
3330.0000 -132.29069 -127.77781 4.51288 2.40716 -127.43660 765.85518
|
|
3335.0000 -132.11020 -126.00050 6.10970 2.50838 -125.97266 833.53733
|
|
3340.0000 -131.68666 -124.80328 6.88337 2.57669 -124.98475 879.36587
|
|
3345.0000 -132.42883 -126.61702 5.81180 2.51435 -125.88638 847.77652
|
|
3350.0000 -133.98649 -127.99841 5.98808 2.36243 -128.08345 767.37002
|
|
3355.0000 -132.26771 -126.75410 5.51361 2.39754 -127.57577 766.77620
|
|
3360.0000 -132.04083 -126.28107 5.75976 2.47264 -126.48954 829.66574
|
|
3365.0000 -133.08227 -127.27521 5.80706 2.43432 -127.04375 788.66109
|
|
3370.0000 -133.64705 -128.52014 5.12690 2.35036 -128.25801 710.96026
|
|
3375.0000 -132.68320 -127.43372 5.24948 2.38357 -127.77775 766.04308
|
|
3380.0000 -131.15294 -126.40412 4.74882 2.45059 -126.80853 784.43147
|
|
3385.0000 -131.24476 -125.70797 5.53680 2.52375 -125.75035 859.65853
|
|
3390.0000 -130.24685 -125.16885 5.07800 2.55294 -125.32824 875.68697
|
|
3395.0000 -132.68498 -127.07891 5.60607 2.50101 -126.07930 843.99139
|
|
3400.0000 -133.18439 -127.01446 6.16993 2.43748 -126.99806 825.38061
|
|
3405.0000 -131.59565 -126.73371 4.86194 2.41185 -127.36881 798.09104
|
|
3410.0000 -132.90329 -125.99125 6.91204 2.47155 -126.50541 805.50057
|
|
3415.0000 -132.53700 -126.29034 6.24666 2.52988 -125.66174 860.84185
|
|
3420.0000 -132.42806 -126.92254 5.50552 2.46061 -126.66356 831.72271
|
|
3425.0000 -131.88062 -126.34849 5.53213 2.42723 -127.14633 814.16641
|
|
3430.0000 -132.14349 -125.89799 6.24550 2.44951 -126.82404 801.78713
|
|
3435.0000 -133.10426 -126.78154 6.32272 2.50748 -125.98566 830.21459
|
|
3440.0000 -132.60604 -126.76782 5.83822 2.42360 -127.19888 784.79806
|
|
3445.0000 -131.55387 -126.82262 4.73126 2.44183 -126.93518 798.98749
|
|
3450.0000 -132.60622 -127.02089 5.58533 2.47314 -126.48235 833.29813
|
|
3455.0000 -132.40835 -126.48973 5.91862 2.46255 -126.63545 845.98328
|
|
3460.0000 -132.23561 -125.86179 6.37383 2.47333 -126.47964 827.69643
|
|
3465.0000 -131.91431 -126.82440 5.08991 2.44302 -126.91800 818.74727
|
|
3470.0000 -132.78001 -127.05263 5.72738 2.44761 -126.85150 797.52308
|
|
3475.0000 -133.63603 -127.79863 5.83740 2.39688 -127.58528 758.55394
|
|
3480.0000 -133.81253 -128.39287 5.41966 2.35517 -128.18849 768.43777
|
|
3485.0000 -134.01758 -128.36099 5.65659 2.35559 -128.18234 753.04890
|
|
3490.0000 -133.44954 -126.68487 6.76468 2.36423 -128.05742 785.79698
|
|
3495.0000 -132.42137 -127.29274 5.12863 2.42225 -127.21834 812.50247
|
|
3500.0000 -131.72358 -127.27804 4.44554 2.40195 -127.51189 740.64275
|
|
FREEZING PROCESS: loop number 15 T-loop= 799.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 799.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.11999 -2.83327 4.56997
|
|
force_rgl> df(natom) 0.72984 1.49473 0.91892
|
|
3505.0000 -133.04693 -126.73093 6.31600 2.38697 -127.72856 774.35723
|
|
3510.0000 -131.44247 -125.49628 5.94618 2.50578 -126.01023 865.58297
|
|
3515.0000 -132.46457 -125.83262 6.63196 2.57943 -124.94516 909.00927
|
|
3520.0000 -132.14765 -126.43999 5.70766 2.50013 -126.09204 837.13551
|
|
3525.0000 -132.25519 -126.60866 5.64653 2.41342 -127.34598 797.64510
|
|
3530.0000 -131.59867 -125.51464 6.08402 2.50381 -126.03881 850.06547
|
|
3535.0000 -132.64774 -126.66230 5.98544 2.49431 -126.17614 885.64097
|
|
3540.0000 -132.62308 -126.85627 5.76680 2.48078 -126.37192 824.97805
|
|
3545.0000 -131.68433 -125.28020 6.40413 2.49732 -126.13257 853.82373
|
|
3550.0000 -133.07290 -127.02308 6.04981 2.49995 -126.09463 888.24437
|
|
3555.0000 -132.21724 -126.33121 5.88603 2.47146 -126.50662 810.57603
|
|
3560.0000 -134.12155 -128.85589 5.26565 2.33470 -128.48458 732.45152
|
|
3565.0000 -133.69475 -126.80260 6.89216 2.36448 -128.05383 777.11345
|
|
3570.0000 -132.38393 -126.22141 6.16252 2.46646 -126.57898 828.87581
|
|
3575.0000 -133.35761 -125.89688 7.46072 2.49095 -126.22472 817.74635
|
|
3580.0000 -132.67552 -126.01667 6.65885 2.52385 -125.74894 886.42388
|
|
3585.0000 -133.48950 -128.09055 5.39894 2.45906 -126.68592 802.22468
|
|
3590.0000 -132.86189 -126.92525 5.93664 2.39722 -127.58028 777.96737
|
|
3595.0000 -133.43849 -126.90695 6.53154 2.43124 -127.08825 799.39362
|
|
3600.0000 -132.81465 -127.00550 5.80916 2.45292 -126.77483 832.10759
|
|
3605.0000 -131.61090 -125.83074 5.78016 2.48779 -126.27053 825.23752
|
|
3610.0000 -132.26510 -126.76707 5.49804 2.50008 -126.09270 859.90359
|
|
3615.0000 -132.83245 -127.73456 5.09790 2.43064 -127.09696 773.94683
|
|
3620.0000 -133.41713 -127.72763 5.68950 2.36165 -128.09480 735.85695
|
|
3625.0000 -132.42106 -127.46753 4.95353 2.38886 -127.70128 745.28412
|
|
3630.0000 -132.65195 -128.36526 4.28669 2.39098 -127.67055 794.51655
|
|
3635.0000 -134.21693 -129.10334 5.11359 2.32673 -128.59977 725.51300
|
|
3640.0000 -133.46480 -126.79645 6.66834 2.38092 -127.81603 775.52818
|
|
3645.0000 -132.88770 -126.79344 6.09427 2.46367 -126.61927 832.26070
|
|
3650.0000 -134.21062 -129.44095 4.76967 2.38683 -127.73057 789.54619
|
|
3655.0000 -134.66360 -129.58378 5.07982 2.26552 -129.48497 694.81371
|
|
3660.0000 -133.17266 -127.95038 5.22228 2.33541 -128.47420 769.90154
|
|
3665.0000 -133.79330 -127.69543 6.09787 2.35327 -128.21603 751.59629
|
|
3670.0000 -132.76286 -126.42601 6.33684 2.43917 -126.97362 839.79799
|
|
3675.0000 -132.18172 -126.67733 5.50439 2.44878 -126.83468 832.63900
|
|
3680.0000 -132.84525 -125.28676 7.55850 2.45888 -126.68864 845.03845
|
|
3685.0000 -131.68027 -126.04923 5.63103 2.50990 -125.95067 854.15350
|
|
3690.0000 -133.06088 -126.68882 6.37206 2.46560 -126.59136 788.69348
|
|
3695.0000 -133.07960 -127.25794 5.82166 2.42955 -127.11275 800.77323
|
|
3700.0000 -132.12003 -126.43192 5.68811 2.40590 -127.45474 784.96279
|
|
3705.0000 -133.73965 -128.58401 5.15564 2.38280 -127.78889 782.75079
|
|
3710.0000 -132.87144 -128.29001 4.58143 2.31084 -128.82958 712.01068
|
|
3715.0000 -133.28435 -128.12280 5.16155 2.35397 -128.20588 750.20032
|
|
3720.0000 -131.56178 -127.10295 4.45884 2.34815 -128.28999 742.87204
|
|
3725.0000 -133.93054 -126.92832 7.00223 2.44889 -126.83302 832.69031
|
|
3730.0000 -133.68239 -127.85087 5.83152 2.39632 -127.59329 779.21335
|
|
3735.0000 -134.40687 -128.32106 6.08582 2.33568 -128.47041 732.49404
|
|
3740.0000 -132.17292 -126.86440 5.30851 2.43085 -127.09398 812.74198
|
|
3745.0000 -132.51569 -127.07906 5.43663 2.40702 -127.43858 801.14256
|
|
3750.0000 -133.91301 -128.09039 5.82262 2.39892 -127.55568 801.41721
|
|
FREEZING PROCESS: loop number 16 T-loop= 774.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 774.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.31696 2.46985 -2.61635
|
|
force_rgl> df(natom) 4.10289 -3.14392 1.08316
|
|
3755.0000 -133.28257 -128.35436 4.92820 2.38270 -127.79028 785.18739
|
|
3760.0000 -135.40919 -130.14566 5.26353 2.31867 -128.71640 712.04522
|
|
3765.0000 -133.03426 -128.85533 4.17894 2.24778 -129.74165 676.80342
|
|
3770.0000 -132.83430 -126.99295 5.84134 2.35508 -128.18982 744.98325
|
|
3775.0000 -134.39007 -129.10124 5.28883 2.37598 -127.88757 758.80501
|
|
3780.0000 -132.92010 -127.93162 4.98848 2.34305 -128.36370 730.72572
|
|
3785.0000 -131.83215 -126.03905 5.79310 2.44369 -126.90821 790.29463
|
|
3790.0000 -133.86041 -128.59798 5.26243 2.43465 -127.03901 783.82439
|
|
3795.0000 -132.66614 -127.11035 5.55579 2.34099 -128.39358 723.24854
|
|
3800.0000 -132.80541 -127.26317 5.54225 2.41919 -127.26260 809.72366
|
|
3805.0000 -132.81093 -127.27602 5.53491 2.43565 -127.02453 787.10914
|
|
3810.0000 -134.06164 -128.57182 5.48983 2.36615 -128.02969 748.93486
|
|
3815.0000 -133.99158 -128.38351 5.60807 2.32857 -128.57320 724.60119
|
|
3820.0000 -133.53729 -126.53704 7.00025 2.36899 -127.98857 738.81595
|
|
3825.0000 -132.81358 -127.12470 5.68887 2.41547 -127.31646 789.64530
|
|
3830.0000 -132.77249 -126.94878 5.82372 2.40022 -127.53695 778.65533
|
|
3835.0000 -133.94804 -128.81676 5.13128 2.34704 -128.30613 737.24203
|
|
3840.0000 -133.54698 -129.38921 4.15777 2.28541 -129.19740 685.42345
|
|
3845.0000 -134.45521 -128.15666 6.29855 2.33614 -128.46372 727.70460
|
|
3850.0000 -132.77254 -127.34759 5.42495 2.40439 -127.47661 783.01152
|
|
3855.0000 -132.75412 -127.15906 5.59506 2.41646 -127.30209 775.16577
|
|
3860.0000 -132.62008 -127.31178 5.30830 2.45570 -126.73450 839.97953
|
|
3865.0000 -134.43637 -129.13033 5.30604 2.38476 -127.76058 790.26091
|
|
3870.0000 -132.76305 -126.97886 5.78419 2.35808 -128.14641 785.03894
|
|
3875.0000 -132.59714 -126.92840 5.66874 2.44566 -126.87977 826.83325
|
|
3880.0000 -134.24192 -128.66101 5.58092 2.34784 -128.29443 735.22834
|
|
3885.0000 -132.60382 -126.94196 5.66186 2.36552 -128.03878 755.53575
|
|
3890.0000 -132.24081 -126.96861 5.27220 2.40479 -127.47078 787.39145
|
|
3895.0000 -134.00622 -128.45438 5.55184 2.40408 -127.48107 782.84653
|
|
3900.0000 -133.63059 -128.18879 5.44180 2.33663 -128.45665 748.79189
|
|
3905.0000 -133.46232 -128.61496 4.84735 2.35699 -128.16209 765.62232
|
|
3910.0000 -133.13963 -128.26529 4.87434 2.32972 -128.55661 727.76267
|
|
3915.0000 -133.42987 -127.96342 5.46645 2.36238 -128.08426 765.46208
|
|
3920.0000 -132.03862 -126.54895 5.48967 2.42844 -127.12875 788.05304
|
|
3925.0000 -130.95468 -124.71957 6.23511 2.52369 -125.75125 848.81781
|
|
3930.0000 -130.53234 -124.86244 5.66990 2.60955 -124.50959 902.68652
|
|
3935.0000 -132.82646 -127.11644 5.71002 2.52008 -125.80350 858.31471
|
|
3940.0000 -132.88057 -128.55903 4.32154 2.38369 -127.77604 743.71908
|
|
3945.0000 -133.29546 -127.92360 5.37186 2.42482 -127.18111 776.17973
|
|
3950.0000 -132.33565 -126.79720 5.53844 2.48715 -126.27977 841.22196
|
|
3955.0000 -132.30030 -126.43131 5.86900 2.42120 -127.23352 790.33492
|
|
3960.0000 -132.25475 -125.52688 6.72787 2.47474 -126.45926 799.24357
|
|
3965.0000 -132.95763 -127.43499 5.52264 2.46916 -126.53989 812.18691
|
|
3970.0000 -133.03168 -127.25644 5.77523 2.39778 -127.57225 791.98774
|
|
3975.0000 -134.37359 -127.90072 6.47287 2.39993 -127.54109 796.81095
|
|
3980.0000 -132.38650 -126.99522 5.39128 2.43522 -127.03075 838.30170
|
|
3985.0000 -132.96803 -127.78115 5.18687 2.41660 -127.30005 795.75510
|
|
3990.0000 -133.20144 -128.07301 5.12843 2.37518 -127.89901 772.48489
|
|
3995.0000 -133.65217 -129.28967 4.36250 2.30424 -128.92508 716.66968
|
|
4000.0000 -133.60965 -128.31125 5.29840 2.32601 -128.61014 723.88520
|
|
FREEZING PROCESS: loop number 17 T-loop= 749.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 749.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.74983 -0.77472 2.95581
|
|
force_rgl> df(natom) -1.23041 0.63667 0.20718
|
|
4005.0000 -132.56279 -127.32234 5.24045 2.38433 -127.76676 750.24679
|
|
4010.0000 -132.56645 -127.13159 5.43486 2.40284 -127.49909 767.53908
|
|
4015.0000 -132.64334 -127.01921 5.62413 2.48734 -126.27698 853.97075
|
|
4020.0000 -132.68029 -127.04655 5.63374 2.44037 -126.95629 795.49039
|
|
4025.0000 -133.08253 -127.11435 5.96818 2.45335 -126.76861 817.66596
|
|
4030.0000 -134.03485 -128.22011 5.81474 2.38795 -127.71442 775.03093
|
|
4035.0000 -132.39292 -127.29220 5.10072 2.31749 -128.73340 716.25372
|
|
4040.0000 -132.92138 -127.75098 5.17041 2.37463 -127.90697 754.21499
|
|
4045.0000 -133.94336 -128.71868 5.22468 2.31149 -128.82015 707.99001
|
|
4050.0000 -134.50315 -130.59619 3.90696 2.24584 -129.76969 664.76100
|
|
4055.0000 -133.80958 -128.33297 5.47661 2.27629 -129.32923 697.78117
|
|
4060.0000 -134.67604 -128.99289 5.68315 2.32491 -128.62614 743.98838
|
|
4065.0000 -133.99532 -129.65736 4.33797 2.29093 -129.11754 700.57447
|
|
4070.0000 -133.64195 -129.29047 4.35149 2.28657 -129.18062 705.51400
|
|
4075.0000 -134.11396 -128.88850 5.22546 2.21818 -130.16963 652.69054
|
|
4080.0000 -132.48089 -126.59791 5.88297 2.37471 -127.90595 744.85058
|
|
4085.0000 -132.40875 -126.78732 5.62143 2.44792 -126.84705 811.58998
|
|
4090.0000 -132.34223 -126.53963 5.80260 2.47461 -126.46102 805.22623
|
|
4095.0000 -131.17528 -125.74375 5.43152 2.49481 -126.16896 845.38545
|
|
4100.0000 -131.69336 -125.72326 5.97011 2.54467 -125.44790 883.59346
|
|
4105.0000 -131.06455 -125.75687 5.30768 2.50175 -126.06861 839.26209
|
|
4110.0000 -132.95507 -128.38284 4.57223 2.42708 -127.14843 806.70588
|
|
4115.0000 -133.44215 -128.33066 5.11149 2.35220 -128.23144 743.12407
|
|
4120.0000 -133.30315 -127.50834 5.79481 2.36184 -128.09208 753.07350
|
|
4125.0000 -134.22269 -128.78012 5.44257 2.35121 -128.24579 747.47751
|
|
4130.0000 -132.92952 -127.45981 5.46970 2.41457 -127.32938 801.93613
|
|
4135.0000 -133.35082 -127.99404 5.35678 2.38503 -127.75666 774.92150
|
|
4140.0000 -135.06678 -130.71639 4.35039 2.24913 -129.72205 694.36632
|
|
4145.0000 -134.25585 -129.73653 4.51932 2.18340 -130.67274 635.73318
|
|
4150.0000 -134.33724 -129.57058 4.76665 2.24691 -129.75411 674.64070
|
|
4155.0000 -134.81198 -129.76530 5.04669 2.26410 -129.50564 698.31420
|
|
4160.0000 -133.66551 -129.32176 4.34375 2.25914 -129.57727 692.38869
|
|
4165.0000 -133.37501 -128.44059 4.93442 2.28965 -129.13611 682.00575
|
|
4170.0000 -133.62306 -127.47080 6.15226 2.29704 -129.02922 692.51352
|
|
4175.0000 -132.12285 -126.40043 5.72242 2.43136 -127.08662 816.31125
|
|
4180.0000 -133.49372 -127.56618 5.92754 2.43749 -126.99799 818.67289
|
|
4185.0000 -133.02481 -128.25126 4.77355 2.37980 -127.83223 746.75552
|
|
4190.0000 -133.63630 -128.84506 4.79124 2.33625 -128.46214 714.19515
|
|
4195.0000 -133.10123 -127.84312 5.25810 2.33333 -128.50439 723.14701
|
|
4200.0000 -133.62935 -128.77011 4.85924 2.32814 -128.57942 734.65560
|
|
4205.0000 -136.00094 -130.31443 5.68652 2.24400 -129.79626 683.42324
|
|
4210.0000 -134.63473 -129.20674 5.42799 2.27544 -129.34153 711.28122
|
|
4215.0000 -131.49713 -126.26534 5.23179 2.39230 -127.65149 791.91235
|
|
4220.0000 -133.84925 -128.20910 5.64015 2.40033 -127.53537 794.63844
|
|
4225.0000 -134.33896 -128.10598 6.23298 2.34584 -128.32341 755.48716
|
|
4230.0000 -131.78467 -126.15398 5.63069 2.43859 -126.98207 808.27992
|
|
4235.0000 -133.34765 -127.64738 5.70027 2.45820 -126.69846 832.60218
|
|
4240.0000 -134.19683 -127.67836 6.51847 2.40868 -127.41452 768.24403
|
|
4245.0000 -133.86177 -127.92237 5.93940 2.37413 -127.91424 790.50349
|
|
4250.0000 -134.73305 -129.46780 5.26525 2.33102 -128.53777 731.97604
|
|
FREEZING PROCESS: loop number 18 T-loop= 724.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 724.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.06668 1.18501 -3.15678
|
|
force_rgl> df(natom) 1.26332 1.41718 1.01846
|
|
4255.0000 -134.47728 -129.77379 4.70349 2.31217 -128.81042 722.74440
|
|
4260.0000 -133.30765 -128.51592 4.79173 2.32747 -128.58916 743.04187
|
|
4265.0000 -132.98258 -128.42956 4.55302 2.35759 -128.15345 750.04451
|
|
4270.0000 -133.00348 -127.19256 5.81092 2.37610 -127.88582 774.57025
|
|
4275.0000 -133.05639 -127.39585 5.66054 2.37598 -127.88747 776.66731
|
|
4280.0000 -133.30753 -127.84002 5.46751 2.36106 -128.10326 739.66322
|
|
4285.0000 -133.50235 -129.09508 4.40727 2.34775 -128.29580 757.95483
|
|
4290.0000 -134.38525 -128.62613 5.75912 2.32737 -128.59059 760.36229
|
|
4295.0000 -133.81832 -129.37149 4.44684 2.29151 -129.10909 721.79339
|
|
4300.0000 -134.16934 -128.61527 5.55407 2.28296 -129.23287 685.77413
|
|
4305.0000 -133.95670 -129.29952 4.65718 2.28570 -129.19325 727.34480
|
|
4310.0000 -132.83697 -128.31807 4.51891 2.30534 -128.90912 708.79852
|
|
4315.0000 -132.95602 -127.99978 4.95624 2.35185 -128.23653 719.75660
|
|
4320.0000 -133.97140 -128.93125 5.04015 2.31246 -128.80622 696.67629
|
|
4325.0000 -133.28116 -127.30757 5.97359 2.37113 -127.95772 738.25201
|
|
4330.0000 -133.26079 -128.65884 4.60194 2.39386 -127.62894 751.00980
|
|
4335.0000 -134.98852 -128.85854 6.12998 2.28243 -129.24052 678.61039
|
|
4340.0000 -134.74855 -129.34942 5.39913 2.28352 -129.22473 695.74161
|
|
4345.0000 -134.77705 -129.42617 5.35088 2.24912 -129.72224 689.38637
|
|
4350.0000 -134.06310 -128.76976 5.29334 2.32959 -128.55843 742.71245
|
|
4355.0000 -134.42656 -129.45727 4.96930 2.24905 -129.72321 678.23370
|
|
4360.0000 -133.37461 -127.82062 5.55400 2.27330 -129.37250 700.64450
|
|
4365.0000 -133.71440 -128.59161 5.12279 2.33660 -128.45709 722.94367
|
|
4370.0000 -134.01579 -129.15380 4.86198 2.32633 -128.60551 715.31020
|
|
4375.0000 -133.90726 -128.37637 5.53089 2.34395 -128.35070 744.45879
|
|
4380.0000 -134.71893 -129.66739 5.05153 2.35331 -128.21544 753.65210
|
|
4385.0000 -134.98766 -130.33377 4.65389 2.22049 -130.13631 653.03591
|
|
4390.0000 -134.40348 -130.15098 4.25250 2.21577 -130.20457 643.35744
|
|
4395.0000 -133.86540 -129.09101 4.77438 2.27731 -129.31449 660.42276
|
|
4400.0000 -134.83285 -129.22488 5.60796 2.29214 -129.10008 715.17454
|
|
4405.0000 -134.07380 -129.46554 4.60827 2.25773 -129.59765 692.36273
|
|
4410.0000 -134.17285 -129.91386 4.25899 2.24582 -129.76993 669.92493
|
|
4415.0000 -133.03423 -127.86336 5.17087 2.28125 -129.25759 688.17398
|
|
4420.0000 -133.89072 -128.95583 4.93489 2.32084 -128.68495 703.16377
|
|
4425.0000 -133.09588 -127.61273 5.48315 2.35211 -128.23269 759.40225
|
|
4430.0000 -134.74906 -128.27862 6.47045 2.37242 -127.93900 751.30785
|
|
4435.0000 -133.85180 -128.10915 5.74264 2.34894 -128.27855 728.88335
|
|
4440.0000 -134.72674 -128.47511 6.25163 2.30773 -128.87456 708.81714
|
|
4445.0000 -134.85204 -129.38687 5.46517 2.33149 -128.53098 753.23726
|
|
4450.0000 -134.89650 -129.58976 5.30674 2.23894 -129.86938 641.09077
|
|
4455.0000 -134.60609 -129.83339 4.77270 2.24464 -129.78702 665.46008
|
|
4460.0000 -134.20659 -128.75986 5.44672 2.28000 -129.27564 697.50299
|
|
4465.0000 -133.58991 -127.96261 5.62730 2.32199 -128.66840 756.30506
|
|
4470.0000 -133.10770 -127.79066 5.31704 2.38388 -127.77329 777.39562
|
|
4475.0000 -133.32440 -127.96601 5.35839 2.38174 -127.80419 760.83834
|
|
4480.0000 -132.59642 -127.81451 4.78191 2.39354 -127.63360 761.39189
|
|
4485.0000 -132.97289 -127.85699 5.11591 2.38341 -127.78005 750.56867
|
|
4490.0000 -133.47139 -127.59279 5.87860 2.41206 -127.36573 828.32563
|
|
4495.0000 -133.45323 -127.03571 6.41752 2.44152 -126.93959 809.83208
|
|
4500.0000 -132.98976 -127.41893 5.57083 2.44712 -126.85864 795.15690
|
|
FREEZING PROCESS: loop number 19 T-loop= 699.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 699.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.01816 1.05762 -1.94209
|
|
force_rgl> df(natom) -1.93280 -0.86473 -1.56572
|
|
4505.0000 -135.24989 -129.44363 5.80625 2.32053 -128.68949 742.00100
|
|
4510.0000 -133.41521 -128.24107 5.17414 2.31385 -128.78602 717.15060
|
|
4515.0000 -132.94175 -127.14635 5.79539 2.38844 -127.70727 774.21023
|
|
4520.0000 -133.78776 -128.21834 5.56942 2.40565 -127.45843 801.93117
|
|
4525.0000 -134.45257 -129.79967 4.65290 2.32273 -128.65757 702.49978
|
|
4530.0000 -134.76253 -130.31598 4.44655 2.24680 -129.75577 662.92215
|
|
4535.0000 -135.27284 -130.59153 4.68131 2.20419 -130.37197 658.03978
|
|
4540.0000 -135.62280 -130.40750 5.21530 2.18696 -130.62123 634.39321
|
|
4545.0000 -133.04245 -128.50404 4.53841 2.29659 -129.03576 728.15330
|
|
4550.0000 -133.96962 -129.03290 4.93673 2.33181 -128.52634 732.27814
|
|
4555.0000 -135.14816 -129.49127 5.65689 2.30116 -128.96963 717.17297
|
|
4560.0000 -132.96095 -128.28012 4.68083 2.28548 -129.19633 688.28604
|
|
4565.0000 -133.69901 -128.19594 5.50307 2.35961 -128.12430 727.31401
|
|
4570.0000 -133.69946 -128.54719 5.15227 2.31214 -128.81080 712.47857
|
|
4575.0000 -135.08104 -130.18481 4.89623 2.30117 -128.96947 689.31559
|
|
4580.0000 -134.97300 -129.64774 5.32525 2.22097 -130.12928 653.83899
|
|
4585.0000 -134.21534 -129.61249 4.60285 2.25029 -129.70537 695.21257
|
|
4590.0000 -133.75604 -128.64334 5.11270 2.30684 -128.88739 761.25205
|
|
4595.0000 -134.33588 -130.05063 4.28525 2.25569 -129.62719 679.32626
|
|
4600.0000 -134.90238 -129.97629 4.92609 2.20329 -130.38499 651.48747
|
|
4605.0000 -134.72906 -130.37302 4.35604 2.20417 -130.37231 650.39367
|
|
4610.0000 -133.73229 -127.52471 6.20758 2.31085 -128.82952 713.86322
|
|
4615.0000 -134.31929 -128.87669 5.44260 2.34157 -128.38518 766.56722
|
|
4620.0000 -132.88724 -128.33207 4.55517 2.31784 -128.72837 735.63632
|
|
4625.0000 -131.75971 -127.24880 4.51091 2.41946 -127.25863 788.48860
|
|
4630.0000 -133.72218 -128.08679 5.63538 2.36259 -128.08120 736.46911
|
|
4635.0000 -134.74862 -129.18535 5.56327 2.30809 -128.86944 708.39082
|
|
4640.0000 -132.93476 -128.29792 4.63684 2.26785 -129.45140 674.59904
|
|
4645.0000 -134.18126 -129.87768 4.30359 2.36565 -128.03691 783.09664
|
|
4650.0000 -134.43922 -129.68532 4.75390 2.27544 -129.34160 693.54717
|
|
4655.0000 -134.02390 -129.39760 4.62630 2.27374 -129.36617 707.50239
|
|
4660.0000 -134.30058 -129.12435 5.17623 2.30515 -128.91190 747.89503
|
|
4665.0000 -133.51984 -127.99713 5.52271 2.34593 -128.32204 749.67024
|
|
4670.0000 -133.54704 -128.28716 5.25988 2.35516 -128.18865 772.88110
|
|
4675.0000 -134.55337 -129.07497 5.47840 2.27208 -129.39023 683.56004
|
|
4680.0000 -133.09162 -128.14403 4.94759 2.32477 -128.62813 699.93680
|
|
4685.0000 -134.88083 -130.84586 4.03497 2.28761 -129.16555 661.04249
|
|
4690.0000 -134.65677 -129.25082 5.40595 2.19788 -130.46331 618.70827
|
|
4695.0000 -132.94263 -128.81662 4.12601 2.32124 -128.67922 713.38776
|
|
4700.0000 -135.00495 -130.70573 4.29923 2.26724 -129.46021 669.33897
|
|
4705.0000 -134.91498 -129.54702 5.36796 2.23361 -129.94657 650.84538
|
|
4710.0000 -133.91614 -128.36812 5.54802 2.28526 -129.19953 722.73547
|
|
4715.0000 -134.64299 -130.11546 4.52753 2.28353 -129.22459 716.04610
|
|
4720.0000 -134.87798 -130.17616 4.70182 2.20147 -130.41134 641.63637
|
|
4725.0000 -135.11942 -129.13564 5.98378 2.20559 -130.35172 631.43183
|
|
4730.0000 -134.53728 -129.41862 5.11866 2.30115 -128.96971 733.82418
|
|
4735.0000 -134.56848 -129.51247 5.05602 2.27329 -129.37261 727.84091
|
|
4740.0000 -134.68132 -129.50569 5.17563 2.20299 -130.38937 658.85979
|
|
4745.0000 -133.32620 -128.52655 4.79964 2.32336 -128.64852 718.77047
|
|
4750.0000 -133.75987 -128.27176 5.48810 2.32387 -128.64110 718.99591
|
|
FREEZING PROCESS: loop number 20 T-loop= 674.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 674.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.75728 -0.55279 3.48131
|
|
force_rgl> df(natom) -0.47911 -6.65710 0.46277
|
|
4755.0000 -133.80730 -128.06725 5.74005 2.38632 -127.73799 760.56933
|
|
4760.0000 -134.30299 -129.69212 4.61087 2.30295 -128.94367 707.10472
|
|
4765.0000 -133.96547 -129.21294 4.75253 2.26436 -129.50179 669.21189
|
|
4770.0000 -134.25882 -129.68340 4.57542 2.28219 -129.24399 687.69483
|
|
4775.0000 -134.86596 -129.47404 5.39192 2.26991 -129.42161 681.35281
|
|
4780.0000 -133.79735 -128.61661 5.18075 2.26483 -129.49496 694.30403
|
|
4785.0000 -134.03733 -129.38397 4.65336 2.28840 -129.15416 669.28885
|
|
4790.0000 -134.77298 -130.02232 4.75065 2.25978 -129.56805 687.57239
|
|
4795.0000 -134.86948 -130.73416 4.13532 2.20374 -130.37849 623.54341
|
|
4800.0000 -133.84723 -129.21362 4.63361 2.25894 -129.58022 664.61904
|
|
4805.0000 -133.71933 -127.86901 5.85032 2.28776 -129.16339 689.08182
|
|
4810.0000 -133.73936 -128.70075 5.03861 2.33679 -128.45426 763.45067
|
|
4815.0000 -133.61617 -128.33265 5.28351 2.32396 -128.63986 731.63642
|
|
4820.0000 -135.11608 -129.68491 5.43117 2.29545 -129.05217 720.32919
|
|
4825.0000 -134.70678 -130.01578 4.69100 2.24856 -129.73028 681.73675
|
|
4830.0000 -134.95724 -129.66702 5.29022 2.22989 -130.00036 645.37670
|
|
4835.0000 -134.29381 -129.97375 4.32005 2.25183 -129.68300 675.20552
|
|
4840.0000 -135.18885 -129.42145 5.76740 2.26746 -129.45691 658.85668
|
|
4845.0000 -135.05135 -130.24965 4.80170 2.26924 -129.43122 708.39345
|
|
4850.0000 -135.39413 -131.38382 4.01030 2.17782 -130.75340 617.77152
|
|
4855.0000 -134.01820 -129.62832 4.38989 2.21889 -130.15935 645.19230
|
|
4860.0000 -134.40010 -129.96698 4.43312 2.20065 -130.42321 592.95703
|
|
4865.0000 -135.55402 -131.22221 4.33181 2.23512 -129.92463 683.61051
|
|
4870.0000 -135.70324 -131.87539 3.82785 2.15031 -131.15130 625.61010
|
|
4875.0000 -134.86519 -130.06608 4.79912 2.15265 -131.11747 621.65614
|
|
4880.0000 -135.53133 -130.63992 4.89141 2.18243 -130.68675 644.35641
|
|
4885.0000 -134.45156 -129.41546 5.03610 2.20942 -130.29633 626.25043
|
|
4890.0000 -133.16771 -128.19774 4.96997 2.31546 -128.76272 712.01634
|
|
4895.0000 -133.95196 -128.57074 5.38122 2.35705 -128.16134 743.28779
|
|
4900.0000 -134.24795 -129.09662 5.15133 2.32051 -128.68975 702.17732
|
|
4905.0000 -133.78366 -128.59103 5.19263 2.24440 -129.79055 640.57463
|
|
4910.0000 -134.24968 -129.16259 5.08709 2.34344 -128.35811 760.30335
|
|
4915.0000 -134.40470 -129.97430 4.43039 2.24350 -129.80352 684.05898
|
|
4920.0000 -133.78445 -129.37366 4.41079 2.26068 -129.55504 690.08705
|
|
4925.0000 -133.58241 -128.82348 4.75893 2.28821 -129.15690 703.73416
|
|
4930.0000 -134.41845 -128.84385 5.57460 2.30315 -128.94084 718.49762
|
|
4935.0000 -134.26810 -130.14750 4.12060 2.24049 -129.84705 674.21946
|
|
4940.0000 -134.20510 -129.57389 4.63121 2.22501 -130.07087 665.28070
|
|
4945.0000 -134.74607 -130.23371 4.51236 2.26395 -129.50776 692.66410
|
|
4950.0000 -133.90135 -129.87823 4.02312 2.21928 -130.15372 650.55805
|
|
4955.0000 -135.13593 -130.02159 5.11434 2.23239 -129.96424 652.71002
|
|
4960.0000 -135.18788 -130.42474 4.76314 2.19677 -130.47935 626.41853
|
|
4965.0000 -135.94180 -130.67012 5.27169 2.16415 -130.95112 614.28443
|
|
4970.0000 -134.05585 -130.08688 3.96897 2.23154 -129.97650 650.63990
|
|
4975.0000 -134.91386 -130.82562 4.08824 2.21782 -130.17484 642.73823
|
|
4980.0000 -134.61671 -130.37594 4.24077 2.19566 -130.49534 640.77402
|
|
4985.0000 -134.81513 -129.36125 5.45388 2.25709 -129.60693 709.16490
|
|
4990.0000 -133.73083 -128.67458 5.05625 2.31427 -128.78001 743.68371
|
|
4995.0000 -133.25732 -128.05468 5.20264 2.33981 -128.41057 729.63370
|
|
5000.0000 -134.25288 -130.01387 4.23900 2.29284 -129.08990 669.30134
|
|
FREEZING PROCESS: loop number 21 T-loop= 649.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 649.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.07855 0.77189 1.66741
|
|
force_rgl> df(natom) 2.51103 -0.83214 0.03107
|
|
5005.0000 -135.19638 -131.38542 3.81095 2.18156 -130.69930 620.47599
|
|
5010.0000 -134.38672 -129.99803 4.38870 2.20872 -130.30655 642.14113
|
|
5015.0000 -135.21204 -130.10239 5.10964 2.21230 -130.25467 618.60583
|
|
5020.0000 -134.67074 -129.49440 5.17634 2.28279 -129.23528 693.37632
|
|
5025.0000 -134.10962 -128.17964 5.92998 2.27175 -129.39490 681.34204
|
|
5030.0000 -134.04395 -129.79638 4.24757 2.28793 -129.16087 695.08771
|
|
5035.0000 -135.14518 -130.02641 5.11877 2.25057 -129.70118 685.97844
|
|
5040.0000 -134.56069 -130.57604 3.98465 2.22724 -130.03868 662.79488
|
|
5045.0000 -134.52165 -130.46384 4.05780 2.18953 -130.58404 661.55389
|
|
5050.0000 -134.33186 -129.57779 4.75407 2.22767 -130.03243 650.17452
|
|
5055.0000 -133.02745 -128.87677 4.15068 2.27997 -129.27613 680.59695
|
|
5060.0000 -134.08035 -129.13241 4.94795 2.28579 -129.19187 679.27850
|
|
5065.0000 -134.08249 -129.11269 4.96980 2.29742 -129.02374 693.03961
|
|
5070.0000 -133.55488 -128.94174 4.61314 2.27641 -129.32750 696.93211
|
|
5075.0000 -134.15591 -129.37182 4.78409 2.29351 -129.08016 662.58425
|
|
5080.0000 -135.39161 -130.23131 5.16030 2.22713 -130.04025 637.95270
|
|
5085.0000 -135.94246 -131.88912 4.05334 2.15941 -131.01967 588.42030
|
|
5090.0000 -134.88424 -130.68860 4.19564 2.14598 -131.21389 580.42203
|
|
5095.0000 -134.84766 -130.91217 3.93549 2.16599 -130.92446 599.11846
|
|
5100.0000 -133.95669 -128.61302 5.34366 2.24696 -129.75340 671.38605
|
|
5105.0000 -132.95740 -127.33711 5.62029 2.37776 -127.86179 774.37792
|
|
5110.0000 -133.40603 -128.41803 4.98801 2.35384 -128.20776 725.07179
|
|
5115.0000 -134.84237 -129.69581 5.14656 2.27204 -129.39074 675.17203
|
|
5120.0000 -134.29603 -130.20620 4.08983 2.23870 -129.87286 667.02623
|
|
5125.0000 -134.57429 -129.13784 5.43645 2.25200 -129.68057 683.79528
|
|
5130.0000 -134.28692 -129.71575 4.57117 2.25407 -129.65056 691.75341
|
|
5135.0000 -134.35502 -128.67854 5.67648 2.26322 -129.51824 685.21234
|
|
5140.0000 -134.10501 -129.66143 4.44358 2.28466 -129.20824 728.82420
|
|
5145.0000 -134.48234 -129.82786 4.65447 2.25595 -129.62341 660.94366
|
|
5150.0000 -134.61363 -129.50339 5.11024 2.25757 -129.59995 672.33994
|
|
5155.0000 -135.15453 -130.29537 4.85916 2.25368 -129.65629 674.85747
|
|
5160.0000 -135.06463 -130.01936 5.04527 2.20858 -130.30848 642.05080
|
|
5165.0000 -134.93328 -130.89542 4.03786 2.21009 -130.28670 642.65836
|
|
5170.0000 -133.75993 -128.53849 5.22144 2.22290 -130.10140 631.49752
|
|
5175.0000 -133.93748 -128.64328 5.29419 2.30925 -128.85252 726.99292
|
|
5180.0000 -134.30231 -129.73178 4.57053 2.30974 -128.84550 718.04639
|
|
5185.0000 -134.94443 -130.18674 4.75769 2.25701 -129.60811 692.54421
|
|
5190.0000 -134.84498 -130.18178 4.66320 2.22631 -130.05208 671.92452
|
|
5195.0000 -135.61768 -130.69312 4.92456 2.23159 -129.97577 680.84170
|
|
5200.0000 -133.51638 -129.20310 4.31328 2.23088 -129.98597 663.46014
|
|
5205.0000 -134.67300 -130.09349 4.57950 2.27607 -129.33246 696.31969
|
|
5210.0000 -134.80114 -130.33767 4.46348 2.16663 -130.91529 629.92456
|
|
5215.0000 -134.96378 -130.66311 4.30066 2.17408 -130.80747 618.03692
|
|
5220.0000 -135.21453 -131.11939 4.09514 2.16104 -130.99605 643.63703
|
|
5225.0000 -135.25687 -131.04568 4.21119 2.14445 -131.23607 624.37722
|
|
5230.0000 -134.61160 -130.05019 4.56141 2.18936 -130.58647 627.45877
|
|
5235.0000 -134.91939 -130.97882 3.94056 2.17416 -130.80636 633.55212
|
|
5240.0000 -135.54763 -130.75925 4.78837 2.21325 -130.24094 657.07606
|
|
5245.0000 -133.50882 -129.45794 4.05088 2.22301 -130.09981 661.29062
|
|
5250.0000 -134.70635 -130.43533 4.27102 2.23722 -129.89434 681.35533
|
|
FREEZING PROCESS: loop number 22 T-loop= 624.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 624.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.80550 0.08887 -1.72986
|
|
force_rgl> df(natom) -0.75674 0.15147 0.10954
|
|
5255.0000 -135.43109 -130.92031 4.51078 2.13199 -131.41623 578.21772
|
|
5260.0000 -134.75301 -130.69722 4.05578 2.16965 -130.87158 621.22039
|
|
5265.0000 -134.76902 -131.14662 3.62240 2.17023 -130.86313 576.91760
|
|
5270.0000 -135.67704 -131.49608 4.18096 2.14570 -131.21786 616.99272
|
|
5275.0000 -134.86836 -130.18092 4.68744 2.18011 -130.72033 638.58491
|
|
5280.0000 -134.83417 -129.93247 4.90170 2.23979 -129.85709 673.66143
|
|
5285.0000 -134.43480 -130.27638 4.15842 2.23898 -129.86885 661.94256
|
|
5290.0000 -135.11511 -130.65459 4.46053 2.19225 -130.54474 632.33070
|
|
5295.0000 -135.59776 -130.91456 4.68319 2.18073 -130.71127 637.15741
|
|
5300.0000 -136.13228 -131.77901 4.35327 2.12744 -131.48200 590.19137
|
|
5305.0000 -134.70696 -130.39439 4.31257 2.17110 -130.85054 618.90742
|
|
5310.0000 -134.64980 -131.03867 3.61113 2.19302 -130.53350 630.49008
|
|
5315.0000 -135.11572 -131.24553 3.87019 2.16876 -130.88446 630.45946
|
|
5320.0000 -134.46041 -130.40602 4.05439 2.22855 -130.01969 674.85264
|
|
5325.0000 -135.53946 -131.01053 4.52893 2.20658 -130.33751 609.17321
|
|
5330.0000 -134.62616 -130.55337 4.07279 2.14807 -131.18370 580.07863
|
|
5335.0000 -135.43532 -131.38331 4.05201 2.15028 -131.15168 587.49661
|
|
5340.0000 -134.92188 -130.48270 4.43918 2.18568 -130.63969 656.25154
|
|
5345.0000 -134.69165 -130.50629 4.18537 2.16073 -131.00052 614.09791
|
|
5350.0000 -134.67410 -130.08077 4.59333 2.23397 -129.94135 649.79977
|
|
5355.0000 -135.31444 -130.44913 4.86531 2.18390 -130.66545 640.44896
|
|
5360.0000 -134.52852 -130.04101 4.48751 2.22481 -130.07387 647.45585
|
|
5365.0000 -134.48263 -130.18042 4.30221 2.21785 -130.17442 612.90799
|
|
5370.0000 -134.72590 -129.96587 4.76002 2.23448 -129.93391 631.39177
|
|
5375.0000 -134.99292 -130.40344 4.58948 2.20558 -130.35185 637.50546
|
|
5380.0000 -135.31802 -130.20936 5.10867 2.24023 -129.85073 660.26892
|
|
5385.0000 -135.52966 -130.63624 4.89343 2.23092 -129.98550 645.74582
|
|
5390.0000 -134.51611 -130.36255 4.15356 2.19768 -130.46613 628.25844
|
|
5395.0000 -135.62208 -130.87247 4.74961 2.21640 -130.19546 647.70123
|
|
5400.0000 -133.88007 -128.78848 5.09158 2.26274 -129.52524 645.79319
|
|
5405.0000 -135.43498 -130.09326 5.34173 2.26743 -129.45744 663.37908
|
|
5410.0000 -135.23117 -129.81597 5.41520 2.21594 -130.20208 641.99790
|
|
5415.0000 -135.50119 -129.66187 5.83932 2.23193 -129.97088 675.15417
|
|
5420.0000 -133.99504 -129.81227 4.18276 2.21532 -130.21109 637.17837
|
|
5425.0000 -134.25282 -129.64673 4.60609 2.23614 -129.91001 654.11386
|
|
5430.0000 -135.36638 -129.37751 5.98887 2.23460 -129.93215 653.13679
|
|
5435.0000 -133.68513 -129.66887 4.01627 2.27603 -129.33298 690.29174
|
|
5440.0000 -134.28513 -129.94367 4.34146 2.20353 -130.38164 624.99832
|
|
5445.0000 -135.34439 -130.53140 4.81299 2.21473 -130.21958 637.80668
|
|
5450.0000 -135.18062 -130.31262 4.86800 2.18987 -130.57917 638.45014
|
|
5455.0000 -135.41329 -131.14637 4.26692 2.16923 -130.87759 582.67618
|
|
5460.0000 -135.66144 -130.76597 4.89546 2.18058 -130.71347 606.88364
|
|
5465.0000 -135.30417 -130.67735 4.62683 2.16925 -130.87729 600.72292
|
|
5470.0000 -135.55919 -131.27281 4.28639 2.18526 -130.64584 632.06742
|
|
5475.0000 -135.60788 -131.04027 4.56760 2.14478 -131.23120 572.95016
|
|
5480.0000 -135.03082 -131.16621 3.86461 2.14267 -131.26177 565.02478
|
|
5485.0000 -136.50353 -131.70272 4.80081 2.16949 -130.87387 624.96180
|
|
5490.0000 -135.91832 -131.96168 3.95664 2.12153 -131.56748 576.35337
|
|
5495.0000 -135.39500 -130.60631 4.78868 2.12269 -131.55073 567.55806
|
|
5500.0000 -135.42402 -130.83309 4.59094 2.20593 -130.34687 633.32498
|
|
FREEZING PROCESS: loop number 23 T-loop= 599.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 599.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.80818 -0.57587 -1.00358
|
|
force_rgl> df(natom) 0.08371 -1.14007 1.62265
|
|
5505.0000 -134.37215 -129.97384 4.39831 2.18993 -130.57819 636.23633
|
|
5510.0000 -134.93942 -130.48008 4.45935 2.20224 -130.40022 626.09311
|
|
5515.0000 -134.86916 -130.04038 4.82878 2.22437 -130.08011 642.88394
|
|
5520.0000 -135.82512 -131.30982 4.51530 2.17664 -130.77039 604.68122
|
|
5525.0000 -136.23395 -132.36989 3.86406 2.10534 -131.80167 586.64798
|
|
5530.0000 -136.16281 -132.79691 3.36590 2.04677 -132.64866 521.75588
|
|
5535.0000 -136.41522 -131.85721 4.55801 2.06030 -132.45298 550.58878
|
|
5540.0000 -135.01032 -130.68064 4.32968 2.13334 -131.39663 606.30730
|
|
5545.0000 -135.73880 -131.19454 4.54426 2.16301 -130.96751 590.60048
|
|
5550.0000 -135.27433 -131.32466 3.94967 2.14704 -131.19848 573.67320
|
|
5555.0000 -135.01400 -130.91900 4.09500 2.17689 -130.76686 611.67025
|
|
5560.0000 -135.51176 -130.94326 4.56850 2.19072 -130.56685 635.72705
|
|
5565.0000 -135.16977 -131.93947 3.23030 2.13776 -131.33272 594.44022
|
|
5570.0000 -135.82673 -131.22048 4.60626 2.14732 -131.19448 611.36906
|
|
5575.0000 -134.29766 -130.98530 3.31236 2.13358 -131.39325 586.03956
|
|
5580.0000 -135.44735 -131.86559 3.58176 2.14504 -131.22744 573.29384
|
|
5585.0000 -135.27671 -131.91074 3.36596 2.10722 -131.77447 543.49893
|
|
5590.0000 -136.99970 -132.61278 4.38692 2.09682 -131.92485 541.59072
|
|
5595.0000 -136.19950 -132.51247 3.68703 2.06869 -132.33164 519.78704
|
|
5600.0000 -136.88561 -132.56596 4.31965 2.06656 -132.36245 509.14155
|
|
5605.0000 -135.55956 -132.60459 2.95498 2.06176 -132.43198 523.79488
|
|
5610.0000 -135.11816 -130.58150 4.53666 2.13575 -131.36188 582.55714
|
|
5615.0000 -136.26379 -131.20982 5.05398 2.15838 -131.03452 611.30965
|
|
5620.0000 -135.10449 -130.31162 4.79287 2.16686 -130.91191 622.05088
|
|
5625.0000 -135.02200 -130.21311 4.80889 2.23334 -129.95047 652.20634
|
|
5630.0000 -136.08709 -130.42143 5.66566 2.21907 -130.15689 646.48155
|
|
5635.0000 -136.27247 -131.80739 4.46508 2.14114 -131.28384 604.26919
|
|
5640.0000 -135.97657 -132.32791 3.64865 2.10762 -131.76871 579.48185
|
|
5645.0000 -136.24766 -132.59257 3.65509 2.07391 -132.25619 549.47853
|
|
5650.0000 -136.19500 -131.41157 4.78343 2.09477 -131.95455 563.91774
|
|
5655.0000 -136.07576 -132.41216 3.66360 2.05913 -132.46994 534.88427
|
|
5660.0000 -136.01667 -131.78727 4.22940 2.09797 -131.90828 545.07628
|
|
5665.0000 -136.18929 -131.98923 4.20006 2.14586 -131.21567 592.89321
|
|
5670.0000 -136.42239 -131.92786 4.49453 2.09874 -131.89712 571.70120
|
|
5675.0000 -135.46477 -130.71989 4.74489 2.11867 -131.60880 600.29084
|
|
5680.0000 -135.35676 -130.83081 4.52594 2.16541 -130.93281 599.57584
|
|
5685.0000 -134.85104 -130.66959 4.18145 2.16949 -130.87389 601.68828
|
|
5690.0000 -135.40674 -131.80225 3.60448 2.13028 -131.44093 578.04819
|
|
5695.0000 -135.23050 -130.90175 4.32875 2.13455 -131.37914 577.51913
|
|
5700.0000 -134.69412 -130.33804 4.35608 2.20357 -130.38101 627.54272
|
|
5705.0000 -135.17653 -130.73126 4.44527 2.18556 -130.64140 602.13001
|
|
5710.0000 -134.47144 -129.95945 4.51199 2.21897 -130.15827 652.90929
|
|
5715.0000 -135.31038 -130.62665 4.68373 2.16690 -130.91125 615.27176
|
|
5720.0000 -136.04092 -131.39266 4.64825 2.14748 -131.19212 605.65396
|
|
5725.0000 -135.10469 -131.31213 3.79255 2.14609 -131.21223 582.46765
|
|
5730.0000 -134.65872 -129.63547 5.02325 2.17766 -130.75567 598.52539
|
|
5735.0000 -135.42173 -130.59557 4.82616 2.21889 -130.15936 642.06617
|
|
5740.0000 -135.27019 -131.24415 4.02604 2.16872 -130.88507 595.41835
|
|
5745.0000 -135.97395 -131.74478 4.22917 2.13564 -131.36343 587.21313
|
|
5750.0000 -135.82747 -131.95690 3.87057 2.09797 -131.90827 569.41014
|
|
FREEZING PROCESS: loop number 24 T-loop= 574.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 574.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.93876 8.75972 -5.62920
|
|
force_rgl> df(natom) -0.44359 -0.43712 -0.77947
|
|
5755.0000 -136.45691 -132.33954 4.11737 2.09411 -131.96400 578.77558
|
|
5760.0000 -136.31986 -132.82176 3.49811 2.06537 -132.37973 532.00568
|
|
5765.0000 -136.12212 -131.96049 4.16163 2.07515 -132.23828 539.57411
|
|
5770.0000 -136.08987 -131.39286 4.69701 2.11570 -131.65175 560.96332
|
|
5775.0000 -136.40183 -132.09802 4.30381 2.12098 -131.57541 574.91451
|
|
5780.0000 -136.54568 -131.57886 4.96682 2.06598 -132.37093 529.19312
|
|
5785.0000 -135.80415 -131.26995 4.53420 2.10632 -131.78747 594.65357
|
|
5790.0000 -135.62224 -131.93499 3.68725 2.09930 -131.88895 576.54242
|
|
5795.0000 -135.23587 -131.29292 3.94295 2.10572 -131.79614 552.87475
|
|
5800.0000 -135.16692 -131.23767 3.92925 2.13693 -131.34470 568.21397
|
|
5805.0000 -135.85238 -131.49281 4.35957 2.18093 -130.70837 600.34848
|
|
5810.0000 -135.83748 -131.66323 4.17425 2.14512 -131.22637 598.10786
|
|
5815.0000 -135.50416 -132.22538 3.27878 2.09645 -131.93020 554.50348
|
|
5820.0000 -136.76768 -132.43785 4.32983 2.04369 -132.69318 530.96504
|
|
5825.0000 -136.06809 -132.85128 3.21682 2.05186 -132.57514 573.13432
|
|
5830.0000 -136.85420 -132.37566 4.47855 2.04165 -132.72279 562.97078
|
|
5835.0000 -136.66330 -132.85540 3.80790 2.04479 -132.67732 567.26094
|
|
5840.0000 -136.65076 -132.32736 4.32340 2.06760 -132.34747 572.42935
|
|
5845.0000 -136.60083 -132.74418 3.85665 2.04429 -132.68454 555.12041
|
|
5850.0000 -135.94062 -132.37029 3.57033 2.04494 -132.67519 549.67453
|
|
5855.0000 -136.78287 -132.84141 3.94146 2.02627 -132.94512 537.19528
|
|
5860.0000 -136.05216 -132.33202 3.72014 2.08414 -132.10825 578.01108
|
|
5865.0000 -136.21394 -132.66749 3.54645 2.05863 -132.47714 545.37579
|
|
5870.0000 -135.90401 -131.89911 4.00490 2.07375 -132.25846 534.14249
|
|
5875.0000 -136.79597 -132.57847 4.21749 2.09515 -131.94898 564.15469
|
|
5880.0000 -136.56093 -132.87667 3.68426 2.03899 -132.76120 553.48132
|
|
5885.0000 -137.21550 -132.92819 4.28731 2.04501 -132.67417 554.90557
|
|
5890.0000 -135.58235 -130.65363 4.92872 2.09050 -132.01625 609.31480
|
|
5895.0000 -135.16114 -130.79047 4.37068 2.16870 -130.88531 633.24333
|
|
5900.0000 -135.76020 -131.58788 4.17233 2.14257 -131.26314 583.62282
|
|
5905.0000 -136.44289 -132.65333 3.78956 2.13451 -131.37971 590.14786
|
|
5910.0000 -136.73429 -132.27111 4.46318 2.05504 -132.52905 534.76717
|
|
5915.0000 -135.71238 -131.01847 4.69390 2.12649 -131.49579 571.81248
|
|
5920.0000 -135.64581 -131.13244 4.51337 2.14069 -131.29036 586.20045
|
|
5925.0000 -135.78083 -132.34841 3.43242 2.12976 -131.44851 582.41494
|
|
5930.0000 -135.85648 -131.98113 3.87535 2.10213 -131.84809 564.51777
|
|
5935.0000 -136.38160 -132.42545 3.95615 2.09351 -131.97277 566.15220
|
|
5940.0000 -136.63116 -132.40589 4.22527 2.08424 -132.10679 579.84352
|
|
5945.0000 -136.56756 -133.21384 3.35373 2.01617 -133.09121 560.94568
|
|
5950.0000 -137.39356 -133.46004 3.93352 2.00514 -133.25084 536.72626
|
|
5955.0000 -136.93494 -132.37379 4.56115 2.02408 -132.97684 555.76751
|
|
5960.0000 -137.54394 -133.08232 4.46163 2.01940 -133.04460 589.16855
|
|
5965.0000 -137.43859 -133.15649 4.28210 2.01994 -133.03673 584.97310
|
|
5970.0000 -137.26098 -133.23019 4.03079 2.01906 -133.04948 557.41880
|
|
5975.0000 -136.92742 -133.33796 3.58946 2.01654 -133.08585 534.99937
|
|
5980.0000 -136.53751 -132.66660 3.87091 2.04106 -132.73125 581.26186
|
|
5985.0000 -135.70852 -132.12346 3.58505 2.09379 -131.96868 616.42664
|
|
5990.0000 -136.26133 -131.95113 4.31019 2.09725 -131.91865 603.86486
|
|
5995.0000 -136.76128 -133.23405 3.52723 2.03853 -132.76792 563.91203
|
|
6000.0000 -136.38512 -131.73535 4.64976 2.08392 -132.11144 591.07910
|
|
FREEZING PROCESS: loop number 25 T-loop= 549.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 549.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.17681 3.23256 -0.92576
|
|
force_rgl> df(natom) 0.56309 -0.44611 -1.19503
|
|
6005.0000 -135.82064 -132.34506 3.47558 2.09527 -131.94733 593.13327
|
|
6010.0000 -136.54434 -132.91930 3.62504 2.05851 -132.47897 540.86778
|
|
6015.0000 -136.61253 -133.03308 3.57946 2.01117 -133.16360 479.30344
|
|
6020.0000 -135.31620 -132.06293 3.25327 2.06281 -132.41676 534.56544
|
|
6025.0000 -135.95595 -132.42276 3.53320 2.07206 -132.28288 547.42835
|
|
6030.0000 -136.85244 -132.74879 4.10365 2.04209 -132.71640 512.24961
|
|
6035.0000 -136.01232 -132.18137 3.83095 2.05652 -132.50772 540.18662
|
|
6040.0000 -135.85622 -131.61442 4.24180 2.09633 -131.93194 560.05711
|
|
6045.0000 -135.89879 -132.16085 3.73795 2.13143 -131.42431 564.58946
|
|
6050.0000 -136.21129 -132.19291 4.01838 2.09106 -132.00822 575.25404
|
|
6055.0000 -136.53977 -132.73658 3.80318 2.04897 -132.61686 516.07393
|
|
6060.0000 -136.75194 -133.22231 3.52962 2.02428 -132.97399 492.35565
|
|
6065.0000 -136.15693 -132.03544 4.12149 2.06105 -132.44212 519.35769
|
|
6070.0000 -135.32361 -131.35370 3.96991 2.12497 -131.51779 573.28983
|
|
6075.0000 -135.57412 -132.11486 3.45926 2.10820 -131.76021 560.25540
|
|
6080.0000 -135.89398 -131.23755 4.65643 2.12197 -131.56112 561.68090
|
|
6085.0000 -136.05846 -131.96985 4.08861 2.10683 -131.78007 556.73895
|
|
6090.0000 -136.36769 -133.29480 3.07289 2.05158 -132.57909 520.06202
|
|
6095.0000 -136.57309 -133.16914 3.40395 2.03321 -132.84476 508.93496
|
|
6100.0000 -137.52298 -134.28770 3.23528 1.98538 -133.53656 485.69414
|
|
6105.0000 -137.08317 -133.37943 3.70375 1.97368 -133.70574 476.64945
|
|
6110.0000 -136.19441 -132.33175 3.86266 2.02766 -132.92503 509.27623
|
|
6115.0000 -136.63875 -132.80735 3.83140 2.08115 -132.15145 567.43207
|
|
6120.0000 -136.05497 -132.58966 3.46530 2.04544 -132.66795 524.57311
|
|
6125.0000 -135.80867 -132.29923 3.50944 2.06420 -132.39661 519.06035
|
|
6130.0000 -135.97651 -131.65646 4.32005 2.08370 -132.11458 545.66158
|
|
6135.0000 -135.52508 -131.23605 4.28903 2.11766 -131.62339 596.74029
|
|
6140.0000 -135.62097 -131.36238 4.25859 2.14481 -131.23077 599.27772
|
|
6145.0000 -134.51374 -129.45031 5.06343 2.24351 -129.80336 671.51525
|
|
6150.0000 -134.56847 -131.31167 3.25680 2.17509 -130.79286 609.04779
|
|
6155.0000 -135.52563 -132.02197 3.50366 2.07978 -132.17126 540.28063
|
|
6160.0000 -135.98159 -132.56711 3.41448 2.04677 -132.64863 511.81481
|
|
6165.0000 -137.45264 -133.11847 4.33417 2.04940 -132.61061 524.62685
|
|
6170.0000 -137.08893 -133.31144 3.77749 2.01809 -133.06350 504.33026
|
|
6175.0000 -136.42259 -133.34695 3.07565 1.97861 -133.63444 468.97967
|
|
6180.0000 -136.83474 -132.23276 4.60198 2.04576 -132.66326 524.05811
|
|
6185.0000 -137.23695 -132.62720 4.60975 2.03149 -132.86972 504.04202
|
|
6190.0000 -136.21278 -131.85099 4.36180 2.04491 -132.67561 558.26678
|
|
6195.0000 -136.91605 -132.26210 4.65395 2.06797 -132.34209 548.54983
|
|
6200.0000 -135.99250 -131.58122 4.41128 2.05603 -132.51478 561.85194
|
|
6205.0000 -135.17263 -131.40753 3.76510 2.14896 -131.17079 623.37454
|
|
6210.0000 -135.70128 -131.73662 3.96466 2.10574 -131.79588 572.47129
|
|
6215.0000 -134.79356 -130.29283 4.50073 2.12983 -131.44745 578.21568
|
|
6220.0000 -135.96241 -131.81154 4.15087 2.12159 -131.56668 555.87739
|
|
6225.0000 -135.57609 -131.59223 3.98386 2.11120 -131.71686 567.27510
|
|
6230.0000 -135.24799 -131.29618 3.95181 2.10404 -131.82044 542.04603
|
|
6235.0000 -136.37114 -131.84173 4.52941 2.11417 -131.67396 576.90046
|
|
6240.0000 -135.80420 -131.04091 4.76329 2.14223 -131.26804 612.91375
|
|
6245.0000 -136.50415 -133.29502 3.20913 2.09329 -131.97590 567.79707
|
|
6250.0000 -135.11306 -131.26778 3.84528 2.07421 -132.25182 554.06081
|
|
FREEZING PROCESS: loop number 26 T-loop= 524.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 524.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84201 -2.17544 0.80049
|
|
force_rgl> df(natom) 0.50490 -0.57060 -0.76556
|
|
6255.0000 -135.21955 -131.71514 3.50442 2.09395 -131.96637 560.49461
|
|
6260.0000 -135.51728 -131.90921 3.60807 2.12207 -131.55970 559.81343
|
|
6265.0000 -136.22241 -131.99997 4.22243 2.04897 -132.61688 503.35130
|
|
6270.0000 -135.80330 -131.79375 4.00955 2.09299 -131.98018 567.82865
|
|
6275.0000 -136.19819 -132.01980 4.17839 2.08953 -132.03023 562.35994
|
|
6280.0000 -137.45969 -133.86545 3.59424 2.00911 -133.19329 554.77540
|
|
6285.0000 -136.65722 -132.61428 4.04294 2.00280 -133.28466 534.63687
|
|
6290.0000 -136.88007 -133.31420 3.56588 2.00387 -133.26915 543.06841
|
|
6295.0000 -138.52299 -134.42723 4.09576 1.96379 -133.84884 529.57694
|
|
6300.0000 -137.63231 -133.84311 3.78919 1.97457 -133.69287 546.84026
|
|
6305.0000 -137.89857 -133.66880 4.22977 1.97972 -133.61847 545.43043
|
|
6310.0000 -137.43899 -133.57936 3.85963 1.96546 -133.82457 531.90110
|
|
6315.0000 -137.77501 -133.81223 3.96278 1.99966 -133.33002 563.02566
|
|
6320.0000 -137.65726 -133.44026 4.21700 2.01163 -133.15695 568.24120
|
|
6325.0000 -137.33572 -133.10368 4.23204 1.97599 -133.67235 527.41591
|
|
6330.0000 -137.64751 -133.94086 3.70665 1.96046 -133.89691 519.02708
|
|
6335.0000 -138.36069 -134.33359 4.02710 1.93676 -134.23976 500.37287
|
|
6340.0000 -137.59393 -134.55070 3.04323 1.93849 -134.21476 509.97065
|
|
6345.0000 -137.29033 -133.63778 3.65255 1.96369 -133.85019 536.48919
|
|
6350.0000 -137.87347 -133.91545 3.95802 1.95455 -133.98243 521.45553
|
|
6355.0000 -137.43240 -134.26522 3.16719 1.92951 -134.34455 499.63604
|
|
6360.0000 -137.90190 -133.63213 4.26977 1.96454 -133.83791 532.74184
|
|
6365.0000 -137.63444 -134.46585 3.16859 1.98024 -133.61090 538.76965
|
|
6370.0000 -137.17874 -132.96735 4.21139 1.98500 -133.54209 549.15239
|
|
6375.0000 -137.49700 -133.38771 4.10929 2.00796 -133.20992 599.49234
|
|
6380.0000 -136.67767 -133.36044 3.31723 1.97631 -133.66769 566.41095
|
|
6385.0000 -137.73563 -133.91710 3.81853 1.97464 -133.69184 575.23029
|
|
6390.0000 -138.89622 -135.57822 3.31799 1.90163 -134.74783 515.83051
|
|
6395.0000 -139.05324 -135.32083 3.73241 1.84979 -135.49755 473.28586
|
|
6400.0000 -138.51182 -134.08951 4.42231 1.89911 -134.78425 508.73606
|
|
6405.0000 -138.48789 -134.80205 3.68584 1.93167 -134.31329 525.04111
|
|
6410.0000 -138.14620 -134.26978 3.87642 1.88339 -135.01158 498.92883
|
|
6415.0000 -137.66689 -134.19903 3.46787 1.96077 -133.89249 560.93084
|
|
6420.0000 -138.00067 -134.90434 3.09633 1.90653 -134.67692 519.51633
|
|
6425.0000 -138.71118 -135.06425 3.64694 1.88274 -135.02102 508.81452
|
|
6430.0000 -138.00283 -134.33233 3.67050 1.89312 -134.87091 502.70829
|
|
6435.0000 -138.80275 -135.06585 3.73690 1.93673 -134.24011 543.47761
|
|
6440.0000 -138.47639 -134.98230 3.49409 1.86806 -135.23321 483.89006
|
|
6445.0000 -137.87286 -134.04091 3.83195 1.92003 -134.48160 529.11265
|
|
6450.0000 -137.91352 -133.92663 3.98688 1.97071 -133.74872 564.33211
|
|
6455.0000 -137.84768 -134.22618 3.62151 1.97728 -133.65367 582.24207
|
|
6460.0000 -138.16417 -134.03425 4.12992 1.93449 -134.27254 538.63425
|
|
6465.0000 -137.20589 -133.20146 4.00443 1.96200 -133.87464 548.57965
|
|
6470.0000 -138.50275 -135.22365 3.27910 1.93263 -134.29943 536.96924
|
|
6475.0000 -138.84857 -135.27701 3.57157 1.84853 -135.51580 462.79898
|
|
6480.0000 -139.00822 -135.86953 3.13869 1.84190 -135.61168 461.26100
|
|
6485.0000 -139.24223 -134.95548 4.28675 1.84861 -135.51452 465.08366
|
|
6490.0000 -138.62093 -135.07232 3.54861 1.87015 -135.20306 482.19394
|
|
6495.0000 -138.86742 -135.13805 3.72937 1.88669 -134.96384 497.45892
|
|
6500.0000 -139.29043 -135.88510 3.40533 1.83188 -135.75654 451.30875
|
|
FREEZING PROCESS: loop number 27 T-loop= 499.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 499.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.63984 -2.79116 -0.45361
|
|
force_rgl> df(natom) -1.36748 2.38904 1.67022
|
|
6505.0000 -138.45703 -134.27763 4.17941 1.87244 -135.16997 486.40593
|
|
6510.0000 -137.75197 -134.16325 3.58872 1.91058 -134.61839 521.64827
|
|
6515.0000 -139.20461 -135.61914 3.58547 1.90504 -134.69850 519.05805
|
|
6520.0000 -138.40163 -134.86735 3.53428 1.87346 -135.15520 489.32550
|
|
6525.0000 -138.19825 -134.61606 3.58219 1.87413 -135.14554 483.74456
|
|
6530.0000 -138.95974 -135.56060 3.39915 1.88880 -134.93328 499.41657
|
|
6535.0000 -138.81512 -135.81631 2.99881 1.85497 -135.42264 468.65526
|
|
6540.0000 -138.72116 -135.61195 3.10922 1.82508 -135.85485 440.85719
|
|
6545.0000 -138.58934 -134.84061 3.74873 1.90158 -134.74850 505.29755
|
|
6550.0000 -137.61317 -134.75157 2.86160 1.87949 -135.06800 488.46475
|
|
6555.0000 -138.65278 -134.82962 3.82317 1.91047 -134.61997 515.87380
|
|
6560.0000 -138.68291 -134.43298 4.24993 1.90873 -134.64507 524.79343
|
|
6565.0000 -137.98762 -134.70038 3.28724 1.90052 -134.76388 510.71970
|
|
6570.0000 -138.29024 -134.91407 3.37617 1.92258 -134.44481 530.87314
|
|
6575.0000 -139.24032 -135.28890 3.95142 1.84850 -135.51613 462.69555
|
|
6580.0000 -138.25647 -134.74258 3.51390 1.88429 -134.99856 493.75424
|
|
6585.0000 -138.84658 -135.34830 3.49828 1.88829 -134.94063 498.67309
|
|
6590.0000 -138.44742 -135.06899 3.37844 1.88451 -134.99535 500.65329
|
|
6595.0000 -138.44271 -134.40047 4.04224 1.89599 -134.82938 506.90538
|
|
6600.0000 -139.15538 -135.30992 3.84546 1.89765 -134.80540 501.77016
|
|
6605.0000 -139.09917 -134.84307 4.25610 1.88741 -134.95350 497.22319
|
|
6610.0000 -138.40499 -134.26598 4.13900 1.90166 -134.74733 514.99138
|
|
6615.0000 -137.77833 -134.21508 3.56324 1.92046 -134.47546 542.95120
|
|
6620.0000 -137.67080 -133.91766 3.75314 1.95996 -133.90411 561.62507
|
|
6625.0000 -138.63771 -135.33203 3.30568 1.89950 -134.77857 504.84627
|
|
6630.0000 -138.77565 -134.98658 3.78907 1.90468 -134.70371 510.68101
|
|
6635.0000 -138.90866 -134.99757 3.91108 1.87130 -135.18644 487.38438
|
|
6640.0000 -138.78862 -134.82306 3.96556 1.87656 -135.11042 487.59175
|
|
6645.0000 -138.93552 -135.14054 3.79498 1.88062 -135.05159 489.60602
|
|
6650.0000 -138.23393 -135.18140 3.05252 1.88198 -135.03199 492.00450
|
|
6655.0000 -138.77426 -135.12856 3.64570 1.87362 -135.15293 487.76915
|
|
6660.0000 -138.23642 -134.47924 3.75718 1.90102 -134.75662 508.88849
|
|
6665.0000 -139.00485 -135.05279 3.95205 1.89183 -134.88955 504.93334
|
|
6670.0000 -138.81898 -135.30284 3.51614 1.87297 -135.16224 485.62976
|
|
6675.0000 -137.98951 -134.05843 3.93108 1.90740 -134.66438 510.52447
|
|
6680.0000 -137.95798 -134.77719 3.18079 1.92168 -134.45777 530.95286
|
|
6685.0000 -138.42400 -135.40193 3.02208 1.88241 -135.02578 490.17303
|
|
6690.0000 -138.51896 -135.51663 3.00233 1.85253 -135.45787 467.14518
|
|
6695.0000 -138.91592 -135.38450 3.53142 1.84055 -135.63115 456.46455
|
|
6700.0000 -138.80031 -135.19919 3.60112 1.84108 -135.62349 459.13141
|
|
6705.0000 -138.44472 -135.32752 3.11720 1.88016 -135.05829 495.97878
|
|
6710.0000 -138.61169 -134.86628 3.74542 1.85505 -135.42138 471.54270
|
|
6715.0000 -138.26274 -134.59891 3.66383 1.89715 -134.81254 504.39678
|
|
6720.0000 -137.06861 -133.54002 3.52859 1.98149 -133.59284 576.62672
|
|
6725.0000 -138.34533 -134.18125 4.16408 1.95032 -134.04361 551.26233
|
|
6730.0000 -138.58903 -134.80211 3.78693 1.91970 -134.48642 530.44746
|
|
6735.0000 -138.58160 -135.15173 3.42987 1.88640 -134.96802 494.63323
|
|
6740.0000 -138.53458 -135.28858 3.24600 1.87650 -135.11121 495.53097
|
|
6745.0000 -138.98373 -134.90957 4.07416 1.86316 -135.30421 483.45717
|
|
6750.0000 -138.36179 -135.09228 3.26950 1.89033 -134.91118 509.48658
|
|
FREEZING PROCESS: loop number 28 T-loop= 474.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 474.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.66406 -0.81014 0.58267
|
|
force_rgl> df(natom) -0.61856 0.81606 -2.01501
|
|
6755.0000 -138.82609 -135.18886 3.63723 1.88927 -134.92656 506.57247
|
|
6760.0000 -139.04068 -135.15481 3.88587 1.87605 -135.11779 488.70785
|
|
6765.0000 -138.79702 -135.17942 3.61760 1.88324 -135.01375 490.61719
|
|
6770.0000 -138.89915 -135.45066 3.44849 1.86623 -135.25972 478.66038
|
|
6775.0000 -138.53672 -134.85329 3.68344 1.89693 -134.81578 509.52579
|
|
6780.0000 -138.56733 -135.51687 3.05046 1.85804 -135.37813 473.90608
|
|
6785.0000 -139.15498 -135.88063 3.27435 1.84519 -135.56400 465.39185
|
|
6790.0000 -138.81711 -135.31509 3.50202 1.83286 -135.74237 452.65047
|
|
6795.0000 -138.18648 -134.82713 3.35935 1.88365 -135.00780 497.32552
|
|
6800.0000 -138.17110 -135.18276 2.98834 1.87701 -135.10379 488.47041
|
|
6805.0000 -138.96134 -134.99756 3.96378 1.87112 -135.18901 483.14309
|
|
6810.0000 -138.80094 -135.48327 3.31768 1.85314 -135.44899 468.27793
|
|
6815.0000 -138.78612 -135.80374 2.98238 1.83859 -135.65956 451.81913
|
|
6820.0000 -138.76900 -135.08708 3.68193 1.85480 -135.42509 464.46245
|
|
6825.0000 -139.03705 -136.03843 2.99862 1.84023 -135.63580 457.72906
|
|
6830.0000 -138.99720 -135.92553 3.07166 1.81983 -135.93077 440.76954
|
|
6835.0000 -139.24033 -135.64737 3.59296 1.84845 -135.51696 467.03246
|
|
6840.0000 -138.86918 -135.64203 3.22715 1.86704 -135.24809 482.58599
|
|
6845.0000 -138.65554 -135.03516 3.62039 1.85841 -135.37288 477.26717
|
|
6850.0000 -138.69141 -135.03524 3.65617 1.89805 -134.79956 502.50373
|
|
6855.0000 -138.75174 -135.63928 3.11246 1.86474 -135.28128 474.10593
|
|
6860.0000 -138.11900 -134.61686 3.50214 1.90253 -134.73482 510.20450
|
|
6865.0000 -139.26731 -135.68616 3.58115 1.86712 -135.24692 474.28877
|
|
6870.0000 -139.00497 -135.78572 3.21924 1.79709 -136.25975 413.23299
|
|
6875.0000 -138.69138 -135.07570 3.61568 1.85014 -135.49239 464.87974
|
|
6880.0000 -139.14999 -135.83290 3.31708 1.85146 -135.47341 468.41011
|
|
6885.0000 -139.30124 -135.92222 3.37902 1.84820 -135.52053 464.01121
|
|
6890.0000 -138.63823 -134.67198 3.96626 1.87684 -135.10631 494.99189
|
|
6895.0000 -138.65145 -134.43419 4.21726 1.89512 -134.84195 509.04397
|
|
6900.0000 -138.48838 -135.23448 3.25390 1.88203 -135.03126 504.96103
|
|
6905.0000 -139.09852 -135.57060 3.52792 1.84790 -135.52483 472.34848
|
|
6910.0000 -139.14364 -135.66708 3.47656 1.84078 -135.62781 461.93151
|
|
6915.0000 -138.29184 -135.08228 3.20955 1.84981 -135.49715 462.94749
|
|
6920.0000 -139.18642 -135.92019 3.26623 1.83434 -135.72089 450.34579
|
|
6925.0000 -138.63946 -135.05783 3.58163 1.85033 -135.48969 467.71931
|
|
6930.0000 -139.06331 -135.68614 3.37717 1.81272 -136.03364 434.61392
|
|
6935.0000 -138.27973 -134.91257 3.36716 1.84961 -135.50012 469.60769
|
|
6940.0000 -138.65725 -135.45686 3.20038 1.85892 -135.36548 475.38072
|
|
6945.0000 -138.25421 -135.20471 3.04951 1.86125 -135.33181 475.07127
|
|
6950.0000 -138.64131 -135.44570 3.19561 1.83716 -135.68015 454.65939
|
|
6955.0000 -138.27522 -135.20786 3.06735 1.84897 -135.50936 462.69287
|
|
6960.0000 -139.22429 -135.29193 3.93237 1.86475 -135.28114 477.97596
|
|
6965.0000 -139.27513 -135.47896 3.79617 1.83852 -135.66047 457.23403
|
|
6970.0000 -138.74332 -135.68609 3.05723 1.83628 -135.69285 450.17737
|
|
6975.0000 -138.91722 -134.80475 4.11247 1.87450 -135.14017 485.86861
|
|
6980.0000 -137.32759 -133.83437 3.49322 1.95147 -134.02700 553.07469
|
|
6985.0000 -138.46010 -134.57565 3.88445 1.92515 -134.40769 525.02319
|
|
6990.0000 -138.59743 -135.31034 3.28710 1.87505 -135.13216 489.05868
|
|
6995.0000 -138.74960 -135.64241 3.10719 1.83967 -135.64383 450.72790
|
|
7000.0000 -139.12810 -135.77473 3.35337 1.82766 -135.81763 449.50657
|
|
FREEZING PROCESS: loop number 29 T-loop= 449.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 449.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.09379 2.35342 -0.21407
|
|
force_rgl> df(natom) 0.90773 3.03217 -2.60708
|
|
7005.0000 -139.18211 -135.41846 3.76364 1.85371 -135.44077 472.65477
|
|
7010.0000 -139.14137 -135.94070 3.20067 1.84267 -135.60046 456.00674
|
|
7015.0000 -139.26137 -136.49569 2.76568 1.83042 -135.77760 444.92767
|
|
7020.0000 -138.79628 -135.93464 2.86165 1.80739 -136.11066 426.20593
|
|
7025.0000 -139.03338 -136.15891 2.87447 1.78970 -136.36662 411.81247
|
|
7030.0000 -138.59245 -135.82451 2.76794 1.83287 -135.74223 451.07838
|
|
7035.0000 -138.58341 -135.48694 3.09647 1.83714 -135.68042 456.07843
|
|
7040.0000 -138.81213 -135.96020 2.85193 1.85122 -135.47685 468.08565
|
|
7045.0000 -138.71832 -135.61951 3.09881 1.82752 -135.81962 451.28185
|
|
7050.0000 -139.66592 -136.60340 3.06252 1.80664 -136.12158 424.77733
|
|
7055.0000 -139.09092 -136.38189 2.70903 1.78258 -136.46948 405.75297
|
|
7060.0000 -139.55190 -136.74993 2.80197 1.77028 -136.64742 389.26012
|
|
7065.0000 -139.32388 -135.88621 3.43767 1.77825 -136.53219 406.02269
|
|
7070.0000 -139.04581 -136.16941 2.87639 1.82004 -135.92775 443.31966
|
|
7075.0000 -138.93077 -135.72456 3.20621 1.82612 -135.83990 448.31639
|
|
7080.0000 -139.50005 -136.58027 2.91977 1.79212 -136.33152 413.36002
|
|
7085.0000 -139.42983 -136.45227 2.97755 1.81287 -136.03140 434.46792
|
|
7090.0000 -138.52004 -135.11085 3.40919 1.84894 -135.50986 467.90302
|
|
7095.0000 -138.73619 -135.41124 3.32494 1.86762 -135.23970 480.60634
|
|
7100.0000 -138.85495 -135.58383 3.27113 1.84322 -135.59246 460.10895
|
|
7105.0000 -138.58824 -135.00336 3.58488 1.86444 -135.28566 481.47717
|
|
7110.0000 -139.48301 -136.19028 3.29273 1.85778 -135.38195 472.20453
|
|
7115.0000 -139.18419 -136.04523 3.13896 1.81395 -136.01589 427.17799
|
|
7120.0000 -139.51843 -136.53335 2.98507 1.80785 -136.10406 426.38338
|
|
7125.0000 -139.21563 -136.47790 2.73773 1.77934 -136.51636 399.48244
|
|
7130.0000 -139.22919 -136.35010 2.87909 1.80418 -136.15713 424.84237
|
|
7135.0000 -139.19309 -136.34750 2.84559 1.78570 -136.42442 406.78323
|
|
7140.0000 -139.52370 -135.69653 3.82717 1.82521 -135.85301 441.68870
|
|
7145.0000 -138.91357 -135.79836 3.11520 1.85275 -135.45471 466.89175
|
|
7150.0000 -139.30103 -136.18365 3.11739 1.79493 -136.29091 411.05337
|
|
7155.0000 -139.74332 -136.94381 2.79951 1.75158 -136.91786 374.68809
|
|
7160.0000 -139.25006 -136.40046 2.84960 1.78436 -136.44373 406.86392
|
|
7165.0000 -138.90695 -135.80683 3.10013 1.79770 -136.25083 416.70769
|
|
7170.0000 -138.59027 -135.85706 2.73321 1.82669 -135.83153 450.07116
|
|
7175.0000 -137.99895 -134.67232 3.32662 1.84911 -135.50733 459.57944
|
|
7180.0000 -138.70199 -134.53851 4.16348 1.89135 -134.89648 512.62001
|
|
7185.0000 -139.33079 -135.86217 3.46862 1.87125 -135.18718 478.86507
|
|
7190.0000 -138.59806 -135.82246 2.77560 1.80735 -136.11131 428.58672
|
|
7195.0000 -138.31231 -135.25572 3.05659 1.84919 -135.50623 464.26088
|
|
7200.0000 -139.10585 -135.70101 3.40484 1.86661 -135.25419 481.23061
|
|
7205.0000 -139.27031 -136.08618 3.18413 1.82259 -135.89093 443.22247
|
|
7210.0000 -139.27673 -135.31610 3.96063 1.85598 -135.40795 476.28508
|
|
7215.0000 -138.75167 -135.87041 2.88125 1.81720 -135.96887 435.94549
|
|
7220.0000 -138.33592 -134.92979 3.40614 1.86665 -135.25360 486.70304
|
|
7225.0000 -139.16246 -136.06242 3.10004 1.84518 -135.56421 460.40122
|
|
7230.0000 -138.88954 -135.53696 3.35258 1.85112 -135.47830 463.20967
|
|
7235.0000 -138.32364 -134.66942 3.65422 1.85983 -135.35237 470.84342
|
|
7240.0000 -138.13532 -135.43726 2.69806 1.87775 -135.09310 492.58228
|
|
7245.0000 -139.10611 -135.47983 3.62628 1.82610 -135.84013 439.97724
|
|
7250.0000 -138.07848 -135.05929 3.01919 1.84794 -135.52422 457.50665
|
|
FREEZING PROCESS: loop number 30 T-loop= 424.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 424.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.23056 2.17180 0.40334
|
|
force_rgl> df(natom) -0.38136 0.33821 0.90066
|
|
7255.0000 -139.19918 -136.50193 2.69725 1.81969 -135.93280 440.70391
|
|
7260.0000 -139.18631 -135.87802 3.30829 1.82297 -135.88535 441.14333
|
|
7265.0000 -138.78923 -136.04744 2.74179 1.83864 -135.65882 458.22358
|
|
7270.0000 -139.11702 -135.12833 3.98869 1.82504 -135.85545 450.28621
|
|
7275.0000 -139.63541 -136.38529 3.25012 1.82448 -135.86352 446.84565
|
|
7280.0000 -138.94048 -135.89832 3.04216 1.79792 -136.24762 425.12182
|
|
7285.0000 -139.32329 -135.96825 3.35505 1.80548 -136.13828 425.07709
|
|
7290.0000 -139.29071 -136.48611 2.80459 1.78252 -136.47042 404.52677
|
|
7295.0000 -139.42427 -135.87388 3.55039 1.81143 -136.05228 434.11901
|
|
7300.0000 -139.21592 -136.43404 2.78188 1.80931 -136.08295 428.80224
|
|
7305.0000 -139.32025 -136.29134 3.02891 1.79505 -136.28919 413.62382
|
|
7310.0000 -139.21035 -136.05746 3.15290 1.81377 -136.01848 428.79093
|
|
7315.0000 -139.40589 -136.25501 3.15088 1.80258 -136.18028 423.07834
|
|
7320.0000 -139.53525 -136.68004 2.85521 1.77585 -136.56681 395.77236
|
|
7325.0000 -138.62084 -135.64616 2.97468 1.78834 -136.38620 405.81603
|
|
7330.0000 -138.44756 -134.97340 3.47416 1.85340 -135.44524 473.26905
|
|
7335.0000 -138.98186 -135.27928 3.70258 1.85511 -135.42053 471.49073
|
|
7340.0000 -138.66823 -136.01759 2.65064 1.85478 -135.42533 474.71170
|
|
7345.0000 -139.49283 -136.17770 3.31513 1.81856 -135.94910 438.72976
|
|
7350.0000 -139.30937 -136.15262 3.15675 1.77698 -136.55056 396.31185
|
|
7355.0000 -139.45832 -136.44239 3.01592 1.78916 -136.37440 414.53309
|
|
7360.0000 -139.30021 -136.10879 3.19141 1.82687 -135.82892 444.93067
|
|
7365.0000 -139.08382 -136.03703 3.04679 1.84081 -135.62745 456.51134
|
|
7370.0000 -138.87495 -136.10153 2.77342 1.80858 -136.09346 431.57111
|
|
7375.0000 -139.14880 -136.39006 2.75874 1.80971 -136.07712 423.43308
|
|
7380.0000 -138.62364 -136.04667 2.57697 1.81517 -135.99817 437.13493
|
|
7385.0000 -139.03780 -135.79304 3.24475 1.83227 -135.75085 446.71201
|
|
7390.0000 -138.80000 -135.74820 3.05180 1.82747 -135.82031 445.16347
|
|
7395.0000 -138.93729 -135.60002 3.33728 1.82913 -135.79637 449.98661
|
|
7400.0000 -138.96063 -135.45989 3.50074 1.85184 -135.46783 464.96049
|
|
7405.0000 -139.26184 -136.06732 3.19452 1.82302 -135.88466 438.39158
|
|
7410.0000 -139.17948 -135.95210 3.22739 1.79203 -136.33293 409.38956
|
|
7415.0000 -139.49550 -136.51889 2.97661 1.81078 -136.06174 437.03709
|
|
7420.0000 -138.92584 -136.09940 2.82643 1.78722 -136.40244 404.45678
|
|
7425.0000 -138.70224 -135.18043 3.52181 1.83301 -135.74012 452.52122
|
|
7430.0000 -138.91116 -136.02122 2.88995 1.83258 -135.74642 452.31469
|
|
7435.0000 -138.83932 -136.20478 2.63455 1.79174 -136.33708 410.15147
|
|
7440.0000 -139.35365 -136.77971 2.57394 1.78158 -136.48396 405.76663
|
|
7445.0000 -139.17130 -136.12324 3.04806 1.78503 -136.43404 401.95856
|
|
7450.0000 -139.50876 -136.34407 3.16469 1.77944 -136.51492 400.37413
|
|
7455.0000 -138.67887 -136.06920 2.60967 1.82089 -135.91541 441.07001
|
|
7460.0000 -138.88380 -135.07524 3.80856 1.83283 -135.74282 460.72320
|
|
7465.0000 -138.81707 -135.59923 3.21784 1.83880 -135.65646 460.56251
|
|
7470.0000 -138.98984 -135.72857 3.26127 1.83642 -135.69089 459.49614
|
|
7475.0000 -139.16391 -135.70761 3.45630 1.84568 -135.55698 459.25361
|
|
7480.0000 -138.61050 -135.74645 2.86406 1.85358 -135.44272 470.91586
|
|
7485.0000 -139.07867 -136.31516 2.76352 1.82077 -135.91725 439.38516
|
|
7490.0000 -139.27694 -136.68949 2.58745 1.78603 -136.41966 407.89904
|
|
7495.0000 -139.07131 -135.65482 3.41649 1.81434 -136.01024 429.67486
|
|
7500.0000 -139.20822 -136.51197 2.69625 1.81246 -136.03740 430.72555
|
|
FREEZING PROCESS: loop number 31 T-loop= 399.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 399.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.12800 -1.30431 -0.18771
|
|
force_rgl> df(natom) -0.39214 -1.61367 0.72112
|
|
7505.0000 -139.88402 -136.44959 3.43443 1.76593 -136.71038 386.54979
|
|
7510.0000 -139.50028 -136.45745 3.04283 1.77893 -136.52235 398.39870
|
|
7515.0000 -138.96384 -136.19572 2.76812 1.79112 -136.34609 413.15809
|
|
7520.0000 -139.24367 -136.25252 2.99115 1.79394 -136.30529 415.14251
|
|
7525.0000 -138.52267 -135.82173 2.70094 1.79731 -136.25649 413.08093
|
|
7530.0000 -139.10765 -136.12245 2.98519 1.81760 -135.96301 436.39237
|
|
7535.0000 -139.07078 -136.32327 2.74750 1.80981 -136.07570 430.93654
|
|
7540.0000 -139.16847 -136.02013 3.14834 1.80811 -136.10026 423.83590
|
|
7545.0000 -139.42499 -136.69169 2.73330 1.78703 -136.40518 410.90437
|
|
7550.0000 -138.72068 -135.90304 2.81764 1.80354 -136.16634 421.94615
|
|
7555.0000 -138.80987 -135.97675 2.83312 1.79986 -136.21960 419.18786
|
|
7560.0000 -139.67031 -136.74234 2.92796 1.78554 -136.42677 407.12174
|
|
7565.0000 -138.98637 -136.38967 2.59670 1.78538 -136.42909 407.75451
|
|
7570.0000 -139.46888 -136.44163 3.02725 1.76838 -136.67494 388.94046
|
|
7575.0000 -139.37941 -136.23069 3.14872 1.81010 -136.07159 430.00989
|
|
7580.0000 -139.47423 -136.11210 3.36214 1.81459 -136.00665 445.54830
|
|
7585.0000 -139.53608 -136.63444 2.90164 1.78216 -136.47555 407.15324
|
|
7590.0000 -139.65600 -136.92277 2.73323 1.76020 -136.79320 384.70346
|
|
7595.0000 -139.22475 -136.45399 2.77076 1.79457 -136.29617 417.73621
|
|
7600.0000 -139.57886 -137.09519 2.48367 1.75988 -136.79788 378.69733
|
|
7605.0000 -139.68924 -136.79653 2.89271 1.75015 -136.93851 370.20583
|
|
7610.0000 -139.70765 -136.97231 2.73534 1.76382 -136.74079 386.33193
|
|
7615.0000 -139.54829 -136.56713 2.98116 1.77315 -136.60593 395.63671
|
|
7620.0000 -139.89449 -137.27554 2.61894 1.74260 -137.04774 364.91009
|
|
7625.0000 -139.21668 -136.47854 2.73815 1.75928 -136.80645 382.50010
|
|
7630.0000 -139.03683 -136.48846 2.54836 1.77609 -136.56342 397.38831
|
|
7635.0000 -139.42591 -136.82675 2.59916 1.75982 -136.79872 387.03375
|
|
7640.0000 -139.37371 -136.56691 2.80680 1.76446 -136.73155 392.58246
|
|
7645.0000 -139.70180 -137.04350 2.65830 1.76618 -136.70668 392.73434
|
|
7650.0000 -139.21216 -136.28669 2.92547 1.76414 -136.73627 389.03329
|
|
7655.0000 -139.93688 -137.05086 2.88602 1.76032 -136.79141 381.80624
|
|
7660.0000 -139.57480 -137.26254 2.31225 1.75907 -136.80956 383.55194
|
|
7665.0000 -139.80556 -136.84786 2.95770 1.74671 -136.98829 364.73012
|
|
7670.0000 -138.98533 -136.97118 2.01414 1.75319 -136.89461 375.15163
|
|
7675.0000 -139.79022 -136.81255 2.97767 1.74133 -137.06608 364.03576
|
|
7680.0000 -139.41666 -136.64295 2.77371 1.77409 -136.59239 396.81647
|
|
7685.0000 -139.58190 -136.73592 2.84598 1.79697 -136.26145 415.15608
|
|
7690.0000 -139.59275 -136.61982 2.97293 1.76430 -136.73388 388.64645
|
|
7695.0000 -139.56016 -136.21192 3.34824 1.78475 -136.43820 409.10039
|
|
7700.0000 -138.61308 -135.88996 2.72312 1.80660 -136.12208 430.14287
|
|
7705.0000 -139.29073 -136.81458 2.47615 1.76153 -136.77394 384.85610
|
|
7710.0000 -139.56545 -136.58161 2.98384 1.76827 -136.67653 400.47388
|
|
7715.0000 -139.26984 -136.42426 2.84558 1.78119 -136.48957 398.25068
|
|
7720.0000 -139.64273 -137.14110 2.50163 1.75899 -136.81067 379.13166
|
|
7725.0000 -139.53952 -136.35615 3.18337 1.77067 -136.64173 390.52097
|
|
7730.0000 -139.90803 -137.36727 2.54077 1.76586 -136.71134 385.58493
|
|
7735.0000 -139.39132 -137.23528 2.15604 1.71753 -137.41036 341.57966
|
|
7740.0000 -139.14782 -136.73734 2.41048 1.75246 -136.90517 378.83097
|
|
7745.0000 -139.13370 -136.51873 2.61497 1.76413 -136.73639 390.15199
|
|
7750.0000 -139.69024 -137.22835 2.46190 1.77198 -136.62288 394.01539
|
|
FREEZING PROCESS: loop number 32 T-loop= 374.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 374.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.99778 -0.75174 -1.44043
|
|
force_rgl> df(natom) 0.20724 -1.94816 0.36600
|
|
7755.0000 -138.95496 -135.76371 3.19125 1.79075 -136.35139 415.70702
|
|
7760.0000 -139.56904 -136.85030 2.71874 1.78583 -136.42255 418.47166
|
|
7765.0000 -139.68274 -136.93527 2.74746 1.77264 -136.61335 397.10678
|
|
7770.0000 -139.57710 -136.59826 2.97884 1.76962 -136.65697 390.84052
|
|
7775.0000 -139.22707 -136.86036 2.36671 1.75743 -136.83332 382.22329
|
|
7780.0000 -139.38494 -136.88427 2.50067 1.74191 -137.05767 367.81126
|
|
7785.0000 -139.50381 -136.70560 2.79822 1.76909 -136.66461 390.90559
|
|
7790.0000 -139.61963 -137.00516 2.61447 1.75014 -136.93875 375.24950
|
|
7795.0000 -139.95633 -137.04200 2.91433 1.73577 -137.14649 361.22288
|
|
7800.0000 -139.40541 -136.83892 2.56648 1.74868 -136.95985 375.60127
|
|
7805.0000 -139.27041 -136.84870 2.42171 1.75321 -136.89435 373.77890
|
|
7810.0000 -139.53357 -136.71580 2.81777 1.76449 -136.73120 385.82143
|
|
7815.0000 -139.43301 -136.57803 2.85498 1.78828 -136.38715 405.65576
|
|
7820.0000 -139.65820 -137.16681 2.49140 1.75324 -136.89393 377.02393
|
|
7825.0000 -139.17567 -136.70516 2.47051 1.75077 -136.92953 372.60337
|
|
7830.0000 -139.11455 -136.43067 2.68388 1.78225 -136.47437 402.79462
|
|
7835.0000 -139.38090 -136.88170 2.49919 1.77095 -136.63769 390.31325
|
|
7840.0000 -139.59738 -136.85124 2.74614 1.78356 -136.45540 401.57278
|
|
7845.0000 -139.74146 -137.17551 2.56595 1.73455 -137.16417 358.58136
|
|
7850.0000 -139.64039 -137.14271 2.49769 1.71198 -137.49064 340.31192
|
|
7855.0000 -139.57387 -136.85011 2.72376 1.76263 -136.75808 385.57914
|
|
7860.0000 -139.28545 -136.32450 2.96095 1.79366 -136.30933 423.15628
|
|
7865.0000 -139.50860 -136.60691 2.90168 1.77065 -136.64202 391.31558
|
|
7870.0000 -140.05539 -137.31542 2.73997 1.74267 -137.04674 365.00610
|
|
7875.0000 -139.54249 -136.58757 2.95492 1.73944 -137.09344 361.54641
|
|
7880.0000 -139.45996 -136.81529 2.64467 1.75710 -136.83797 381.95467
|
|
7885.0000 -139.12153 -136.79950 2.32203 1.76169 -136.77161 386.30221
|
|
7890.0000 -140.14700 -137.33836 2.80864 1.75759 -136.83102 379.15818
|
|
7895.0000 -139.95718 -137.41549 2.54169 1.73229 -137.19690 358.43345
|
|
7900.0000 -139.55313 -137.01448 2.53865 1.73724 -137.12529 361.24245
|
|
7905.0000 -139.87621 -137.09991 2.77630 1.74314 -137.03995 368.94647
|
|
7910.0000 -139.41896 -136.46727 2.95169 1.77021 -136.64838 391.23492
|
|
7915.0000 -139.75497 -136.57542 3.17956 1.76914 -136.66387 389.26907
|
|
7920.0000 -139.55861 -137.34165 2.21695 1.74797 -136.97013 377.95060
|
|
7925.0000 -139.69762 -137.18731 2.51032 1.72703 -137.27296 350.19605
|
|
7930.0000 -139.66981 -136.93352 2.73630 1.74065 -137.07589 369.13278
|
|
7935.0000 -139.45686 -136.90510 2.55176 1.74658 -136.99025 367.00099
|
|
7940.0000 -139.10672 -136.20644 2.90028 1.76388 -136.73998 387.40368
|
|
7945.0000 -139.70867 -137.07708 2.63159 1.77304 -136.60750 389.44423
|
|
7950.0000 -139.80492 -137.22063 2.58429 1.74775 -136.97331 373.44495
|
|
7955.0000 -139.84239 -137.20068 2.64171 1.73608 -137.14197 362.06632
|
|
7960.0000 -139.77427 -137.40311 2.37116 1.73276 -137.19009 360.36991
|
|
7965.0000 -139.35731 -136.76442 2.59288 1.74334 -137.03706 363.52644
|
|
7970.0000 -139.13516 -136.70446 2.43070 1.77453 -136.58588 395.00890
|
|
7975.0000 -139.26451 -136.73720 2.52731 1.79349 -136.31173 411.89218
|
|
7980.0000 -139.92031 -136.94948 2.97083 1.77249 -136.61544 398.98414
|
|
7985.0000 -139.63735 -136.97159 2.66576 1.76929 -136.66168 387.44449
|
|
7990.0000 -139.48883 -137.03691 2.45192 1.74963 -136.94605 374.01963
|
|
7995.0000 -139.95421 -137.51239 2.44182 1.73422 -137.16890 357.40836
|
|
8000.0000 -139.02379 -136.55635 2.46744 1.74052 -137.07779 365.39768
|
|
FREEZING PROCESS: loop number 33 T-loop= 349.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 349.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07372 -2.35057 -0.12735
|
|
force_rgl> df(natom) 1.02848 -0.20385 0.07055
|
|
8005.0000 -139.83447 -137.11236 2.72211 1.76312 -136.75091 394.74431
|
|
8010.0000 -139.60428 -137.22713 2.37715 1.72191 -137.34692 344.88624
|
|
8015.0000 -139.97441 -137.28136 2.69304 1.72284 -137.33347 346.56391
|
|
8020.0000 -139.53506 -137.60872 1.92633 1.71142 -137.49867 334.27030
|
|
8025.0000 -139.87324 -137.71646 2.15679 1.70707 -137.56162 331.09042
|
|
8030.0000 -139.95004 -137.61575 2.33429 1.69876 -137.68177 322.63317
|
|
8035.0000 -140.24288 -137.33551 2.90737 1.71430 -137.45698 338.82186
|
|
8040.0000 -139.83199 -137.46615 2.36584 1.71728 -137.41387 341.00275
|
|
8045.0000 -139.51851 -136.95561 2.56290 1.72147 -137.35327 349.12953
|
|
8050.0000 -139.95772 -137.92236 2.03537 1.71353 -137.46811 339.27106
|
|
8055.0000 -140.28351 -137.86124 2.42227 1.68158 -137.93019 307.63363
|
|
8060.0000 -139.44663 -136.90150 2.54513 1.72808 -137.25776 349.77147
|
|
8065.0000 -140.03067 -137.79481 2.23585 1.70094 -137.65026 325.25036
|
|
8070.0000 -139.97788 -137.49204 2.48584 1.73362 -137.17762 356.77796
|
|
8075.0000 -139.16633 -136.78082 2.38551 1.72614 -137.28586 346.11065
|
|
8080.0000 -139.94835 -137.29348 2.65487 1.75247 -136.90497 373.54435
|
|
8085.0000 -140.30161 -137.92309 2.37852 1.69941 -137.67237 323.58382
|
|
8090.0000 -139.76945 -137.19609 2.57335 1.71554 -137.43914 343.44350
|
|
8095.0000 -140.03863 -137.74566 2.29297 1.70711 -137.56106 332.95507
|
|
8100.0000 -140.05642 -137.57223 2.48419 1.69312 -137.76327 318.11779
|
|
8105.0000 -139.48010 -136.87504 2.60505 1.72435 -137.31169 345.21577
|
|
8110.0000 -139.52064 -137.34415 2.17649 1.76007 -136.79512 382.59098
|
|
8115.0000 -139.95147 -137.80087 2.15059 1.71623 -137.42907 342.30774
|
|
8120.0000 -139.42469 -137.04806 2.37663 1.72606 -137.28689 351.24957
|
|
8125.0000 -139.97994 -137.21309 2.76685 1.76106 -136.78073 385.35333
|
|
8130.0000 -139.55472 -137.22657 2.32814 1.74070 -137.07516 364.79789
|
|
8135.0000 -139.77456 -136.98285 2.79171 1.72501 -137.30219 348.75706
|
|
8140.0000 -139.50223 -136.96980 2.53243 1.74112 -137.06909 362.55297
|
|
8145.0000 -139.74123 -137.29557 2.44566 1.73476 -137.16116 358.92962
|
|
8150.0000 -139.38639 -137.54981 1.83658 1.71168 -137.49488 335.41513
|
|
8155.0000 -140.00392 -137.60301 2.40092 1.71172 -137.49429 333.79609
|
|
8160.0000 -139.85013 -137.37773 2.47240 1.71884 -137.39130 344.34430
|
|
8165.0000 -139.58810 -137.17897 2.40912 1.71996 -137.37513 350.42801
|
|
8170.0000 -139.74783 -137.25159 2.49624 1.72372 -137.32080 349.32772
|
|
8175.0000 -139.50106 -137.23046 2.27059 1.72086 -137.36220 343.93943
|
|
8180.0000 -139.94233 -137.70100 2.24133 1.72623 -137.28453 348.86368
|
|
8185.0000 -139.80972 -137.49527 2.31444 1.69899 -137.67844 329.45722
|
|
8190.0000 -140.05224 -137.33891 2.71333 1.72279 -137.33424 354.59053
|
|
8195.0000 -139.55548 -136.77562 2.77986 1.77021 -136.64838 393.14890
|
|
8200.0000 -140.29262 -138.18515 2.10747 1.71513 -137.44499 336.50632
|
|
8205.0000 -139.92147 -137.62910 2.29237 1.70010 -137.66245 324.60334
|
|
8210.0000 -140.30075 -137.30424 2.99650 1.71592 -137.43359 343.92763
|
|
8215.0000 -139.82940 -137.10914 2.72026 1.73687 -137.13059 363.92946
|
|
8220.0000 -139.78159 -137.31112 2.47046 1.73251 -137.19366 357.22743
|
|
8225.0000 -139.92775 -137.69075 2.23700 1.71000 -137.51929 336.84019
|
|
8230.0000 -140.14396 -137.72325 2.42071 1.70163 -137.64032 328.52487
|
|
8235.0000 -139.63816 -137.39862 2.23954 1.72249 -137.33857 349.54905
|
|
8240.0000 -139.89646 -137.12584 2.77063 1.73482 -137.16032 356.78921
|
|
8245.0000 -139.63027 -136.88780 2.74247 1.73860 -137.10556 360.60573
|
|
8250.0000 -139.42606 -136.50091 2.92514 1.77014 -136.64944 390.34586
|
|
FREEZING PROCESS: loop number 34 T-loop= 324.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 324.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.68193 -0.77169 -0.58888
|
|
force_rgl> df(natom) 0.61251 1.94294 -0.64280
|
|
8255.0000 -139.91528 -137.72981 2.18547 1.73981 -137.08810 363.57973
|
|
8260.0000 -139.62952 -137.36272 2.26681 1.71300 -137.47585 336.91092
|
|
8265.0000 -139.49301 -137.26244 2.23057 1.73217 -137.19855 353.85189
|
|
8270.0000 -139.89825 -137.50845 2.38979 1.73010 -137.22853 355.09336
|
|
8275.0000 -139.73850 -137.16761 2.57088 1.71688 -137.41973 342.88206
|
|
8280.0000 -139.76239 -137.83031 1.93208 1.69428 -137.74664 321.89353
|
|
8285.0000 -140.21908 -137.92056 2.29852 1.68378 -137.89844 309.33042
|
|
8290.0000 -140.11201 -137.86372 2.24829 1.67781 -137.98472 304.01681
|
|
8295.0000 -139.73203 -137.76268 1.96935 1.68202 -137.92382 310.46613
|
|
8300.0000 -140.22788 -137.96104 2.26683 1.68640 -137.86047 313.33817
|
|
8305.0000 -140.21687 -137.79983 2.41704 1.68320 -137.90675 310.49827
|
|
8310.0000 -139.52651 -136.99947 2.52704 1.74384 -137.02983 365.24870
|
|
8315.0000 -139.80667 -137.56124 2.24542 1.73437 -137.16675 358.65787
|
|
8320.0000 -139.61954 -137.29404 2.32551 1.71453 -137.45363 338.39979
|
|
8325.0000 -139.88268 -137.92182 1.96086 1.68890 -137.82433 315.87232
|
|
8330.0000 -140.27957 -138.24029 2.03928 1.67372 -138.04390 300.31438
|
|
8335.0000 -139.92107 -137.53712 2.38395 1.67392 -138.04103 300.00387
|
|
8340.0000 -140.11114 -138.18688 1.92426 1.69055 -137.80050 315.29018
|
|
8345.0000 -140.58429 -138.27544 2.30885 1.66318 -138.19638 290.79040
|
|
8350.0000 -140.38027 -138.05450 2.32577 1.67067 -138.08799 301.67010
|
|
8355.0000 -140.26080 -138.02229 2.23851 1.66500 -138.17006 292.05234
|
|
8360.0000 -140.09627 -137.75433 2.34195 1.66996 -138.09825 297.12300
|
|
8365.0000 -140.07982 -137.69778 2.38204 1.69533 -137.73143 323.06979
|
|
8370.0000 -139.80095 -137.89948 1.90146 1.69132 -137.78931 316.67899
|
|
8375.0000 -139.69780 -137.64073 2.05707 1.69045 -137.80192 316.59610
|
|
8380.0000 -139.55098 -137.65633 1.89465 1.71369 -137.46588 338.13468
|
|
8385.0000 -140.07153 -137.59173 2.47980 1.70724 -137.55908 334.73778
|
|
8390.0000 -140.06984 -137.46262 2.60722 1.70863 -137.53910 334.43429
|
|
8395.0000 -139.80843 -137.18605 2.62239 1.71581 -137.43515 343.02323
|
|
8400.0000 -139.63941 -137.45098 2.18842 1.71171 -137.49443 336.25238
|
|
8405.0000 -140.11049 -137.76193 2.34857 1.71393 -137.46242 336.67795
|
|
8410.0000 -140.10705 -137.63042 2.47663 1.70032 -137.65915 321.05043
|
|
8415.0000 -139.79339 -137.86060 1.93279 1.69445 -137.74415 319.95940
|
|
8420.0000 -140.31864 -138.14586 2.17278 1.70590 -137.57853 330.38676
|
|
8425.0000 -140.55912 -138.30472 2.25441 1.66802 -138.12641 291.61189
|
|
8430.0000 -140.00955 -138.11238 1.89718 1.66197 -138.21386 283.68292
|
|
8435.0000 -140.19065 -137.85363 2.33703 1.68449 -137.88814 310.37958
|
|
8440.0000 -140.32384 -138.04992 2.27391 1.67030 -138.09344 297.24887
|
|
8445.0000 -140.13134 -137.95073 2.18061 1.66446 -138.17776 289.53894
|
|
8450.0000 -140.24326 -137.67808 2.56518 1.69368 -137.75524 317.50854
|
|
8455.0000 -140.22088 -137.91545 2.30543 1.68735 -137.84679 312.03761
|
|
8460.0000 -139.63710 -137.75502 1.88208 1.68740 -137.84612 313.27220
|
|
8465.0000 -139.75049 -137.93082 1.81967 1.66672 -138.14511 292.09493
|
|
8470.0000 -140.20203 -137.92729 2.27474 1.69096 -137.79456 315.40945
|
|
8475.0000 -139.95622 -138.00011 1.95612 1.68678 -137.85505 315.82337
|
|
8480.0000 -139.74442 -137.39991 2.34451 1.68461 -137.88641 308.55419
|
|
8485.0000 -140.09938 -137.90329 2.19608 1.70380 -137.60883 328.12236
|
|
8490.0000 -139.97195 -137.76391 2.20805 1.70554 -137.58365 331.18465
|
|
8495.0000 -140.13997 -137.54046 2.59951 1.70846 -137.54146 331.33418
|
|
8500.0000 -140.47769 -138.29915 2.17854 1.67389 -138.04147 298.74384
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 33.5741532 [s].
|
|
main_MD> Deallocating global variables
|