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_85.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 = 85 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: 85 8500
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main_MD> Size of nv and nvoiz: 85 8500
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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 = 85
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.14063967509965369 5.6852321723828973E-002 -8.0133978753851628E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33419655458746850 0.34391193620013455 0.29439318604084119 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6504090322115358E-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) 2.30356 1.33916 -2.70209
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force_rgl> df(natom) -2.35770 0.91469 0.50647
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preparo> THERMALIZATION PROCESS AT 1160.0725918517728
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -188.81665169545440 13.039575462973781 -201.85622715842817 6.7547407677774640E-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= 1131.0000000000000
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main_MD> interactions number 1 at Temperature= 1131.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -5.52528 -4.53556 -7.79710
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force_rgl> df(natom) 1.23469 7.67734 2.05747
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5.0000 -201.01933 -186.96855 14.05078 3.20325 -188.82447 1156.36971
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10.0000 -201.48399 -188.74465 12.73934 3.25455 -187.83262 1217.46755
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15.0000 -201.38761 -189.24949 12.13812 3.12304 -190.37506 1099.65467
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20.0000 -201.99947 -189.20446 12.79501 3.17586 -189.35389 1151.82288
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25.0000 -202.71128 -191.95668 10.75460 3.11129 -190.60217 1097.43781
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30.0000 -199.77750 -186.88967 12.88783 3.19248 -189.03253 1145.18341
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35.0000 -199.17689 -185.89414 13.28275 3.39339 -185.14856 1298.22166
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40.0000 -198.84787 -185.95550 12.89237 3.26210 -187.68673 1163.61454
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45.0000 -199.28139 -184.67517 14.60622 3.32726 -186.42699 1248.32948
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50.0000 -196.79380 -183.91813 12.87567 3.52283 -182.64635 1329.84923
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55.0000 -199.66546 -184.34863 15.31682 3.47078 -183.65253 1320.85433
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60.0000 -200.90022 -187.25514 13.64508 3.36867 -185.62643 1290.82734
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65.0000 -201.43465 -189.89998 11.53467 3.26707 -187.59057 1226.84618
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70.0000 -204.61039 -191.58139 13.02899 3.14529 -189.94483 1140.98130
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75.0000 -203.56708 -191.55480 12.01228 3.06597 -191.47831 1067.28627
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80.0000 -203.33670 -190.50239 12.83431 3.09159 -190.98313 1134.40974
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85.0000 -202.52814 -188.27019 14.25796 3.08590 -191.09308 1133.94661
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90.0000 -199.96428 -186.58337 13.38091 3.30754 -186.80828 1245.91710
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95.0000 -202.85673 -189.43911 13.41762 3.20403 -188.80942 1150.98577
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100.0000 -201.44336 -188.28109 13.16228 3.16327 -189.59739 1157.20619
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105.0000 -202.82488 -191.01533 11.80955 3.13833 -190.07940 1135.19183
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110.0000 -201.38109 -190.52038 10.86071 3.04385 -191.90597 1061.61592
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115.0000 -203.01112 -191.32488 11.68624 3.07885 -191.22936 1096.90900
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120.0000 -200.47192 -187.32737 13.14455 3.13464 -190.15083 1143.55826
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125.0000 -203.60039 -190.80056 12.79983 3.16212 -189.61964 1125.84825
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130.0000 -201.46074 -188.72277 12.73796 3.14948 -189.86388 1140.73520
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135.0000 -202.38108 -190.11642 12.26466 3.17870 -189.29909 1163.40575
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140.0000 -202.23241 -190.34708 11.88532 3.12660 -190.30620 1119.93486
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145.0000 -203.89831 -191.21715 12.68117 3.10121 -190.79713 1106.47592
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150.0000 -202.86905 -190.61507 12.25398 3.10336 -190.75541 1128.16811
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155.0000 -204.57487 -191.39631 13.17856 3.03362 -192.10365 1048.27163
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160.0000 -201.13875 -190.20481 10.93395 3.07557 -191.29279 1068.69773
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165.0000 -202.18258 -189.42609 12.75649 3.15835 -189.69236 1145.98664
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170.0000 -201.31349 -189.01841 12.29508 3.24378 -188.04088 1221.79321
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175.0000 -202.28704 -188.32938 13.95766 3.19893 -188.90798 1180.28214
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180.0000 -205.56888 -192.08631 13.48257 3.13911 -190.06430 1115.26340
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185.0000 -202.28692 -190.53333 11.75359 3.10075 -190.80601 1100.03232
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190.0000 -203.38184 -191.33723 12.04461 3.08829 -191.04684 1104.96335
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195.0000 -202.89677 -189.85923 13.03754 3.18157 -189.24347 1180.68423
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200.0000 -199.05333 -187.07102 11.98232 3.17740 -189.32411 1127.37292
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205.0000 -202.11394 -189.79199 12.32195 3.20620 -188.76744 1173.07485
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210.0000 -201.74286 -189.25083 12.49203 3.22644 -188.37615 1183.27451
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215.0000 -201.77197 -189.30312 12.46885 3.12757 -190.28741 1137.27469
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220.0000 -201.84585 -189.87240 11.97346 3.12869 -190.26591 1127.29077
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225.0000 -202.71253 -188.87611 13.83642 3.17562 -189.35866 1145.10625
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230.0000 -204.18172 -191.31780 12.86392 3.14135 -190.02111 1118.32911
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235.0000 -202.64084 -190.81293 11.82791 3.09771 -190.86467 1089.25011
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240.0000 -200.45360 -188.39673 12.05686 3.14950 -189.86353 1136.40871
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245.0000 -200.51695 -187.27261 13.24435 3.22566 -188.39112 1184.06726
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250.0000 -201.86235 -188.18858 13.67377 3.29552 -187.04063 1245.12143
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FREEZING PROCESS: loop number 2 T-loop= 1106.0000000000000
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main_MD> interactions number 2 at Temperature= 1106.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.64956 1.26047 -1.78358
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force_rgl> df(natom) -4.98701 9.91684 3.09751
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255.0000 -200.80975 -188.55567 12.25409 3.19328 -189.01712 1180.13159
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260.0000 -202.09083 -190.31804 11.77279 3.24723 -187.97425 1191.20139
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265.0000 -197.94921 -186.52498 11.42423 3.17536 -189.36356 1167.43552
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270.0000 -200.96023 -189.11208 11.84815 3.23845 -188.14387 1176.49347
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275.0000 -201.77597 -189.55379 12.22217 3.14731 -189.90579 1099.65536
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280.0000 -201.10547 -187.70416 13.40132 3.17296 -189.41003 1111.36574
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285.0000 -199.34424 -186.84540 12.49884 3.33181 -186.33901 1264.78062
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290.0000 -203.27456 -188.83410 14.44046 3.21544 -188.58884 1205.00484
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295.0000 -201.91239 -188.59544 13.31695 3.19076 -189.06591 1184.26744
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300.0000 -201.93909 -189.36601 12.57308 3.22214 -188.45918 1187.65606
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305.0000 -203.19717 -190.05481 13.14236 3.13592 -190.12599 1114.77081
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310.0000 -199.16366 -187.41237 11.75129 3.23054 -188.29681 1188.03260
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315.0000 -201.68569 -187.83303 13.85265 3.22691 -188.36694 1171.66876
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320.0000 -201.49482 -188.53800 12.95682 3.21341 -188.62799 1188.62542
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325.0000 -204.30075 -191.30153 12.99922 3.15337 -189.78875 1142.02948
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330.0000 -202.49221 -190.35108 12.14112 3.07729 -191.25958 1109.93488
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335.0000 -202.33319 -191.11312 11.22007 3.12281 -190.37944 1107.66808
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340.0000 -203.18644 -189.45539 13.73105 3.10529 -190.71824 1104.67488
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345.0000 -201.20130 -187.96570 13.23561 3.12666 -190.30514 1137.94416
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350.0000 -203.24755 -191.33599 11.91156 3.19507 -188.98249 1151.83626
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355.0000 -202.07932 -190.84095 11.23836 3.11657 -190.50007 1133.80732
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360.0000 -201.41625 -189.48071 11.93555 3.12494 -190.33833 1116.00239
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365.0000 -201.08354 -189.90740 11.17614 3.19878 -188.91079 1164.47531
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370.0000 -204.49650 -189.64640 14.85010 3.16976 -189.47188 1145.81971
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375.0000 -202.75984 -190.39433 12.36550 3.11681 -190.49554 1091.20477
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380.0000 -202.38581 -190.22103 12.16479 3.12514 -190.33453 1125.42701
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385.0000 -203.51152 -192.43332 11.07820 3.09366 -190.94310 1124.63249
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390.0000 -203.76339 -191.60980 12.15359 2.98245 -193.09294 1041.93428
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395.0000 -203.30426 -192.04772 11.25653 3.01938 -192.37907 1070.20290
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400.0000 -202.82864 -190.51810 12.31054 3.04873 -191.81153 1068.18647
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405.0000 -201.53407 -187.34158 14.19249 3.26836 -187.56570 1214.87411
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410.0000 -201.77267 -187.70730 14.06536 3.23221 -188.26452 1204.64786
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415.0000 -200.34448 -185.67587 14.66861 3.30797 -186.79997 1213.69027
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420.0000 -198.87480 -188.89841 9.97639 3.27587 -187.42045 1201.11312
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425.0000 -203.35727 -190.84922 12.50805 3.14370 -189.97574 1111.34506
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430.0000 -204.02179 -193.03302 10.98877 3.05226 -191.74329 1061.87586
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435.0000 -204.03879 -190.74210 13.29669 3.05906 -191.61201 1071.30613
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440.0000 -202.49437 -192.35948 10.13489 3.09986 -190.82309 1111.75693
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445.0000 -203.86752 -192.24669 11.62083 2.98998 -192.94731 1007.23396
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450.0000 -202.03581 -191.50540 10.53041 3.07623 -191.27993 1094.62388
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455.0000 -204.34400 -191.92237 12.42163 3.06168 -191.56133 1082.61275
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460.0000 -203.60930 -192.10318 11.50612 3.03093 -192.15563 1059.30447
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465.0000 -203.51477 -191.74423 11.77054 3.05466 -191.69705 1060.30376
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470.0000 -203.08886 -188.76303 14.32583 3.12104 -190.41377 1154.63301
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475.0000 -201.94612 -188.55475 13.39137 3.23277 -188.25379 1184.00668
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480.0000 -202.94591 -189.68868 13.25723 3.16274 -189.60753 1096.35132
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485.0000 -203.72311 -191.43432 12.28879 3.17861 -189.30070 1169.91318
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490.0000 -202.71514 -191.60351 11.11163 3.13185 -190.20480 1104.61545
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495.0000 -204.24648 -191.34090 12.90558 3.09258 -190.96391 1108.27391
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500.0000 -201.35752 -188.86028 12.49724 3.16213 -189.61944 1148.36221
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FREEZING PROCESS: loop number 3 T-loop= 1081.0000000000000
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main_MD> interactions number 3 at Temperature= 1081.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.80375 -0.04375 -1.13108
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force_rgl> df(natom) 0.37026 0.32881 1.59509
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505.0000 -202.51951 -191.30378 11.21573 3.13938 -190.05917 1154.58807
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510.0000 -203.58132 -189.78762 13.79370 3.09680 -190.88236 1106.92497
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515.0000 -202.19922 -188.55426 13.64496 3.21023 -188.68948 1169.81274
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520.0000 -202.83166 -187.58945 15.24220 3.24219 -188.07169 1203.34595
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525.0000 -206.93493 -192.86060 14.07432 3.15525 -189.75236 1156.92109
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530.0000 -205.33340 -193.69361 11.63979 2.98882 -192.96979 1033.10923
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535.0000 -203.85793 -192.57298 11.28495 2.98027 -193.13501 1046.26019
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540.0000 -202.31023 -192.21831 10.09192 3.00808 -192.59752 1046.50204
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545.0000 -201.27539 -189.57597 11.69942 3.11407 -190.54838 1141.83195
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550.0000 -201.85445 -189.33386 12.52059 3.18513 -189.17476 1166.33535
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555.0000 -202.14931 -189.51733 12.63198 3.08903 -191.03262 1117.36346
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560.0000 -204.06726 -190.57672 13.49055 3.08395 -191.13076 1072.26074
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|
565.0000 -201.42330 -188.18172 13.24158 3.11976 -190.43845 1115.22085
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570.0000 -205.12583 -191.93897 13.18686 3.10194 -190.78287 1115.01045
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575.0000 -203.16109 -192.76008 10.40101 2.97854 -193.16852 1040.05834
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580.0000 -203.86759 -190.91648 12.95111 3.03575 -192.06253 1063.22248
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585.0000 -206.75022 -194.56676 12.18346 3.05549 -191.68097 1118.22352
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590.0000 -204.95246 -192.66586 12.28660 2.91861 -194.32720 1007.58644
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|
595.0000 -203.35456 -192.63378 10.72079 2.99137 -192.92054 1027.02156
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600.0000 -202.64313 -190.42435 12.21878 3.15130 -189.82880 1116.93068
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|
605.0000 -202.57344 -190.41942 12.15402 3.09398 -190.93682 1095.29857
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|
610.0000 -202.60194 -191.81337 10.78856 3.05965 -191.60054 1064.62590
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|
615.0000 -201.97561 -189.33720 12.63841 3.11631 -190.50524 1127.88546
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|
620.0000 -205.90986 -193.98135 11.92851 3.08072 -191.19316 1092.90034
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|
625.0000 -204.33707 -192.80630 11.53077 2.98615 -193.02135 1064.92613
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|
630.0000 -203.77138 -189.83772 13.93366 3.01488 -192.46603 1061.82446
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|
635.0000 -200.04743 -189.43302 10.61442 3.21386 -188.61937 1169.70645
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|
640.0000 -202.57251 -190.14532 12.42718 3.18641 -189.15004 1124.75053
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|
645.0000 -201.96742 -188.73981 13.22761 3.19446 -188.99442 1162.00912
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650.0000 -205.72961 -195.17042 10.55919 3.07930 -191.22060 1106.36490
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|
655.0000 -204.68904 -192.71160 11.97744 2.95552 -193.61363 1054.40362
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|
660.0000 -202.82246 -192.75749 10.06497 3.04719 -191.84133 1040.36736
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|
665.0000 -201.74141 -191.24309 10.49832 3.09096 -190.99524 1098.22525
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|
670.0000 -203.93498 -191.33624 12.59875 3.04632 -191.85826 1049.81312
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|
675.0000 -203.75685 -191.92409 11.83275 3.04684 -191.84808 1062.35791
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|
680.0000 -204.85003 -192.21538 12.63466 3.02992 -192.17522 1055.62344
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|
685.0000 -205.24052 -194.06525 11.17527 3.05700 -191.65174 1096.14889
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|
690.0000 -205.21874 -193.82403 11.39471 3.02264 -192.31594 1057.41553
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|
695.0000 -203.31873 -190.98150 12.33722 3.06976 -191.40503 1058.78671
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|
700.0000 -203.87037 -190.38081 13.48957 3.09240 -190.96735 1112.74827
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|
705.0000 -204.32196 -191.80433 12.51763 3.04776 -191.83042 1056.03686
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|
710.0000 -202.94016 -190.78148 12.15868 3.05403 -191.70913 1050.93408
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|
715.0000 -202.52070 -191.25791 11.26279 3.13313 -190.17998 1117.67314
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|
720.0000 -204.19208 -193.76632 10.42576 3.01889 -192.38847 1032.25212
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|
725.0000 -201.69834 -188.89942 12.79892 3.16450 -189.57361 1179.10859
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|
730.0000 -202.25138 -189.00135 13.25003 3.16557 -189.55280 1136.24850
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735.0000 -203.07822 -189.84751 13.23071 3.15852 -189.68912 1117.21555
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740.0000 -202.99481 -190.38666 12.60816 3.13620 -190.12068 1119.41486
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745.0000 -203.22312 -190.66922 12.55390 3.11281 -190.57277 1136.10332
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750.0000 -201.54777 -191.61736 9.93041 3.13915 -190.06351 1109.95896
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FREEZING PROCESS: loop number 4 T-loop= 1056.0000000000000
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main_MD> interactions number 4 at Temperature= 1056.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.10836 -0.09967 4.55444
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force_rgl> df(natom) -0.50761 0.13984 2.07494
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|
755.0000 -203.16399 -192.03675 11.12725 3.00461 -192.66454 1015.44229
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|
760.0000 -203.54456 -192.64660 10.89796 3.05199 -191.74857 1096.45004
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|
765.0000 -202.88510 -192.30385 10.58126 3.00764 -192.60592 1053.53078
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770.0000 -203.35214 -193.05981 10.29234 2.94971 -193.72589 1011.30393
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|
775.0000 -204.17924 -193.51087 10.66837 2.99652 -192.82088 1055.45291
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|
780.0000 -204.78121 -193.98708 10.79414 2.88928 -194.89402 970.17080
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|
785.0000 -204.60993 -193.82617 10.78376 2.98445 -193.05435 1030.11070
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790.0000 -204.01348 -192.86325 11.15023 3.00375 -192.68117 1044.38779
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|
795.0000 -204.36269 -193.90226 10.46042 2.95615 -193.60139 1032.80079
|
|
800.0000 -203.18052 -192.19352 10.98701 2.96270 -193.47475 1006.19408
|
|
805.0000 -202.29269 -190.93548 11.35721 3.04793 -191.82708 1046.22743
|
|
810.0000 -203.82755 -191.66833 12.15922 3.06512 -191.49475 1059.59323
|
|
815.0000 -202.49004 -190.43954 12.05050 3.08764 -191.05939 1109.51441
|
|
820.0000 -202.62674 -190.20809 12.41866 3.11529 -190.52484 1094.48041
|
|
825.0000 -206.01244 -193.50802 12.50442 3.07531 -191.29772 1085.24960
|
|
830.0000 -202.73843 -191.44296 11.29548 3.07738 -191.25777 1095.27996
|
|
835.0000 -204.64649 -190.84761 13.79888 3.14061 -190.03539 1132.69209
|
|
840.0000 -200.59195 -189.68519 10.90676 3.11498 -190.53086 1107.06950
|
|
845.0000 -202.97306 -191.53765 11.43540 3.09768 -190.86528 1109.48110
|
|
850.0000 -201.52522 -190.06104 11.46418 3.09344 -190.94724 1095.69266
|
|
855.0000 -203.24093 -192.17870 11.06223 3.07278 -191.34667 1049.90836
|
|
860.0000 -202.69664 -190.04557 12.65107 3.01486 -192.46640 1029.38269
|
|
865.0000 -204.29185 -193.28696 11.00489 3.04750 -191.83544 1074.06630
|
|
870.0000 -206.81463 -195.70806 11.10657 2.84146 -195.81850 937.79091
|
|
875.0000 -205.36793 -193.26751 12.10042 2.88979 -194.88425 956.13989
|
|
880.0000 -204.06545 -192.99735 11.06810 3.00767 -192.60531 1055.44137
|
|
885.0000 -201.69377 -190.11449 11.57928 3.10833 -190.65947 1088.84891
|
|
890.0000 -200.90580 -189.24953 11.65627 3.13430 -190.15735 1161.01684
|
|
895.0000 -205.15829 -191.93414 13.22415 3.13681 -190.10881 1120.81242
|
|
900.0000 -204.47089 -192.65020 11.82069 3.01865 -192.39307 1024.10177
|
|
905.0000 -201.86924 -191.20486 10.66437 3.03083 -192.15766 1073.21192
|
|
910.0000 -203.71005 -191.46272 12.24732 3.08194 -191.16951 1088.09374
|
|
915.0000 -202.02526 -192.74602 9.27924 2.94758 -193.76707 988.41619
|
|
920.0000 -203.32735 -191.39920 11.92815 3.03435 -192.08953 1048.83517
|
|
925.0000 -204.03247 -190.75756 13.27491 3.03260 -192.12350 1095.58214
|
|
930.0000 -203.98501 -193.68744 10.29757 2.98725 -193.00018 1034.69393
|
|
935.0000 -204.54098 -193.53745 11.00354 2.96121 -193.50357 1021.95358
|
|
940.0000 -203.83514 -191.94072 11.89442 3.01550 -192.45404 1026.54747
|
|
945.0000 -204.59847 -190.39721 14.20125 3.06328 -191.53031 1062.38045
|
|
950.0000 -204.36250 -191.66817 12.69433 3.08248 -191.15906 1114.41807
|
|
955.0000 -202.45370 -191.24841 11.20529 3.03600 -192.05771 1075.46266
|
|
960.0000 -204.10580 -190.59096 13.51485 3.07610 -191.28250 1104.39352
|
|
965.0000 -206.08862 -193.36293 12.72569 3.00745 -192.60964 1074.89055
|
|
970.0000 -206.37542 -194.85466 11.52076 2.98990 -192.94896 1011.73728
|
|
975.0000 -206.30591 -194.58387 11.72204 2.92016 -194.29723 1015.57170
|
|
980.0000 -203.79035 -192.92498 10.86537 3.01134 -192.53438 1055.61168
|
|
985.0000 -203.32677 -193.76354 9.56323 3.02625 -192.24614 1074.71323
|
|
990.0000 -204.40636 -193.18608 11.22027 2.95614 -193.60160 1009.57297
|
|
995.0000 -204.26366 -193.69745 10.56621 2.93786 -193.95495 982.62755
|
|
1000.0000 -204.82764 -192.26457 12.56307 3.00088 -192.73656 1079.31052
|
|
FREEZING PROCESS: loop number 5 T-loop= 1031.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1031.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.87876 0.00652 1.59213
|
|
force_rgl> df(natom) 3.38503 -5.69281 -2.35250
|
|
1005.0000 -204.21417 -191.87359 12.34058 3.01221 -192.51761 1038.26681
|
|
1010.0000 -203.02559 -190.78134 12.24425 3.07735 -191.25832 1087.22508
|
|
1015.0000 -205.13667 -192.70473 12.43194 3.01691 -192.42685 1074.14083
|
|
1020.0000 -204.17314 -192.98820 11.18494 2.99514 -192.84767 1057.09835
|
|
1025.0000 -204.20151 -190.84111 13.36039 3.02093 -192.34912 1048.49700
|
|
1030.0000 -201.93960 -190.40938 11.53022 3.16418 -189.57971 1143.64294
|
|
1035.0000 -204.13014 -190.56720 13.56294 3.06665 -191.46512 1071.73783
|
|
1040.0000 -201.85790 -190.23362 11.62428 3.15815 -189.69634 1170.14960
|
|
1045.0000 -203.54954 -190.84579 12.70375 3.14660 -189.91960 1125.76377
|
|
1050.0000 -202.58110 -193.55558 9.02551 2.97773 -193.18427 1014.91628
|
|
1055.0000 -204.57446 -193.86890 10.70556 2.97434 -193.24965 1029.43375
|
|
1060.0000 -205.34774 -194.70198 10.64576 2.92301 -194.24204 999.87839
|
|
1065.0000 -206.13857 -196.06290 10.07567 2.87090 -195.24935 953.83223
|
|
1070.0000 -204.41741 -192.53277 11.88464 2.93665 -193.97834 997.36325
|
|
1075.0000 -205.03519 -193.29173 11.74347 2.99817 -192.78903 1017.18077
|
|
1080.0000 -203.68213 -192.91669 10.76544 2.99427 -192.86453 1013.02658
|
|
1085.0000 -204.60209 -192.94165 11.66044 2.96820 -193.36838 1025.74786
|
|
1090.0000 -205.44690 -194.26680 11.18011 2.88861 -194.90701 966.32581
|
|
1095.0000 -204.51318 -194.73015 9.78303 2.90557 -194.57913 978.86825
|
|
1100.0000 -205.78482 -194.48096 11.30387 2.88241 -195.02691 974.59445
|
|
1105.0000 -205.28089 -195.63356 9.64733 2.86611 -195.34199 968.64318
|
|
1110.0000 -204.68309 -194.43541 10.24767 2.82562 -196.12487 926.10529
|
|
1115.0000 -204.79534 -194.09817 10.69718 2.95222 -193.67728 1003.34747
|
|
1120.0000 -205.60977 -193.43610 12.17367 2.96933 -193.34664 1049.17684
|
|
1125.0000 -207.97151 -196.62227 11.34924 2.93120 -194.08376 999.99893
|
|
1130.0000 -205.43197 -194.80815 10.62381 2.81410 -196.34742 932.46680
|
|
1135.0000 -203.97615 -192.08161 11.89454 2.92527 -194.19839 979.87521
|
|
1140.0000 -203.15655 -193.41001 9.74653 3.06033 -191.58734 1066.37376
|
|
1145.0000 -205.71207 -194.56774 11.14433 2.85039 -195.64594 923.44182
|
|
1150.0000 -203.59362 -194.37748 9.21614 2.95607 -193.60294 999.10102
|
|
1155.0000 -205.96555 -195.63219 10.33335 2.94959 -193.72810 1025.07012
|
|
1160.0000 -204.85070 -194.42478 10.42592 2.95293 -193.66355 1006.30078
|
|
1165.0000 -204.27475 -194.18790 10.08685 2.99017 -192.94379 1036.06146
|
|
1170.0000 -203.99386 -193.49091 10.50294 2.93086 -194.09037 1026.26179
|
|
1175.0000 -203.65439 -192.68180 10.97259 3.03605 -192.05673 1054.70527
|
|
1180.0000 -206.05377 -192.31995 13.73383 3.00750 -192.60859 1081.07326
|
|
1185.0000 -203.19874 -191.78431 11.41443 3.02499 -192.27060 1081.35540
|
|
1190.0000 -203.57915 -192.65752 10.92164 2.99246 -192.89951 1033.78595
|
|
1195.0000 -204.03162 -192.19493 11.83669 3.00434 -192.66971 1050.08119
|
|
1200.0000 -204.30788 -193.83383 10.47405 2.97390 -193.25825 997.87839
|
|
1205.0000 -205.46987 -193.80664 11.66322 2.89025 -194.87542 952.13385
|
|
1210.0000 -205.72355 -194.48528 11.23826 2.93371 -194.03511 1015.27335
|
|
1215.0000 -202.99189 -193.94764 9.04425 2.90257 -194.63724 981.06960
|
|
1220.0000 -203.34807 -193.44367 9.90441 2.93194 -194.06932 1002.66444
|
|
1225.0000 -204.98049 -193.55971 11.42078 2.96339 -193.46132 1020.76944
|
|
1230.0000 -204.93070 -192.66671 12.26399 2.97323 -193.27124 1020.41277
|
|
1235.0000 -204.04219 -193.01118 11.03101 3.03683 -192.04174 1059.68207
|
|
1240.0000 -205.60220 -194.61610 10.98610 2.96395 -193.45056 1028.34344
|
|
1245.0000 -204.59145 -194.37983 10.21162 2.91579 -194.38168 975.96268
|
|
1250.0000 -204.23757 -193.03589 11.20168 2.93227 -194.06298 990.91460
|
|
FREEZING PROCESS: loop number 6 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.91297 1.19097 3.00667
|
|
force_rgl> df(natom) -0.59132 -1.62133 2.90370
|
|
1255.0000 -203.02930 -191.02665 12.00265 3.05015 -191.78418 1088.11488
|
|
1260.0000 -203.93969 -191.85751 12.08217 3.08200 -191.16847 1081.56710
|
|
1265.0000 -203.08449 -193.79459 9.28990 2.95488 -193.62589 1006.58512
|
|
1270.0000 -205.16269 -195.04498 10.11771 2.96495 -193.43120 1022.09872
|
|
1275.0000 -205.44646 -193.85086 11.59560 2.90602 -194.57048 990.27979
|
|
1280.0000 -205.65763 -194.71166 10.94597 2.91436 -194.40928 1009.36117
|
|
1285.0000 -206.72004 -194.53099 12.18905 2.85080 -195.63794 978.44896
|
|
1290.0000 -206.84050 -195.49797 11.34253 2.90784 -194.53524 966.04257
|
|
1295.0000 -206.57865 -196.57039 10.00826 2.83537 -195.93622 932.60781
|
|
1300.0000 -205.32480 -195.41170 9.91310 2.78677 -196.87585 940.50289
|
|
1305.0000 -207.37608 -196.60717 10.76891 2.82435 -196.14939 930.01418
|
|
1310.0000 -206.36620 -196.92744 9.43876 2.79664 -196.68500 938.49539
|
|
1315.0000 -205.89508 -196.40157 9.49352 2.81805 -196.27107 930.55644
|
|
1320.0000 -204.69188 -195.92675 8.76513 2.76076 -197.37869 899.83935
|
|
1325.0000 -204.83970 -193.06296 11.77674 2.93340 -194.04121 999.85903
|
|
1330.0000 -204.39844 -195.08728 9.31116 2.97513 -193.23442 1031.26200
|
|
1335.0000 -204.88507 -194.52505 10.36001 2.88183 -195.03821 953.76464
|
|
1340.0000 -205.79364 -196.42214 9.37150 2.86178 -195.42569 954.76340
|
|
1345.0000 -206.33717 -194.16270 12.17446 2.86713 -195.32237 977.28099
|
|
1350.0000 -202.81255 -192.52765 10.28490 2.96085 -193.51043 1016.99267
|
|
1355.0000 -204.16006 -195.09171 9.06835 2.96774 -193.37724 1039.78385
|
|
1360.0000 -206.56862 -195.66579 10.90283 2.82104 -196.21342 914.14985
|
|
1365.0000 -205.37236 -195.39171 9.98065 2.85268 -195.60175 934.84077
|
|
1370.0000 -206.37196 -194.17518 12.19678 2.89958 -194.69498 957.50835
|
|
1375.0000 -203.37232 -193.06231 10.31001 2.93097 -194.08826 1013.87310
|
|
1380.0000 -203.53704 -192.70338 10.83365 2.95079 -193.70505 974.84385
|
|
1385.0000 -202.52948 -192.83653 9.69296 3.00134 -192.72768 1018.37547
|
|
1390.0000 -206.51206 -195.06832 11.44374 2.94760 -193.76675 1028.17697
|
|
1395.0000 -204.59398 -193.58683 11.00715 2.90453 -194.59924 972.43320
|
|
1400.0000 -204.65755 -195.42267 9.23488 2.90055 -194.67631 961.94234
|
|
1405.0000 -205.61197 -195.04660 10.56537 2.91996 -194.30093 999.91599
|
|
1410.0000 -204.31985 -193.30927 11.01058 2.92473 -194.20881 1005.17442
|
|
1415.0000 -206.12585 -195.40550 10.72035 2.85239 -195.60724 964.92553
|
|
1420.0000 -204.39057 -192.73908 11.65149 2.96940 -193.34520 1012.55979
|
|
1425.0000 -202.95837 -193.40904 9.54932 2.98441 -193.05513 1017.38675
|
|
1430.0000 -205.47334 -194.66393 10.80941 2.98068 -193.12714 1022.68078
|
|
1435.0000 -206.82027 -196.35199 10.46828 2.86928 -195.28070 957.27922
|
|
1440.0000 -204.84629 -192.95327 11.89301 2.90559 -194.57886 982.32444
|
|
1445.0000 -205.78152 -193.93174 11.84978 2.96725 -193.38677 1018.02209
|
|
1450.0000 -204.83807 -193.67098 11.16709 2.93334 -194.04240 1002.00480
|
|
1455.0000 -205.22551 -195.16092 10.06459 2.90308 -194.62741 985.21963
|
|
1460.0000 -206.04907 -195.36581 10.68326 2.88813 -194.91630 964.00455
|
|
1465.0000 -206.66472 -195.75280 10.91192 2.83931 -195.86013 915.04600
|
|
1470.0000 -204.24562 -193.32159 10.92403 2.89378 -194.80703 969.46042
|
|
1475.0000 -206.74980 -196.70290 10.04690 2.85754 -195.50766 945.92716
|
|
1480.0000 -204.24349 -193.40360 10.83990 2.92185 -194.26440 992.48272
|
|
1485.0000 -204.87921 -193.61571 11.26350 2.92819 -194.14193 1019.10311
|
|
1490.0000 -203.92583 -193.56270 10.36314 2.94721 -193.77427 1001.04174
|
|
1495.0000 -207.05764 -196.50264 10.55500 2.89080 -194.86466 963.44696
|
|
1500.0000 -207.02024 -195.81568 11.20456 2.84415 -195.76666 919.86898
|
|
FREEZING PROCESS: loop number 7 T-loop= 981.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 981.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.89687 -1.71917 -0.78616
|
|
force_rgl> df(natom) 0.66586 0.34834 -0.17836
|
|
1505.0000 -207.17108 -196.62925 10.54182 2.84478 -195.75448 944.46287
|
|
1510.0000 -206.54043 -195.66004 10.88039 2.84091 -195.82920 947.00159
|
|
1515.0000 -205.65692 -194.61601 11.04091 2.88358 -195.00431 977.33000
|
|
1520.0000 -206.67789 -194.83239 11.84550 2.91936 -194.31268 990.94364
|
|
1525.0000 -206.62668 -196.12909 10.49759 2.84471 -195.75579 930.33630
|
|
1530.0000 -206.02800 -195.43356 10.59444 2.82872 -196.06493 917.68030
|
|
1535.0000 -206.61342 -196.64485 9.96857 2.82804 -196.07794 957.29725
|
|
1540.0000 -204.44068 -195.50645 8.93423 2.85134 -195.62766 931.27252
|
|
1545.0000 -207.30457 -196.63346 10.67111 2.75697 -197.45204 896.28778
|
|
1550.0000 -207.74344 -198.40996 9.33347 2.73535 -197.86989 884.65041
|
|
1555.0000 -207.55129 -197.53712 10.01417 2.72886 -197.99544 871.40531
|
|
1560.0000 -205.00859 -194.89780 10.11079 2.82794 -196.07999 918.13239
|
|
1565.0000 -205.82145 -196.39498 9.42647 2.85515 -195.55385 959.14587
|
|
1570.0000 -204.54901 -191.56121 12.98779 2.89382 -194.80626 970.23799
|
|
1575.0000 -202.48753 -192.87596 9.61156 3.04310 -191.92037 1089.90296
|
|
1580.0000 -203.41930 -192.19574 11.22357 3.02586 -192.25373 1038.24405
|
|
1585.0000 -206.42015 -195.51072 10.90943 2.93071 -194.09314 1003.92392
|
|
1590.0000 -204.19504 -192.21929 11.97575 2.93809 -193.95049 973.04289
|
|
1595.0000 -204.14915 -193.89689 10.25225 2.94602 -193.79718 1004.70399
|
|
1600.0000 -205.91254 -194.01812 11.89442 2.93475 -194.01508 1019.98200
|
|
1605.0000 -205.07457 -195.39545 9.67913 2.89526 -194.77860 971.07633
|
|
1610.0000 -207.17648 -198.23062 8.94586 2.79528 -196.71125 916.66869
|
|
1615.0000 -206.00360 -195.51213 10.49147 2.85549 -195.54741 965.76544
|
|
1620.0000 -204.17401 -194.58556 9.58845 2.80145 -196.59201 904.74843
|
|
1625.0000 -205.72504 -195.50535 10.21969 2.89770 -194.73137 931.32810
|
|
1630.0000 -204.51391 -194.28842 10.22548 2.88329 -195.01000 966.86998
|
|
1635.0000 -205.81262 -196.52402 9.28860 2.85454 -195.56570 961.77749
|
|
1640.0000 -206.35293 -194.43924 11.91369 2.94055 -193.90304 1026.03253
|
|
1645.0000 -204.74401 -195.60718 9.13683 2.86181 -195.42516 952.73788
|
|
1650.0000 -205.77188 -197.14703 8.62485 2.78933 -196.82627 913.04100
|
|
1655.0000 -206.77997 -198.07000 8.70997 2.74071 -197.76621 872.51386
|
|
1660.0000 -207.50186 -195.36154 12.14032 2.82992 -196.04161 953.79209
|
|
1665.0000 -206.69466 -195.24189 11.45277 2.81894 -196.25403 921.29889
|
|
1670.0000 -203.53784 -193.85908 9.67876 2.88328 -195.01015 956.94319
|
|
1675.0000 -203.73656 -192.83453 10.90202 2.99847 -192.78316 1064.61149
|
|
1680.0000 -203.55096 -192.25240 11.29856 2.99571 -192.83663 1031.94943
|
|
1685.0000 -206.19135 -195.27313 10.91822 2.99677 -192.81606 1060.55793
|
|
1690.0000 -208.68330 -196.54314 12.14016 2.86741 -195.31694 998.76897
|
|
1695.0000 -206.71296 -195.61925 11.09372 2.83176 -196.00601 950.08269
|
|
1700.0000 -207.54852 -198.02556 9.52297 2.78630 -196.88485 876.23080
|
|
1705.0000 -208.42597 -199.02036 9.40561 2.72253 -198.11766 843.80324
|
|
1710.0000 -205.09547 -195.33194 9.76353 2.80976 -196.43146 938.54684
|
|
1715.0000 -202.99332 -193.10619 9.88714 2.96393 -193.45091 1019.54128
|
|
1720.0000 -203.80274 -192.04756 11.75518 3.01586 -192.44696 1064.40987
|
|
1725.0000 -202.36928 -189.93126 12.43802 3.07311 -191.34025 1098.33929
|
|
1730.0000 -203.34462 -191.37156 11.97306 3.13859 -190.07439 1108.15018
|
|
1735.0000 -206.08189 -193.97296 12.10893 2.99339 -192.88145 1039.22259
|
|
1740.0000 -207.61310 -197.55526 10.05784 2.83158 -196.00966 934.77576
|
|
1745.0000 -206.67463 -197.03122 9.64342 2.78730 -196.86559 917.00355
|
|
1750.0000 -205.32544 -193.44665 11.87879 2.88314 -195.01282 979.49687
|
|
FREEZING PROCESS: loop number 8 T-loop= 956.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 956.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.39164 0.49475 3.73145
|
|
force_rgl> df(natom) -3.47424 3.42328 3.36210
|
|
1755.0000 -207.20292 -195.93106 11.27186 2.93125 -194.08278 1017.79689
|
|
1760.0000 -205.20939 -195.33923 9.87015 2.84782 -195.69559 952.85532
|
|
1765.0000 -205.99451 -195.37880 10.61570 2.87899 -195.09302 960.02816
|
|
1770.0000 -205.45803 -196.14807 9.30997 2.73252 -197.92456 852.54618
|
|
1775.0000 -207.63095 -196.93796 10.69299 2.84512 -195.74773 949.28370
|
|
1780.0000 -207.34248 -197.18205 10.16044 2.76334 -197.32873 901.77071
|
|
1785.0000 -204.80794 -194.85305 9.95489 2.82796 -196.07948 941.38803
|
|
1790.0000 -208.05352 -196.65925 11.39428 2.90719 -194.54791 993.00571
|
|
1795.0000 -206.59298 -197.31788 9.27511 2.77829 -197.03974 887.13487
|
|
1800.0000 -208.03113 -198.49691 9.53422 2.71962 -198.17392 863.71238
|
|
1805.0000 -207.70064 -196.39685 11.30380 2.76518 -197.29315 899.22813
|
|
1810.0000 -205.19943 -194.48789 10.71154 2.84551 -195.74021 961.07880
|
|
1815.0000 -207.05636 -197.37491 9.68145 2.83454 -195.95227 922.08738
|
|
1820.0000 -206.77201 -195.79638 10.97562 2.82872 -196.06486 922.69930
|
|
1825.0000 -207.04416 -195.67368 11.37047 2.84059 -195.83547 967.77277
|
|
1830.0000 -207.71574 -197.70988 10.00586 2.75387 -197.51179 898.63015
|
|
1835.0000 -207.91072 -197.58895 10.32176 2.78782 -196.85547 873.07278
|
|
1840.0000 -206.41793 -196.26624 10.15169 2.79816 -196.65563 875.08246
|
|
1845.0000 -204.15584 -195.58881 8.56703 2.85307 -195.59421 945.20765
|
|
1850.0000 -207.11955 -195.98073 11.13883 2.89134 -194.85434 967.56408
|
|
1855.0000 -206.09989 -195.68789 10.41200 2.83887 -195.86861 934.19172
|
|
1860.0000 -204.58326 -191.98060 12.60267 2.88579 -194.96161 975.59925
|
|
1865.0000 -205.35677 -194.30215 11.05462 2.97192 -193.29657 1048.68272
|
|
1870.0000 -207.31393 -197.07251 10.24142 2.80679 -196.48891 923.55672
|
|
1875.0000 -207.41685 -195.58522 11.83163 2.81857 -196.26116 912.29775
|
|
1880.0000 -207.17112 -197.18735 9.98377 2.84354 -195.77843 938.72051
|
|
1885.0000 -206.10874 -195.07965 11.02909 2.81982 -196.23700 936.70181
|
|
1890.0000 -207.00713 -196.09933 10.90780 2.90025 -194.68204 1003.40533
|
|
1895.0000 -203.97935 -195.20651 8.77284 2.84375 -195.77431 941.00251
|
|
1900.0000 -205.86276 -192.70997 13.15280 2.93417 -194.02634 1025.68899
|
|
1905.0000 -204.73361 -192.91689 11.81671 2.96619 -193.40737 1013.11212
|
|
1910.0000 -206.19656 -195.48138 10.71518 2.90187 -194.65081 995.01840
|
|
1915.0000 -208.30327 -197.90239 10.40089 2.77705 -197.06370 914.13504
|
|
1920.0000 -207.89264 -197.76031 10.13233 2.74371 -197.70835 886.37273
|
|
1925.0000 -207.68687 -194.81063 12.87624 2.81439 -196.34184 924.42486
|
|
1930.0000 -206.11877 -194.00505 12.11373 2.92694 -194.16614 972.73939
|
|
1935.0000 -207.29815 -196.64864 10.64951 2.87931 -195.08689 976.44952
|
|
1940.0000 -206.52379 -196.39553 10.12826 2.80440 -196.53507 894.76041
|
|
1945.0000 -207.27719 -196.01467 11.26251 2.79552 -196.70668 918.89189
|
|
1950.0000 -204.98845 -194.60607 10.38238 2.86610 -195.34229 946.57873
|
|
1955.0000 -205.92110 -195.81043 10.11067 2.89028 -194.87484 999.10310
|
|
1960.0000 -207.11811 -195.17684 11.94126 2.88712 -194.93594 962.73341
|
|
1965.0000 -206.09994 -194.07311 12.02684 2.92057 -194.28918 999.11615
|
|
1970.0000 -205.13597 -195.30060 9.83537 2.88432 -194.99000 977.84729
|
|
1975.0000 -204.29965 -193.38071 10.91894 2.89488 -194.78580 968.24268
|
|
1980.0000 -204.67813 -194.13279 10.54534 2.90628 -194.56543 1013.49695
|
|
1985.0000 -202.81752 -192.46442 10.35310 2.92972 -194.11239 997.38516
|
|
1990.0000 -205.30696 -195.30160 10.00537 2.93674 -193.97658 996.52981
|
|
1995.0000 -205.12991 -194.41774 10.71217 2.88407 -194.99486 985.05981
|
|
2000.0000 -207.15298 -195.33071 11.82228 2.91774 -194.34395 976.09032
|
|
FREEZING PROCESS: loop number 9 T-loop= 931.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 931.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42788 -2.06121 0.11244
|
|
force_rgl> df(natom) -0.74951 2.06030 -0.18521
|
|
2005.0000 -205.06444 -195.86791 9.19652 2.84970 -195.65925 957.50568
|
|
2010.0000 -207.61907 -196.98052 10.63855 2.83906 -195.86505 946.89472
|
|
2015.0000 -204.10229 -193.90037 10.20192 2.87189 -195.23031 977.70311
|
|
2020.0000 -205.35574 -194.59077 10.76496 2.90071 -194.67321 980.99167
|
|
2025.0000 -205.58757 -195.57269 10.01488 2.85088 -195.63649 939.47690
|
|
2030.0000 -206.00401 -194.48009 11.52392 2.82537 -196.12966 942.62512
|
|
2035.0000 -207.57335 -197.73021 9.84314 2.82934 -196.05287 942.98715
|
|
2040.0000 -207.07490 -196.07806 10.99684 2.79297 -196.75608 938.89981
|
|
2045.0000 -207.30192 -198.86251 8.43941 2.79578 -196.70157 915.47567
|
|
2050.0000 -206.18343 -197.04876 9.13466 2.68798 -198.78567 840.70976
|
|
2055.0000 -207.16942 -194.49965 12.66976 2.81479 -196.33411 928.59930
|
|
2060.0000 -205.07949 -195.17834 9.90115 2.92549 -194.19401 1006.58138
|
|
2065.0000 -206.11228 -195.97470 10.13757 2.85613 -195.53498 967.60311
|
|
2070.0000 -205.85863 -196.36214 9.49649 2.83317 -195.97890 929.06765
|
|
2075.0000 -207.49817 -198.53198 8.96618 2.82234 -196.18814 947.03029
|
|
2080.0000 -206.64801 -196.55673 10.09128 2.71800 -198.20534 860.12055
|
|
2085.0000 -206.06928 -195.03391 11.03536 2.85457 -195.56517 947.09726
|
|
2090.0000 -206.67999 -197.75358 8.92641 2.79605 -196.69651 905.75464
|
|
2095.0000 -206.47562 -196.81546 9.66015 2.75052 -197.57659 918.62299
|
|
2100.0000 -206.43349 -196.46803 9.96546 2.79668 -196.68430 903.66696
|
|
2105.0000 -206.17645 -195.24590 10.93055 2.82323 -196.17109 918.38924
|
|
2110.0000 -207.85549 -198.42730 9.42819 2.72250 -198.11839 893.41148
|
|
2115.0000 -207.29078 -196.99742 10.29336 2.77785 -197.04821 909.36163
|
|
2120.0000 -208.65174 -199.12324 9.52850 2.74031 -197.77409 866.88771
|
|
2125.0000 -206.73678 -197.63866 9.09812 2.66477 -199.23445 841.19005
|
|
2130.0000 -205.89064 -195.62441 10.26624 2.78918 -196.82936 933.34939
|
|
2135.0000 -202.80433 -191.41710 11.38723 2.95806 -193.56449 1009.53887
|
|
2140.0000 -205.15129 -194.05662 11.09467 2.96085 -193.51057 1026.06788
|
|
2145.0000 -204.85448 -194.12279 10.73169 2.90605 -194.56987 971.96192
|
|
2150.0000 -206.28797 -197.95242 8.33554 2.83693 -195.90618 925.99247
|
|
2155.0000 -205.00101 -193.89462 11.10639 2.77766 -197.05206 917.47002
|
|
2160.0000 -204.23761 -194.19790 10.03971 2.92162 -194.26886 977.55898
|
|
2165.0000 -206.00041 -197.24321 8.75720 2.85325 -195.59072 948.35752
|
|
2170.0000 -206.19503 -196.34506 9.84997 2.78572 -196.89619 903.83717
|
|
2175.0000 -206.91052 -196.66752 10.24299 2.82102 -196.21371 911.12397
|
|
2180.0000 -206.92571 -198.45477 8.47095 2.73883 -197.80258 898.63003
|
|
2185.0000 -206.37532 -196.55939 9.81593 2.78114 -196.98475 909.53780
|
|
2190.0000 -207.43950 -196.81711 10.62239 2.76399 -197.31620 883.46643
|
|
2195.0000 -207.43973 -197.48710 9.95263 2.71273 -198.30729 865.05021
|
|
2200.0000 -205.66448 -195.77755 9.88693 2.82391 -196.15794 944.09625
|
|
2205.0000 -207.59000 -198.32165 9.26835 2.76803 -197.23807 877.99466
|
|
2210.0000 -207.06398 -196.07940 10.98459 2.73459 -197.88467 879.85141
|
|
2215.0000 -205.17004 -194.14521 11.02483 2.86855 -195.29483 956.85336
|
|
2220.0000 -206.00847 -195.81469 10.19379 2.82968 -196.04629 949.26747
|
|
2225.0000 -206.51701 -195.57324 10.94377 2.80434 -196.53614 925.52803
|
|
2230.0000 -206.36686 -195.55976 10.80710 2.82095 -196.21505 947.74665
|
|
2235.0000 -205.32260 -195.04838 10.27423 2.88691 -194.93993 985.00155
|
|
2240.0000 -205.18874 -195.19010 9.99864 2.87170 -195.23390 939.20392
|
|
2245.0000 -206.73471 -195.20693 11.52778 2.86229 -195.41583 947.42234
|
|
2250.0000 -206.20001 -196.21777 9.98224 2.89892 -194.70775 971.22731
|
|
FREEZING PROCESS: loop number 10 T-loop= 906.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.23369 -0.34618 -2.16402
|
|
force_rgl> df(natom) -0.45947 -3.13430 -1.68136
|
|
2255.0000 -207.02689 -196.75189 10.27500 2.78425 -196.92457 924.67346
|
|
2260.0000 -206.51399 -196.39491 10.11908 2.81256 -196.37730 930.52653
|
|
2265.0000 -206.44512 -196.62542 9.81970 2.82478 -196.14100 899.32681
|
|
2270.0000 -206.25729 -195.92480 10.33249 2.83029 -196.03451 917.05217
|
|
2275.0000 -207.39852 -197.79116 9.60736 2.76020 -197.38959 910.23923
|
|
2280.0000 -206.04448 -195.63993 10.40455 2.73402 -197.89565 856.72955
|
|
2285.0000 -207.90231 -197.67625 10.22607 2.80408 -196.54121 932.92651
|
|
2290.0000 -207.91486 -197.71423 10.20063 2.69253 -198.69780 843.89017
|
|
2295.0000 -207.18773 -197.85745 9.33028 2.78621 -196.88666 909.26474
|
|
2300.0000 -205.48970 -195.25951 10.23019 2.77236 -197.15440 892.94539
|
|
2305.0000 -207.40747 -197.63358 9.77389 2.83178 -196.00563 924.75220
|
|
2310.0000 -207.16521 -198.39636 8.76885 2.74643 -197.65566 871.83282
|
|
2315.0000 -207.00788 -196.43317 10.57471 2.77171 -197.16695 897.40157
|
|
2320.0000 -207.39347 -197.19165 10.20182 2.74909 -197.60425 893.84278
|
|
2325.0000 -206.29969 -196.48781 9.81187 2.79166 -196.78132 924.42027
|
|
2330.0000 -207.23493 -196.74526 10.48968 2.88405 -194.99531 970.14302
|
|
2335.0000 -206.51830 -197.23844 9.27986 2.79438 -196.72882 929.64045
|
|
2340.0000 -207.50976 -198.30091 9.20885 2.79699 -196.67837 885.51005
|
|
2345.0000 -208.72251 -198.44065 10.28186 2.65325 -199.45714 810.94298
|
|
2350.0000 -207.70763 -198.67072 9.03691 2.73075 -197.95885 857.44745
|
|
2355.0000 -207.39454 -198.30025 9.09429 2.70203 -198.51399 841.31188
|
|
2360.0000 -207.55394 -197.22748 10.32645 2.73258 -197.92343 886.31202
|
|
2365.0000 -206.62195 -197.05921 9.56274 2.79752 -196.66801 905.16462
|
|
2370.0000 -205.49207 -195.68357 9.80850 2.82133 -196.20767 901.30481
|
|
2375.0000 -208.60787 -199.44523 9.16264 2.79520 -196.71289 954.21233
|
|
2380.0000 -209.76241 -198.82169 10.94073 2.69563 -198.63771 867.84087
|
|
2385.0000 -207.70448 -198.59186 9.11262 2.64480 -199.62042 831.70677
|
|
2390.0000 -206.90580 -196.68788 10.21792 2.75969 -197.39944 865.94756
|
|
2395.0000 -207.94669 -196.89529 11.05140 2.77261 -197.14963 904.39454
|
|
2400.0000 -207.19232 -196.53189 10.66043 2.74766 -197.63191 886.77187
|
|
2405.0000 -206.61619 -197.53351 9.08268 2.80048 -196.61089 931.52067
|
|
2410.0000 -204.64521 -194.95918 9.68602 2.83510 -195.94149 915.76715
|
|
2415.0000 -207.42314 -197.87119 9.55195 2.85097 -195.63473 919.52272
|
|
2420.0000 -205.34559 -194.88757 10.45802 2.82696 -196.09892 915.93128
|
|
2425.0000 -205.71293 -194.34007 11.37286 2.95170 -193.68737 990.40550
|
|
2430.0000 -204.72003 -193.97889 10.74114 2.88236 -195.02798 964.08919
|
|
2435.0000 -207.04236 -196.02380 11.01855 2.86918 -195.28277 943.23491
|
|
2440.0000 -207.98282 -197.67232 10.31050 2.74629 -197.65851 869.58903
|
|
2445.0000 -206.09538 -193.79869 12.29669 2.84729 -195.70581 961.81922
|
|
2450.0000 -205.41238 -194.62848 10.78391 2.91160 -194.46259 988.13717
|
|
2455.0000 -207.14165 -197.65020 9.49145 2.77525 -197.09856 861.25969
|
|
2460.0000 -208.19234 -199.27389 8.91845 2.68249 -198.89173 850.41218
|
|
2465.0000 -209.45323 -200.95640 8.49684 2.62260 -200.04952 837.35045
|
|
2470.0000 -207.20571 -198.10766 9.09804 2.67303 -199.07469 831.86052
|
|
2475.0000 -207.96023 -196.95650 11.00372 2.77986 -197.00936 887.99406
|
|
2480.0000 -207.70872 -198.54018 9.16853 2.74932 -197.59982 877.12285
|
|
2485.0000 -206.00573 -196.57670 9.42902 2.69854 -198.58153 885.56891
|
|
2490.0000 -206.44632 -196.92854 9.51778 2.79001 -196.81312 913.64136
|
|
2495.0000 -206.93198 -197.84093 9.09106 2.73278 -197.91963 856.51290
|
|
2500.0000 -208.17200 -196.19465 11.97735 2.77202 -197.16092 904.39357
|
|
FREEZING PROCESS: loop number 11 T-loop= 881.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 881.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.14530 -0.55908 -4.31308
|
|
force_rgl> df(natom) 7.04420 2.75953 -1.38094
|
|
2505.0000 -205.61852 -197.29845 8.32007 2.77713 -197.06214 921.50031
|
|
2510.0000 -207.81245 -196.21065 11.60180 2.80379 -196.54683 940.86841
|
|
2515.0000 -207.61353 -197.69273 9.92080 2.73761 -197.82632 886.20308
|
|
2520.0000 -208.50740 -197.49276 11.01464 2.77954 -197.01559 916.98555
|
|
2525.0000 -206.67796 -196.21742 10.46054 2.79399 -196.73632 905.67938
|
|
2530.0000 -207.31804 -197.50196 9.81608 2.78367 -196.93570 931.29223
|
|
2535.0000 -207.84904 -199.60718 8.24186 2.73282 -197.91884 878.68162
|
|
2540.0000 -208.55901 -198.24616 10.31285 2.64748 -199.56858 826.48833
|
|
2545.0000 -208.11629 -197.85168 10.26461 2.70290 -198.49723 840.52934
|
|
2550.0000 -206.87367 -197.20217 9.67150 2.76826 -197.23367 916.34385
|
|
2555.0000 -208.16604 -199.62039 8.54566 2.71153 -198.33043 857.67868
|
|
2560.0000 -207.02231 -198.47182 8.55049 2.69108 -198.72568 847.84560
|
|
2565.0000 -206.46067 -197.49780 8.96287 2.70320 -198.49139 849.19854
|
|
2570.0000 -207.26673 -196.12650 11.14024 2.81471 -196.33562 926.77567
|
|
2575.0000 -205.87648 -197.97875 7.89773 2.80951 -196.43624 926.20401
|
|
2580.0000 -208.14735 -197.67954 10.46781 2.73079 -197.95807 878.76772
|
|
2585.0000 -207.05679 -198.06421 8.99258 2.71251 -198.31144 854.31079
|
|
2590.0000 -207.63723 -196.93928 10.69794 2.78442 -196.92129 922.10057
|
|
2595.0000 -208.12541 -198.17366 9.95175 2.78518 -196.90654 903.38936
|
|
2600.0000 -208.80405 -197.37293 11.43112 2.72839 -198.00449 897.15553
|
|
2605.0000 -209.29909 -201.10476 8.19433 2.68648 -198.81461 845.70027
|
|
2610.0000 -209.61542 -199.73651 9.87891 2.59890 -200.50782 786.35253
|
|
2615.0000 -210.35180 -200.86934 9.48245 2.69012 -198.74433 854.96866
|
|
2620.0000 -207.65408 -197.84244 9.81164 2.69635 -198.62394 867.32992
|
|
2625.0000 -209.06880 -200.95770 8.11111 2.63513 -199.80739 835.15853
|
|
2630.0000 -208.94224 -199.40417 9.53807 2.62686 -199.96730 821.68919
|
|
2635.0000 -208.38533 -199.22039 9.16494 2.64871 -199.54477 818.24212
|
|
2640.0000 -207.30208 -198.97969 8.32239 2.65861 -199.35354 825.45197
|
|
2645.0000 -205.03028 -196.36785 8.66243 2.74797 -197.62594 894.51284
|
|
2650.0000 -206.48219 -196.37632 10.10587 2.75565 -197.47749 882.64566
|
|
2655.0000 -206.79806 -196.21397 10.58409 2.77320 -197.13827 891.03490
|
|
2660.0000 -207.73404 -197.47443 10.25961 2.74713 -197.64227 885.91322
|
|
2665.0000 -208.50244 -199.90480 8.59764 2.73206 -197.93357 862.75098
|
|
2670.0000 -207.37265 -197.21958 10.15307 2.75862 -197.41999 877.54714
|
|
2675.0000 -209.07266 -199.80392 9.26875 2.69529 -198.64431 845.54900
|
|
2680.0000 -208.10272 -199.06825 9.03447 2.62657 -199.97294 797.55146
|
|
2685.0000 -209.01094 -200.14173 8.86922 2.67167 -199.10089 849.64646
|
|
2690.0000 -208.87335 -199.99709 8.87626 2.64289 -199.65731 825.38866
|
|
2695.0000 -208.18124 -198.95558 9.22567 2.66458 -199.23812 831.71246
|
|
2700.0000 -209.55286 -199.60664 9.94622 2.63611 -199.78840 825.80051
|
|
2705.0000 -207.09097 -197.26957 9.82140 2.67074 -199.11892 829.67519
|
|
2710.0000 -208.52341 -198.10176 10.42165 2.75132 -197.56113 872.41373
|
|
2715.0000 -206.48895 -196.78291 9.70603 2.73467 -197.88315 908.15654
|
|
2720.0000 -207.65981 -199.11863 8.54118 2.71675 -198.22952 886.58937
|
|
2725.0000 -207.83806 -198.79887 9.03919 2.64627 -199.59205 816.55189
|
|
2730.0000 -206.68670 -197.63535 9.05135 2.71065 -198.34745 837.59966
|
|
2735.0000 -208.21097 -198.12830 10.08267 2.73712 -197.83572 862.90822
|
|
2740.0000 -209.67757 -199.09812 10.57944 2.68390 -198.86463 869.93339
|
|
2745.0000 -206.91413 -197.43678 9.47735 2.71735 -198.21788 860.51120
|
|
2750.0000 -207.85024 -198.40458 9.44565 2.74806 -197.62424 897.16790
|
|
FREEZING PROCESS: loop number 12 T-loop= 856.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 856.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.50477 1.14246 -1.58715
|
|
force_rgl> df(natom) -1.08693 0.86110 -0.01921
|
|
2755.0000 -206.79846 -197.42069 9.37778 2.73811 -197.81660 862.42978
|
|
2760.0000 -208.63027 -198.36475 10.26552 2.76975 -197.20497 883.36316
|
|
2765.0000 -208.45233 -197.90052 10.55181 2.69409 -198.66749 852.05817
|
|
2770.0000 -208.16128 -199.07381 9.08747 2.72482 -198.07357 883.14658
|
|
2775.0000 -207.40178 -197.85959 9.54219 2.73309 -197.91357 890.97799
|
|
2780.0000 -209.05191 -199.64718 9.40473 2.75384 -197.51237 879.08056
|
|
2785.0000 -209.07873 -200.28355 8.79518 2.65772 -199.37059 827.32973
|
|
2790.0000 -207.75032 -196.90032 10.85000 2.67483 -199.03998 848.66263
|
|
2795.0000 -207.54153 -198.44372 9.09781 2.75600 -197.47072 863.63280
|
|
2800.0000 -209.33511 -200.65257 8.68254 2.68595 -198.82482 830.63491
|
|
2805.0000 -209.40058 -201.76324 7.63735 2.58074 -200.85887 768.97422
|
|
2810.0000 -208.54873 -200.87235 7.67637 2.59532 -200.57697 784.34462
|
|
2815.0000 -209.31033 -200.39200 8.91833 2.62827 -199.94003 841.36549
|
|
2820.0000 -209.78764 -201.80740 7.98024 2.63938 -199.72522 831.43738
|
|
2825.0000 -207.94004 -200.16941 7.77063 2.61127 -200.26867 800.18165
|
|
2830.0000 -208.41307 -200.09322 8.31985 2.59997 -200.48712 779.17443
|
|
2835.0000 -206.91247 -198.24105 8.67141 2.61302 -200.23471 787.17916
|
|
2840.0000 -208.55222 -199.05264 9.49959 2.66013 -199.32406 834.72628
|
|
2845.0000 -208.98529 -198.59809 10.38720 2.70769 -198.40469 871.92761
|
|
2850.0000 -209.27194 -200.14725 9.12469 2.68072 -198.92594 834.27206
|
|
2855.0000 -208.74341 -200.03912 8.70429 2.63404 -199.82847 831.55911
|
|
2860.0000 -207.89185 -197.88650 10.00534 2.67936 -198.95225 858.58850
|
|
2865.0000 -207.17908 -197.63619 9.54290 2.77956 -197.01521 892.43817
|
|
2870.0000 -207.15057 -198.20255 8.94802 2.77551 -197.09346 886.04270
|
|
2875.0000 -206.53827 -196.91190 9.62637 2.73887 -197.80193 873.65339
|
|
2880.0000 -208.54846 -199.72874 8.81972 2.71124 -198.33593 829.65423
|
|
2885.0000 -208.08978 -199.04873 9.04105 2.66479 -199.23405 834.12445
|
|
2890.0000 -208.69962 -199.23661 9.46301 2.65519 -199.41950 843.50087
|
|
2895.0000 -208.21398 -199.17853 9.03546 2.62280 -200.04581 824.00546
|
|
2900.0000 -208.29581 -200.53675 7.75906 2.65351 -199.45196 842.71546
|
|
2905.0000 -208.71086 -199.55630 9.15457 2.66070 -199.31300 817.31741
|
|
2910.0000 -208.32865 -198.50002 9.82863 2.68949 -198.75639 824.55605
|
|
2915.0000 -209.30534 -199.18976 10.11558 2.66930 -199.14675 831.85801
|
|
2920.0000 -206.72623 -197.70294 9.02329 2.65230 -199.47536 816.93427
|
|
2925.0000 -207.40175 -198.40446 8.99729 2.75160 -197.55576 861.21379
|
|
2930.0000 -207.02929 -197.97860 9.05069 2.69177 -198.71249 826.55700
|
|
2935.0000 -209.61359 -199.32736 10.28623 2.71658 -198.23276 867.35162
|
|
2940.0000 -208.67747 -199.14794 9.52953 2.64771 -199.56424 810.73176
|
|
2945.0000 -208.27044 -199.63467 8.63577 2.63769 -199.75794 803.51148
|
|
2950.0000 -208.83341 -201.29193 7.54148 2.61926 -200.11420 803.02425
|
|
2955.0000 -207.19733 -198.34014 8.85719 2.61003 -200.29266 795.25563
|
|
2960.0000 -208.67862 -199.47790 9.20072 2.69068 -198.73349 837.38177
|
|
2965.0000 -209.19582 -200.73713 8.45869 2.58692 -200.73942 795.39807
|
|
2970.0000 -209.86123 -199.01283 10.84840 2.67528 -199.03119 859.40022
|
|
2975.0000 -210.67994 -200.36011 10.31983 2.61975 -200.10462 814.54791
|
|
2980.0000 -208.65817 -198.23079 10.42738 2.63256 -199.85700 795.75587
|
|
2985.0000 -208.73220 -198.60941 10.12279 2.72235 -198.12132 881.17594
|
|
2990.0000 -207.33964 -198.82240 8.51724 2.69708 -198.60981 874.05008
|
|
2995.0000 -208.10835 -198.23226 9.87608 2.70630 -198.43146 864.28585
|
|
3000.0000 -208.57279 -198.19188 10.38090 2.67297 -199.07586 838.64168
|
|
FREEZING PROCESS: loop number 13 T-loop= 831.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 831.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18395 3.84309 -0.64607
|
|
force_rgl> df(natom) 2.61456 -0.54078 -0.56552
|
|
3005.0000 -208.11407 -197.46210 10.65197 2.71547 -198.25428 848.90395
|
|
3010.0000 -206.75400 -197.78183 8.97217 2.76552 -197.28667 883.23678
|
|
3015.0000 -208.09875 -197.41698 10.68177 2.72450 -198.07963 848.05547
|
|
3020.0000 -208.80884 -200.11686 8.69197 2.67074 -199.11905 829.18040
|
|
3025.0000 -208.55818 -199.23129 9.32688 2.66185 -199.29075 843.08039
|
|
3030.0000 -207.95618 -198.81954 9.13664 2.64985 -199.52276 832.88514
|
|
3035.0000 -208.22317 -198.76506 9.45811 2.70143 -198.52558 856.21316
|
|
3040.0000 -209.03364 -198.84111 10.19252 2.69597 -198.63119 856.63792
|
|
3045.0000 -208.94819 -197.44831 11.49988 2.69355 -198.67809 826.02805
|
|
3050.0000 -206.04943 -197.61811 8.43132 2.77184 -197.16440 885.47723
|
|
3055.0000 -208.38769 -198.42038 9.96731 2.76554 -197.28627 907.63338
|
|
3060.0000 -206.99204 -196.80874 10.18330 2.73257 -197.92362 874.54019
|
|
3065.0000 -208.43879 -198.80932 9.62946 2.75464 -197.49702 919.04184
|
|
3070.0000 -209.24765 -200.31712 8.93053 2.63708 -199.76961 823.95057
|
|
3075.0000 -206.89427 -197.69122 9.20305 2.66675 -199.19613 827.83130
|
|
3080.0000 -207.06084 -197.16916 9.89168 2.77969 -197.01269 887.71470
|
|
3085.0000 -206.78371 -198.42682 8.35689 2.74662 -197.65206 869.21142
|
|
3090.0000 -207.76600 -198.15907 9.60693 2.71290 -198.30388 851.73829
|
|
3095.0000 -209.09958 -200.22135 8.87824 2.69994 -198.55442 847.07368
|
|
3100.0000 -209.62134 -200.11821 9.50313 2.56791 -201.10694 768.08498
|
|
3105.0000 -207.17672 -199.47195 7.70477 2.60423 -200.40481 799.09495
|
|
3110.0000 -207.93077 -197.94106 9.98971 2.71626 -198.23902 875.09862
|
|
3115.0000 -206.18835 -196.23681 9.95154 2.77006 -197.19887 913.06564
|
|
3120.0000 -207.43492 -198.21982 9.21511 2.74982 -197.59021 882.37117
|
|
3125.0000 -207.08732 -199.47280 7.61452 2.67257 -199.08363 821.81728
|
|
3130.0000 -207.67460 -198.62518 9.04942 2.65172 -199.48657 850.14604
|
|
3135.0000 -209.20947 -200.69959 8.50988 2.67446 -199.04696 831.67819
|
|
3140.0000 -209.83082 -201.41251 8.41831 2.58494 -200.77763 767.35853
|
|
3145.0000 -210.59767 -201.46112 9.13656 2.54934 -201.46596 773.71021
|
|
3150.0000 -207.36971 -199.01954 8.35017 2.65173 -199.48642 822.83492
|
|
3155.0000 -208.82623 -199.17603 9.65021 2.64316 -199.65206 802.27057
|
|
3160.0000 -207.65757 -198.35087 9.30670 2.68063 -198.92767 829.86761
|
|
3165.0000 -209.61573 -199.66608 9.94965 2.69900 -198.57256 850.37211
|
|
3170.0000 -208.14308 -199.03593 9.10715 2.59468 -200.58939 788.56050
|
|
3175.0000 -207.37951 -197.97550 9.40402 2.71379 -198.28679 867.14575
|
|
3180.0000 -207.06977 -198.41963 8.65014 2.70155 -198.52334 843.68141
|
|
3185.0000 -206.68270 -197.42356 9.25914 2.74079 -197.76473 880.63497
|
|
3190.0000 -206.92320 -196.97277 9.95043 2.72487 -198.07243 867.05124
|
|
3195.0000 -207.08143 -196.62164 10.45979 2.76727 -197.25288 892.23230
|
|
3200.0000 -207.51925 -199.11203 8.40722 2.72005 -198.16561 867.75073
|
|
3205.0000 -207.53468 -199.47708 8.05761 2.66929 -199.14705 817.66237
|
|
3210.0000 -208.89812 -198.71501 10.18311 2.67871 -198.96490 824.20755
|
|
3215.0000 -207.27547 -197.34912 9.92636 2.69514 -198.64734 846.38624
|
|
3220.0000 -205.80816 -195.53863 10.26953 2.76395 -197.31711 870.18336
|
|
3225.0000 -206.09427 -196.54610 9.54816 2.82296 -196.17621 908.23126
|
|
3230.0000 -208.23474 -197.62041 10.61433 2.77677 -197.06914 873.62631
|
|
3235.0000 -206.08341 -198.09045 7.99296 2.71676 -198.22938 857.28221
|
|
3240.0000 -207.75360 -198.41524 9.33836 2.64848 -199.54924 806.60603
|
|
3245.0000 -207.28043 -198.21254 9.06789 2.72626 -198.04559 872.54271
|
|
3250.0000 -208.47370 -199.31469 9.15901 2.70870 -198.38516 886.09441
|
|
FREEZING PROCESS: loop number 14 T-loop= 806.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.88671 -1.99439 -1.48777
|
|
force_rgl> df(natom) 3.37041 0.83869 -1.38661
|
|
3255.0000 -209.23333 -200.33755 8.89579 2.61581 -200.18086 803.60269
|
|
3260.0000 -208.05642 -199.22162 8.83479 2.62625 -199.97912 810.89805
|
|
3265.0000 -208.80449 -198.81120 9.99329 2.63536 -199.80290 805.97711
|
|
3270.0000 -208.62670 -198.47527 10.15142 2.69274 -198.69369 846.39223
|
|
3275.0000 -209.06233 -200.36785 8.69448 2.66000 -199.32657 834.34638
|
|
3280.0000 -209.80980 -201.08966 8.72014 2.53937 -201.65863 747.02451
|
|
3285.0000 -209.73065 -201.84082 7.88983 2.55967 -201.26614 736.54081
|
|
3290.0000 -207.74562 -198.73330 9.01231 2.64077 -199.69837 796.74300
|
|
3295.0000 -208.88139 -199.87645 9.00493 2.60832 -200.32561 793.86046
|
|
3300.0000 -207.95256 -199.20607 8.74649 2.62907 -199.92459 824.55370
|
|
3305.0000 -208.91400 -200.93352 7.98047 2.63282 -199.85203 830.25354
|
|
3310.0000 -208.77891 -200.67601 8.10290 2.54573 -201.53574 746.17023
|
|
3315.0000 -210.96228 -201.48312 9.47916 2.55889 -201.28119 776.96771
|
|
3320.0000 -208.04296 -199.77086 8.27210 2.57963 -200.88033 788.65754
|
|
3325.0000 -206.82795 -197.77998 9.04797 2.72363 -198.09652 868.99101
|
|
3330.0000 -208.21641 -198.44344 9.77297 2.71029 -198.35432 840.07051
|
|
3335.0000 -208.83985 -200.04487 8.79498 2.62035 -200.09304 803.26347
|
|
3340.0000 -209.49478 -201.76790 7.72688 2.60553 -200.37952 786.99589
|
|
3345.0000 -211.31564 -203.35339 7.96225 2.53740 -201.69677 770.84973
|
|
3350.0000 -208.72499 -200.71518 8.00981 2.50226 -202.37610 740.76313
|
|
3355.0000 -209.12138 -200.10763 9.01375 2.61553 -200.18620 805.31671
|
|
3360.0000 -208.84771 -199.89343 8.95427 2.64807 -199.55719 807.36045
|
|
3365.0000 -207.83944 -198.48420 9.35524 2.71811 -198.20317 862.15089
|
|
3370.0000 -207.98889 -199.91690 8.07199 2.67973 -198.94512 843.30245
|
|
3375.0000 -208.59469 -199.39159 9.20310 2.65980 -199.33041 811.04987
|
|
3380.0000 -209.25570 -199.83304 9.42266 2.68809 -198.78355 845.84485
|
|
3385.0000 -209.59290 -200.77016 8.82274 2.59333 -200.61539 787.06112
|
|
3390.0000 -209.74620 -199.94758 9.79862 2.60593 -200.37188 786.83937
|
|
3395.0000 -207.59248 -197.75557 9.83691 2.67599 -199.01755 820.23331
|
|
3400.0000 -208.19872 -199.34667 8.85205 2.70504 -198.45583 866.29538
|
|
3405.0000 -208.61004 -198.63406 9.97597 2.66137 -199.30013 835.19107
|
|
3410.0000 -208.10188 -198.21115 9.89073 2.72217 -198.12464 866.08551
|
|
3415.0000 -209.06126 -200.96165 8.09960 2.65409 -199.44080 825.40565
|
|
3420.0000 -210.82269 -200.90441 9.91829 2.56742 -201.11628 761.54890
|
|
3425.0000 -207.89587 -199.45043 8.44544 2.63406 -199.82797 808.27033
|
|
3430.0000 -208.77529 -199.83220 8.94309 2.65337 -199.45480 832.65350
|
|
3435.0000 -208.28359 -198.85571 9.42788 2.62869 -199.93185 813.05463
|
|
3440.0000 -209.31501 -199.56363 9.75137 2.64200 -199.67450 816.50033
|
|
3445.0000 -210.15493 -202.46281 7.69211 2.61541 -200.18859 804.28560
|
|
3450.0000 -211.14031 -202.61446 8.52585 2.48239 -202.76016 732.20392
|
|
3455.0000 -210.64451 -202.35129 8.29322 2.50736 -202.27750 748.53686
|
|
3460.0000 -209.50358 -199.93401 9.56958 2.57220 -201.02389 799.01708
|
|
3465.0000 -209.28876 -199.54082 9.74794 2.64016 -199.71009 833.46090
|
|
3470.0000 -209.56972 -200.09931 9.47041 2.61381 -200.21947 816.28138
|
|
3475.0000 -211.03270 -201.35157 9.68113 2.61564 -200.18411 805.42829
|
|
3480.0000 -207.98527 -198.73109 9.25418 2.59402 -200.60205 791.02788
|
|
3485.0000 -209.03803 -199.80575 9.23229 2.67314 -199.07256 835.06716
|
|
3490.0000 -207.21087 -199.07655 8.13432 2.68119 -198.91701 849.76987
|
|
3495.0000 -208.91631 -198.94559 9.97072 2.67239 -199.08697 828.74026
|
|
3500.0000 -208.13258 -199.25336 8.87922 2.63178 -199.87208 811.84797
|
|
FREEZING PROCESS: loop number 15 T-loop= 781.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 781.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.58695 -1.13157 3.01185
|
|
force_rgl> df(natom) 1.17103 -0.75560 0.94449
|
|
3505.0000 -207.17336 -199.17802 7.99534 2.63429 -199.82352 792.56090
|
|
3510.0000 -207.71272 -199.00327 8.70945 2.64676 -199.58257 838.76526
|
|
3515.0000 -209.45748 -199.62344 9.83404 2.66376 -199.25385 802.15214
|
|
3520.0000 -208.96296 -200.14244 8.82052 2.58488 -200.77873 766.72066
|
|
3525.0000 -208.18890 -199.18730 9.00160 2.66954 -199.14211 818.72933
|
|
3530.0000 -207.28422 -197.62433 9.65989 2.73568 -197.86358 862.23759
|
|
3535.0000 -208.75051 -199.84210 8.90841 2.65487 -199.42571 831.64938
|
|
3540.0000 -209.09132 -201.99038 7.10095 2.57718 -200.92766 753.58545
|
|
3545.0000 -209.69654 -201.84102 7.85552 2.57140 -201.03933 757.01552
|
|
3550.0000 -208.92989 -199.86934 9.06054 2.58288 -200.81751 814.20472
|
|
3555.0000 -207.87710 -199.59945 8.27765 2.64470 -199.62243 831.49234
|
|
3560.0000 -207.64763 -200.06263 7.58500 2.65815 -199.36233 851.90024
|
|
3565.0000 -210.51442 -199.79313 10.72129 2.63741 -199.76332 833.45327
|
|
3570.0000 -210.54408 -201.67344 8.87064 2.58891 -200.70092 773.15268
|
|
3575.0000 -211.26681 -203.17677 8.09004 2.48620 -202.68654 728.88997
|
|
3580.0000 -209.59805 -202.59559 7.00246 2.50517 -202.31985 769.41034
|
|
3585.0000 -206.59957 -197.84294 8.75662 2.64534 -199.60999 834.97974
|
|
3590.0000 -208.34314 -201.24906 7.09408 2.65894 -199.34706 812.18399
|
|
3595.0000 -209.81098 -201.94597 7.86501 2.53344 -201.77330 715.21430
|
|
3600.0000 -210.58823 -201.56457 9.02366 2.52859 -201.86704 748.20720
|
|
3605.0000 -211.28451 -202.10956 9.17495 2.51153 -202.19681 731.01378
|
|
3610.0000 -209.17146 -200.70188 8.46958 2.55290 -201.39696 766.72708
|
|
3615.0000 -209.35583 -201.35695 7.99888 2.58069 -200.85977 788.03059
|
|
3620.0000 -210.66218 -202.34175 8.32044 2.52513 -201.93381 724.25104
|
|
3625.0000 -210.29567 -201.44527 8.85040 2.50440 -202.33467 720.94476
|
|
3630.0000 -209.80536 -201.50533 8.30003 2.57387 -200.99172 777.28515
|
|
3635.0000 -209.89367 -201.30921 8.58446 2.50225 -202.37625 743.95149
|
|
3640.0000 -208.82577 -199.14040 9.68538 2.59344 -200.61338 781.22752
|
|
3645.0000 -209.05847 -201.24677 7.81169 2.63925 -199.72771 831.03019
|
|
3650.0000 -211.30345 -202.30935 8.99410 2.53773 -201.69037 764.79680
|
|
3655.0000 -210.51740 -200.90915 9.60825 2.55978 -201.26406 761.46891
|
|
3660.0000 -207.93233 -198.99786 8.93447 2.63498 -199.81037 805.47807
|
|
3665.0000 -207.43269 -200.23577 7.19692 2.62266 -200.04853 781.38992
|
|
3670.0000 -208.52420 -201.14935 7.37485 2.59241 -200.63324 793.37858
|
|
3675.0000 -209.56532 -201.39101 8.17431 2.56519 -201.15947 765.06661
|
|
3680.0000 -210.93344 -201.96026 8.97318 2.52973 -201.84500 745.97648
|
|
3685.0000 -208.36306 -200.50148 7.86158 2.57572 -200.95581 787.52456
|
|
3690.0000 -209.55880 -201.43600 8.12280 2.57537 -200.96269 776.23792
|
|
3695.0000 -210.82149 -201.43194 9.38955 2.57479 -200.97388 751.86286
|
|
3700.0000 -209.82150 -201.91703 7.90447 2.57710 -200.92922 776.78014
|
|
3705.0000 -208.77491 -200.59388 8.18103 2.55057 -201.44211 742.08516
|
|
3710.0000 -208.77685 -199.54374 9.23311 2.60857 -200.32076 791.80185
|
|
3715.0000 -207.32678 -198.60409 8.72269 2.66435 -199.24249 857.86463
|
|
3720.0000 -210.26604 -200.12894 10.13710 2.64265 -199.66203 830.09709
|
|
3725.0000 -209.21721 -200.54195 8.67526 2.59598 -200.56414 764.04347
|
|
3730.0000 -209.41698 -200.29624 9.12074 2.59739 -200.53701 785.50086
|
|
3735.0000 -208.83542 -200.11011 8.72531 2.63739 -199.76377 820.62525
|
|
3740.0000 -208.62174 -199.46990 9.15184 2.68669 -198.81053 831.46431
|
|
3745.0000 -209.43185 -201.87078 7.56107 2.61332 -200.22902 811.24150
|
|
3750.0000 -207.99726 -199.39683 8.60043 2.59709 -200.54273 776.13602
|
|
FREEZING PROCESS: loop number 16 T-loop= 756.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 756.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.04423 1.67477 3.03927
|
|
force_rgl> df(natom) -1.40360 -1.06733 -2.83564
|
|
3755.0000 -209.44075 -199.55903 9.88171 2.63229 -199.86236 815.62038
|
|
3760.0000 -211.32539 -202.20257 9.12282 2.57041 -201.05849 789.75719
|
|
3765.0000 -209.35928 -201.16725 8.19202 2.52569 -201.92307 761.59760
|
|
3770.0000 -210.42847 -201.80038 8.62808 2.52836 -201.87146 739.96206
|
|
3775.0000 -211.71186 -204.10107 7.61079 2.48705 -202.67011 717.28491
|
|
3780.0000 -211.50525 -202.88054 8.62471 2.41865 -203.99239 681.54718
|
|
3785.0000 -211.59673 -202.83737 8.75936 2.51030 -202.22062 748.54532
|
|
3790.0000 -209.60377 -201.87643 7.72735 2.48525 -202.70496 718.42710
|
|
3795.0000 -209.72178 -201.19395 8.52783 2.58049 -200.86370 792.77083
|
|
3800.0000 -210.65791 -202.72491 7.93300 2.52384 -201.95876 736.09538
|
|
3805.0000 -211.99609 -203.91406 8.08203 2.44244 -203.53241 700.24516
|
|
3810.0000 -210.90846 -201.98921 8.91925 2.46709 -203.05592 721.64016
|
|
3815.0000 -208.68978 -200.63136 8.05842 2.54373 -201.57441 747.79521
|
|
3820.0000 -209.61043 -201.76361 7.84682 2.54093 -201.62844 752.48799
|
|
3825.0000 -207.83605 -200.25974 7.57631 2.58187 -200.83696 759.99189
|
|
3830.0000 -207.13839 -198.64984 8.48855 2.66533 -199.22350 824.94263
|
|
3835.0000 -209.45456 -201.83857 7.61600 2.60957 -200.30152 781.84647
|
|
3840.0000 -211.68520 -203.29188 8.39332 2.48229 -202.76218 707.92183
|
|
3845.0000 -210.80702 -203.19462 7.61240 2.47252 -202.95093 741.64625
|
|
3850.0000 -209.84968 -200.79534 9.05434 2.49247 -202.56523 732.48014
|
|
3855.0000 -210.62203 -202.30556 8.31647 2.57600 -200.95050 760.43108
|
|
3860.0000 -209.92143 -202.07095 7.85048 2.51576 -202.11509 733.80191
|
|
3865.0000 -210.41596 -202.73604 7.67991 2.51527 -202.12457 753.03239
|
|
3870.0000 -210.13232 -201.82485 8.30747 2.47940 -202.81805 747.53429
|
|
3875.0000 -210.48777 -202.24756 8.24021 2.50103 -202.39989 732.22133
|
|
3880.0000 -211.09231 -204.10300 6.98930 2.45486 -203.29235 697.15505
|
|
3885.0000 -210.46972 -200.83161 9.63812 2.51466 -202.13639 740.13580
|
|
3890.0000 -209.56475 -202.64683 6.91792 2.50195 -202.38200 714.65349
|
|
3895.0000 -210.69382 -201.66132 9.03250 2.51155 -202.19650 733.27010
|
|
3900.0000 -209.59175 -202.11867 7.47308 2.51465 -202.13652 723.78357
|
|
3905.0000 -208.30446 -199.76951 8.53494 2.56511 -201.16107 776.04314
|
|
3910.0000 -208.69682 -200.72546 7.97136 2.56421 -201.17836 773.85823
|
|
3915.0000 -209.31680 -200.51984 8.79696 2.56673 -201.12975 774.04069
|
|
3920.0000 -209.49953 -200.79165 8.70788 2.64238 -199.66723 814.53490
|
|
3925.0000 -211.02333 -202.38202 8.64131 2.54285 -201.59142 756.66435
|
|
3930.0000 -211.05703 -203.03374 8.02330 2.46453 -203.10536 689.75494
|
|
3935.0000 -211.02575 -203.45258 7.57317 2.46269 -203.14091 702.27252
|
|
3940.0000 -210.54443 -202.42627 8.11816 2.47375 -202.92727 734.19088
|
|
3945.0000 -211.02372 -203.43937 7.58435 2.43040 -203.76518 700.84358
|
|
3950.0000 -211.58066 -204.52499 7.05567 2.42197 -203.92826 684.78452
|
|
3955.0000 -209.58136 -202.03040 7.55096 2.42179 -203.93166 678.42913
|
|
3960.0000 -210.13535 -201.79544 8.33991 2.56284 -201.20482 779.38890
|
|
3965.0000 -210.81026 -202.50689 8.30337 2.46127 -203.16854 713.94085
|
|
3970.0000 -209.89439 -202.57873 7.31566 2.52876 -201.86377 764.24145
|
|
3975.0000 -210.91519 -203.78115 7.13404 2.46175 -203.15918 684.05129
|
|
3980.0000 -210.28841 -202.39873 7.88968 2.47086 -202.98309 695.53175
|
|
3985.0000 -210.28780 -202.35584 7.93196 2.49938 -202.43170 713.12672
|
|
3990.0000 -210.36617 -201.12454 9.24163 2.53808 -201.68362 766.23392
|
|
3995.0000 -210.45293 -202.71422 7.73871 2.54746 -201.50213 767.56860
|
|
4000.0000 -211.16146 -202.77269 8.38876 2.48222 -202.76353 723.64341
|
|
FREEZING PROCESS: loop number 17 T-loop= 731.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 731.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.47988 1.98718 -0.29320
|
|
force_rgl> df(natom) 0.04642 1.79539 -0.06875
|
|
4005.0000 -210.11421 -203.83356 6.28065 2.42017 -203.96304 679.73966
|
|
4010.0000 -210.78736 -204.39491 6.39245 2.41117 -204.13700 681.33162
|
|
4015.0000 -211.75803 -202.73208 9.02595 2.41332 -204.09552 691.06073
|
|
4020.0000 -210.92688 -203.20470 7.72217 2.41466 -204.06953 681.12195
|
|
4025.0000 -210.72682 -201.45305 9.27378 2.48024 -202.80178 727.93131
|
|
4030.0000 -210.46874 -200.55387 9.91488 2.55674 -201.32282 759.73657
|
|
4035.0000 -208.37193 -199.56702 8.80491 2.58196 -200.83524 774.05701
|
|
4040.0000 -209.87631 -201.75534 8.12098 2.64055 -199.70266 813.96884
|
|
4045.0000 -209.28085 -201.59915 7.68171 2.52094 -202.01499 712.24583
|
|
4050.0000 -210.60251 -203.31396 7.28855 2.47945 -202.81696 705.95642
|
|
4055.0000 -210.92846 -202.87219 8.05628 2.44151 -203.55051 694.36999
|
|
4060.0000 -210.92532 -203.37777 7.54755 2.47684 -202.86742 712.11600
|
|
4065.0000 -211.86149 -204.17338 7.68811 2.41009 -204.15790 696.29818
|
|
4070.0000 -210.93683 -202.17589 8.76094 2.46309 -203.13320 713.34621
|
|
4075.0000 -212.14159 -203.37934 8.76225 2.46902 -203.01866 697.79921
|
|
4080.0000 -211.70120 -204.73716 6.96403 2.39906 -204.37119 685.49175
|
|
4085.0000 -211.40252 -203.17001 8.23251 2.41657 -204.03269 689.81805
|
|
4090.0000 -209.79586 -202.23638 7.55948 2.50007 -202.41843 721.37337
|
|
4095.0000 -209.55797 -201.83396 7.72401 2.52519 -201.93277 760.39369
|
|
4100.0000 -211.42286 -203.13344 8.28942 2.51330 -202.16267 738.81609
|
|
4105.0000 -210.06272 -202.23613 7.82659 2.51380 -202.15297 724.06393
|
|
4110.0000 -210.27310 -202.56842 7.70467 2.46161 -203.16198 696.40930
|
|
4115.0000 -210.82932 -203.18699 7.64233 2.47321 -202.93760 734.31351
|
|
4120.0000 -209.98712 -202.30438 7.68273 2.50425 -202.33753 730.15528
|
|
4125.0000 -210.43688 -201.93070 8.50618 2.49032 -202.60686 687.46938
|
|
4130.0000 -210.39508 -202.57943 7.81565 2.48547 -202.70065 703.54421
|
|
4135.0000 -210.87362 -202.64382 8.22980 2.50871 -202.25135 731.03642
|
|
4140.0000 -211.76987 -204.20452 7.56535 2.48629 -202.68474 721.31375
|
|
4145.0000 -211.36956 -202.41520 8.95437 2.44718 -203.44091 707.41459
|
|
4150.0000 -209.42078 -201.29369 8.12709 2.54953 -201.46217 758.97423
|
|
4155.0000 -210.37444 -201.93708 8.43736 2.52724 -201.89307 731.09206
|
|
4160.0000 -211.62757 -203.32619 8.30139 2.50200 -202.38096 722.66932
|
|
4165.0000 -212.21378 -204.60181 7.61197 2.47746 -202.85538 727.12042
|
|
4170.0000 -211.70456 -204.16490 7.53966 2.43362 -203.70302 697.40660
|
|
4175.0000 -211.21266 -202.37181 8.84085 2.44395 -203.50336 721.57447
|
|
4180.0000 -211.86783 -204.01430 7.85354 2.43594 -203.65808 696.32715
|
|
4185.0000 -209.40416 -201.93938 7.46478 2.47403 -202.92174 700.02190
|
|
4190.0000 -210.51584 -203.18796 7.32788 2.45949 -203.20280 676.84290
|
|
4195.0000 -210.98076 -202.84869 8.13207 2.46737 -203.05052 685.27824
|
|
4200.0000 -211.39758 -202.91168 8.48590 2.45160 -203.35538 698.00595
|
|
4205.0000 -209.93763 -201.43323 8.50440 2.54670 -201.51682 772.15263
|
|
4210.0000 -209.64882 -200.52596 9.12286 2.56448 -201.17310 777.52270
|
|
4215.0000 -210.89797 -201.90192 8.99605 2.55323 -201.39069 773.51957
|
|
4220.0000 -210.39192 -202.04487 8.34705 2.51540 -202.12197 747.86639
|
|
4225.0000 -210.84622 -201.59165 9.25457 2.54117 -201.62383 746.57305
|
|
4230.0000 -211.16691 -200.71822 10.44870 2.53291 -201.78352 753.88284
|
|
4235.0000 -211.69974 -203.67428 8.02546 2.50902 -202.24535 727.83057
|
|
4240.0000 -210.59768 -203.07116 7.52652 2.45279 -203.33235 693.14919
|
|
4245.0000 -211.53170 -203.95476 7.57695 2.44090 -203.56216 680.60239
|
|
4250.0000 -212.27782 -203.87596 8.40187 2.41102 -204.13991 679.11347
|
|
FREEZING PROCESS: loop number 18 T-loop= 706.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 706.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.46818 0.32743 -2.53316
|
|
force_rgl> df(natom) -0.17638 -1.31616 1.39025
|
|
4255.0000 -209.92829 -201.78911 8.13918 2.45159 -203.35567 702.41029
|
|
4260.0000 -210.68695 -202.75449 7.93246 2.55573 -201.34229 783.15428
|
|
4265.0000 -211.49977 -204.95384 6.54593 2.45187 -203.35011 714.17627
|
|
4270.0000 -211.88736 -204.59048 7.29688 2.35978 -205.13041 628.35751
|
|
4275.0000 -210.99615 -202.67266 8.32349 2.43091 -203.75539 678.82285
|
|
4280.0000 -211.53791 -203.87120 7.66672 2.46718 -203.05423 694.37952
|
|
4285.0000 -211.55910 -203.77404 7.78506 2.43510 -203.67435 683.47497
|
|
4290.0000 -211.20117 -203.63925 7.56192 2.42195 -203.92867 688.84185
|
|
4295.0000 -211.42702 -203.44655 7.98047 2.46024 -203.18839 718.34015
|
|
4300.0000 -211.66577 -204.31566 7.35011 2.44227 -203.53572 700.25657
|
|
4305.0000 -211.86200 -204.18801 7.67399 2.41823 -204.00055 682.85523
|
|
4310.0000 -212.41408 -204.96398 7.45010 2.37772 -204.78367 661.76854
|
|
4315.0000 -211.67409 -203.39358 8.28051 2.42666 -203.83757 693.24643
|
|
4320.0000 -210.70416 -202.24448 8.45968 2.45147 -203.35793 700.17694
|
|
4325.0000 -210.61735 -202.30065 8.31670 2.54787 -201.49433 771.03571
|
|
4330.0000 -210.76592 -203.58129 7.18463 2.45758 -203.23987 705.35320
|
|
4335.0000 -210.97368 -203.47773 7.49595 2.43158 -203.74238 692.08773
|
|
4340.0000 -211.70784 -204.31537 7.39247 2.42604 -203.84956 692.45822
|
|
4345.0000 -211.56731 -203.96013 7.60717 2.42893 -203.79366 699.68251
|
|
4350.0000 -209.64655 -203.53457 6.11199 2.43145 -203.74495 689.73289
|
|
4355.0000 -210.29176 -202.45836 7.83340 2.45871 -203.21803 678.77397
|
|
4360.0000 -210.76976 -202.26160 8.50816 2.48536 -202.70273 723.47522
|
|
4365.0000 -210.83289 -203.53073 7.30216 2.45390 -203.31091 684.55794
|
|
4370.0000 -208.80001 -201.86794 6.93207 2.47904 -202.82494 691.09524
|
|
4375.0000 -210.37263 -203.12009 7.25253 2.48765 -202.65846 702.79769
|
|
4380.0000 -210.57096 -202.31752 8.25343 2.44489 -203.48507 693.82855
|
|
4385.0000 -210.42515 -202.90919 7.51596 2.47257 -202.95006 703.08660
|
|
4390.0000 -210.03430 -202.22875 7.80555 2.48032 -202.80009 730.47457
|
|
4395.0000 -209.63314 -201.88920 7.74394 2.54149 -201.61768 750.67846
|
|
4400.0000 -209.51303 -201.30981 8.20322 2.54063 -201.63427 758.38809
|
|
4405.0000 -212.60688 -204.17005 8.43683 2.47798 -202.84543 724.81750
|
|
4410.0000 -211.49512 -204.34421 7.15091 2.44177 -203.54545 687.83690
|
|
4415.0000 -211.29334 -204.16131 7.13203 2.39882 -204.37575 658.08018
|
|
4420.0000 -210.76522 -202.82193 7.94329 2.46938 -203.01169 701.07738
|
|
4425.0000 -208.79159 -200.75153 8.04006 2.58044 -200.86466 786.23819
|
|
4430.0000 -209.63491 -202.21338 7.42153 2.54992 -201.45475 756.89162
|
|
4435.0000 -212.66694 -204.91191 7.75503 2.41709 -204.02246 692.66503
|
|
4440.0000 -212.25394 -203.73368 8.52026 2.38308 -204.67997 665.15932
|
|
4445.0000 -212.11464 -204.71472 7.39991 2.44272 -203.52715 716.97106
|
|
4450.0000 -210.80133 -203.01456 7.78677 2.44515 -203.48010 708.66968
|
|
4455.0000 -209.35834 -202.39053 6.96780 2.47514 -202.90035 702.05618
|
|
4460.0000 -209.01669 -201.41281 7.60388 2.48086 -202.78967 697.09032
|
|
4465.0000 -211.56937 -202.13063 9.43873 2.57877 -200.89685 775.73723
|
|
4470.0000 -210.38579 -203.39740 6.98838 2.50548 -202.31375 750.78738
|
|
4475.0000 -210.77081 -202.01931 8.75150 2.49114 -202.59108 709.68392
|
|
4480.0000 -210.28704 -202.98693 7.30012 2.47426 -202.91732 721.85364
|
|
4485.0000 -209.31781 -200.10835 9.20946 2.55421 -201.37168 754.55718
|
|
4490.0000 -212.18783 -204.71410 7.47373 2.48392 -202.73052 746.55095
|
|
4495.0000 -211.59723 -204.17083 7.42640 2.39858 -204.38040 674.76733
|
|
4500.0000 -210.30845 -202.21994 8.08851 2.45738 -203.24358 710.76864
|
|
FREEZING PROCESS: loop number 19 T-loop= 681.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 681.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.13511 0.82572 1.06389
|
|
force_rgl> df(natom) 0.98636 0.46874 2.44553
|
|
4505.0000 -211.00241 -200.72958 10.27283 2.49255 -202.56374 740.46473
|
|
4510.0000 -210.93623 -202.63847 8.29776 2.57596 -200.95123 797.78884
|
|
4515.0000 -210.65507 -202.53584 8.11923 2.49892 -202.44064 746.80966
|
|
4520.0000 -211.19988 -203.14812 8.05176 2.48755 -202.66049 727.75634
|
|
4525.0000 -210.34383 -203.18959 7.15425 2.44453 -203.49201 691.50997
|
|
4530.0000 -210.08678 -203.06323 7.02355 2.46121 -203.16966 688.79825
|
|
4535.0000 -212.81923 -205.27819 7.54105 2.39691 -204.41266 663.43544
|
|
4540.0000 -212.67126 -204.59508 8.07618 2.37272 -204.88033 653.22656
|
|
4545.0000 -211.15874 -204.54216 6.61658 2.42507 -203.86830 690.49273
|
|
4550.0000 -210.40631 -201.63873 8.76758 2.45395 -203.31006 689.86124
|
|
4555.0000 -208.60573 -201.32388 7.28185 2.52906 -201.85784 746.27120
|
|
4560.0000 -210.81988 -202.58494 8.23495 2.54262 -201.59580 753.39215
|
|
4565.0000 -210.68507 -203.14796 7.53711 2.43275 -203.71981 718.40582
|
|
4570.0000 -209.93302 -201.89872 8.03430 2.46851 -203.02841 696.17891
|
|
4575.0000 -209.71568 -202.04268 7.67300 2.51912 -202.05011 765.26104
|
|
4580.0000 -212.04130 -204.39296 7.64834 2.45731 -203.24499 697.90968
|
|
4585.0000 -210.79483 -203.93416 6.86067 2.39905 -204.37122 678.51658
|
|
4590.0000 -211.08559 -204.21613 6.86946 2.43188 -203.73654 679.23302
|
|
4595.0000 -210.85401 -202.70827 8.14575 2.43924 -203.59438 686.75478
|
|
4600.0000 -211.59149 -203.78397 7.80751 2.48260 -202.75605 712.30699
|
|
4605.0000 -211.35450 -203.22528 8.12922 2.43010 -203.77096 669.26886
|
|
4610.0000 -211.68698 -204.08539 7.60158 2.43444 -203.68717 708.06591
|
|
4615.0000 -211.42533 -204.71089 6.71444 2.37827 -204.77295 650.07509
|
|
4620.0000 -211.60097 -203.60403 7.99694 2.38048 -204.73035 646.84527
|
|
4625.0000 -211.17966 -204.51619 6.66347 2.40034 -204.34640 669.80583
|
|
4630.0000 -212.85842 -205.55520 7.30321 2.32620 -205.77973 614.04474
|
|
4635.0000 -213.08654 -206.38764 6.69890 2.32757 -205.75325 618.88121
|
|
4640.0000 -212.02954 -204.56932 7.46022 2.35450 -205.23259 650.78653
|
|
4645.0000 -211.43465 -203.61700 7.81765 2.44069 -203.56630 684.57315
|
|
4650.0000 -212.48518 -205.52237 6.96281 2.36240 -205.07991 629.46373
|
|
4655.0000 -212.66331 -204.99409 7.66922 2.34442 -205.42735 628.20103
|
|
4660.0000 -212.21604 -205.15971 7.05633 2.35731 -205.17813 637.27700
|
|
4665.0000 -213.09478 -205.50986 7.58492 2.35788 -205.16718 637.88646
|
|
4670.0000 -212.32286 -205.53996 6.78289 2.32175 -205.86561 630.29590
|
|
4675.0000 -211.66841 -204.04677 7.62164 2.38565 -204.63027 659.90871
|
|
4680.0000 -210.70804 -202.23564 8.47239 2.47093 -202.98170 710.45504
|
|
4685.0000 -211.30294 -203.60708 7.69586 2.43206 -203.73318 687.94480
|
|
4690.0000 -210.78016 -202.92703 7.85313 2.43091 -203.75535 699.87833
|
|
4695.0000 -209.38568 -202.59404 6.79164 2.51710 -202.08908 740.00952
|
|
4700.0000 -211.16184 -202.92390 8.23794 2.45155 -203.35645 685.32183
|
|
4705.0000 -211.83846 -204.31989 7.51857 2.45249 -203.33813 704.67472
|
|
4710.0000 -212.55988 -204.42549 8.13439 2.37842 -204.77004 651.87482
|
|
4715.0000 -211.99448 -204.74890 7.24558 2.42496 -203.87035 687.31852
|
|
4720.0000 -213.61620 -206.89721 6.71898 2.35155 -205.28954 633.56818
|
|
4725.0000 -211.45216 -204.14451 7.30765 2.31426 -206.01052 616.78792
|
|
4730.0000 -210.95575 -202.64686 8.30889 2.43004 -203.77225 678.28521
|
|
4735.0000 -211.26110 -203.52375 7.73735 2.44920 -203.40184 695.35316
|
|
4740.0000 -210.15933 -202.63008 7.52925 2.44240 -203.53317 678.51257
|
|
4745.0000 -210.87924 -201.88447 8.99477 2.52096 -202.01452 753.70814
|
|
4750.0000 -212.76905 -204.19513 8.57391 2.45212 -203.34542 713.05852
|
|
FREEZING PROCESS: loop number 20 T-loop= 656.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 656.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.83234 -3.72826 -3.65788
|
|
force_rgl> df(natom) -0.52676 -3.23552 -0.71629
|
|
4755.0000 -212.30387 -205.02180 7.28206 2.36854 -204.96120 681.43717
|
|
4760.0000 -212.67363 -206.49406 6.17957 2.33189 -205.66964 623.83471
|
|
4765.0000 -212.85725 -205.45539 7.40186 2.33050 -205.69652 599.67075
|
|
4770.0000 -212.22685 -205.07527 7.15158 2.37900 -204.75896 665.20873
|
|
4775.0000 -210.60315 -204.19208 6.41107 2.41152 -204.13030 688.68062
|
|
4780.0000 -212.59010 -204.95424 7.63586 2.34519 -205.41257 625.38625
|
|
4785.0000 -213.29701 -207.37618 5.92083 2.27365 -206.79559 585.56158
|
|
4790.0000 -213.03056 -206.16145 6.86911 2.27244 -206.81901 567.14307
|
|
4795.0000 -212.44128 -205.31207 7.12921 2.29796 -206.32550 600.83386
|
|
4800.0000 -212.45284 -204.88977 7.56306 2.37261 -204.88251 667.90742
|
|
4805.0000 -211.93021 -204.69108 7.23913 2.38097 -204.72081 646.09968
|
|
4810.0000 -211.38627 -204.63150 6.75476 2.36249 -205.07817 638.91604
|
|
4815.0000 -212.22073 -205.79237 6.42836 2.34656 -205.38597 635.30392
|
|
4820.0000 -213.92890 -206.77997 7.14893 2.32017 -205.89620 631.04853
|
|
4825.0000 -213.54359 -207.63078 5.91280 2.27138 -206.83944 614.78291
|
|
4830.0000 -211.38890 -204.56105 6.82785 2.25831 -207.09217 587.79189
|
|
4835.0000 -212.97427 -205.52110 7.45317 2.36830 -204.96574 655.34658
|
|
4840.0000 -211.41889 -204.73661 6.68228 2.38311 -204.67952 677.22169
|
|
4845.0000 -212.06312 -203.85514 8.20798 2.39976 -204.35754 680.88615
|
|
4850.0000 -211.42568 -204.85936 6.56632 2.38625 -204.61866 677.76480
|
|
4855.0000 -212.93435 -204.91578 8.01857 2.38554 -204.63247 683.28102
|
|
4860.0000 -211.86722 -204.48135 7.38588 2.38454 -204.65179 675.62718
|
|
4865.0000 -212.17619 -204.41894 7.75725 2.35681 -205.18798 647.35127
|
|
4870.0000 -211.23367 -204.63568 6.59799 2.39800 -204.39151 672.25337
|
|
4875.0000 -212.43312 -205.05434 7.37878 2.37981 -204.74332 672.00827
|
|
4880.0000 -211.71752 -205.22139 6.49613 2.36618 -205.00684 657.86333
|
|
4885.0000 -212.13108 -203.80241 8.32866 2.41900 -203.98564 690.30744
|
|
4890.0000 -212.71548 -204.95759 7.75789 2.37176 -204.89881 668.80577
|
|
4895.0000 -212.60124 -205.94785 6.65339 2.34845 -205.34950 636.36524
|
|
4900.0000 -212.27482 -205.05138 7.22344 2.32233 -205.85440 608.93905
|
|
4905.0000 -212.07175 -205.41987 6.65188 2.34371 -205.44105 607.37439
|
|
4910.0000 -212.60891 -204.45826 8.15065 2.38467 -204.64921 656.64120
|
|
4915.0000 -211.40380 -204.09774 7.30606 2.40032 -204.34681 655.23349
|
|
4920.0000 -210.15278 -202.85728 7.29550 2.45788 -203.23401 683.46854
|
|
4925.0000 -212.61669 -205.92029 6.69640 2.38376 -204.66687 651.50883
|
|
4930.0000 -212.95645 -205.23570 7.72075 2.32350 -205.83192 612.11481
|
|
4935.0000 -211.27473 -204.37688 6.89785 2.42454 -203.87857 679.84422
|
|
4940.0000 -211.29286 -204.66319 6.62967 2.36764 -204.97855 609.89988
|
|
4945.0000 -211.55108 -203.60363 7.94745 2.41573 -204.04893 670.32124
|
|
4950.0000 -211.23558 -203.81549 7.42009 2.41098 -204.14062 661.04949
|
|
4955.0000 -212.15618 -205.56679 6.58940 2.39140 -204.51927 675.54638
|
|
4960.0000 -212.55483 -205.57241 6.98242 2.33072 -205.69229 602.84325
|
|
4965.0000 -212.07558 -204.60748 7.46809 2.38012 -204.73721 670.05295
|
|
4970.0000 -212.12596 -204.29851 7.82745 2.41067 -204.14661 689.65454
|
|
4975.0000 -212.17835 -206.10859 6.06976 2.37894 -204.76008 653.32461
|
|
4980.0000 -212.06691 -205.55911 6.50780 2.34807 -205.35683 635.37622
|
|
4985.0000 -211.36128 -204.04176 7.31952 2.40311 -204.29288 681.88847
|
|
4990.0000 -210.60974 -202.60515 8.00459 2.45434 -203.30241 695.89528
|
|
4995.0000 -211.92065 -204.46270 7.45795 2.40404 -204.27482 675.77760
|
|
5000.0000 -212.01451 -204.92933 7.08518 2.37664 -204.80453 655.17748
|
|
FREEZING PROCESS: loop number 21 T-loop= 631.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 631.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.95833 1.33167 1.41658
|
|
force_rgl> df(natom) -0.71261 3.13672 -2.64520
|
|
5005.0000 -211.49683 -205.07300 6.42383 2.35123 -205.29578 625.69741
|
|
5010.0000 -212.37659 -204.41569 7.96090 2.39393 -204.47021 674.52005
|
|
5015.0000 -212.67559 -205.10410 7.57149 2.38975 -204.55113 676.56762
|
|
5020.0000 -211.75689 -205.83708 5.91981 2.35036 -205.31250 636.83992
|
|
5025.0000 -210.81554 -204.78316 6.03237 2.34822 -205.35404 625.24373
|
|
5030.0000 -211.45467 -204.65153 6.80314 2.37496 -204.83711 647.68158
|
|
5035.0000 -210.30569 -203.17251 7.13318 2.38578 -204.62787 631.38367
|
|
5040.0000 -211.83639 -203.99651 7.83988 2.44554 -203.47259 668.46174
|
|
5045.0000 -211.38974 -204.60101 6.78874 2.37767 -204.78460 651.87258
|
|
5050.0000 -211.00131 -204.21827 6.78304 2.38564 -204.63062 655.30114
|
|
5055.0000 -211.18453 -205.84303 5.34150 2.31902 -205.91848 614.25324
|
|
5060.0000 -211.06426 -204.24264 6.82161 2.34668 -205.38372 634.16237
|
|
5065.0000 -210.45333 -203.23751 7.21582 2.40102 -204.33317 679.06720
|
|
5070.0000 -211.64707 -204.58893 7.05814 2.41076 -204.14495 687.01627
|
|
5075.0000 -212.86941 -206.15913 6.71028 2.34959 -205.32754 656.40334
|
|
5080.0000 -212.74789 -206.14970 6.59819 2.31809 -205.93645 623.54787
|
|
5085.0000 -213.15693 -206.74479 6.41214 2.28476 -206.58079 618.79110
|
|
5090.0000 -212.92403 -206.85363 6.07040 2.27697 -206.73132 613.25663
|
|
5095.0000 -212.46060 -205.56502 6.89558 2.35614 -205.20083 648.13380
|
|
5100.0000 -212.10157 -204.68620 7.41537 2.34210 -205.47221 625.66962
|
|
5105.0000 -212.65444 -204.86455 7.78989 2.40935 -204.17211 679.11887
|
|
5110.0000 -212.59486 -204.38647 8.20839 2.38912 -204.56335 665.51844
|
|
5115.0000 -211.45249 -203.93926 7.51323 2.40115 -204.33062 647.69834
|
|
5120.0000 -213.23974 -206.13605 7.10368 2.37702 -204.79714 660.20555
|
|
5125.0000 -213.20465 -206.56211 6.64254 2.28723 -206.53296 599.82162
|
|
5130.0000 -213.04954 -207.18726 5.86229 2.27739 -206.72318 583.46781
|
|
5135.0000 -212.69225 -206.63317 6.05909 2.28093 -206.65485 594.44753
|
|
5140.0000 -213.85714 -206.39797 7.45916 2.29811 -206.32266 627.07397
|
|
5145.0000 -213.41682 -207.22000 6.19682 2.28043 -206.66440 608.97771
|
|
5150.0000 -212.59823 -206.77083 5.82741 2.26392 -206.98368 571.49886
|
|
5155.0000 -213.37171 -206.48270 6.88902 2.28066 -206.66010 610.81064
|
|
5160.0000 -213.44832 -205.40060 8.04771 2.32521 -205.79878 657.13363
|
|
5165.0000 -212.95887 -206.28737 6.67150 2.29746 -206.33520 599.95109
|
|
5170.0000 -212.99367 -206.50287 6.49080 2.28327 -206.60963 601.31321
|
|
5175.0000 -212.31727 -205.86247 6.45480 2.29402 -206.40172 584.68203
|
|
5180.0000 -212.91786 -205.73180 7.18607 2.31686 -205.96019 621.97390
|
|
5185.0000 -213.84324 -205.73058 8.11265 2.33472 -205.61487 640.98148
|
|
5190.0000 -212.26390 -205.17266 7.09124 2.35024 -205.31492 639.01309
|
|
5195.0000 -211.97007 -205.25495 6.71512 2.33787 -205.55405 628.38939
|
|
5200.0000 -212.68806 -206.35668 6.33138 2.35194 -205.28208 645.34903
|
|
5205.0000 -212.88811 -206.59601 6.29210 2.29323 -206.41701 625.97472
|
|
5210.0000 -211.73572 -206.18637 5.54935 2.29841 -206.31687 611.94020
|
|
5215.0000 -213.39543 -205.88139 7.51404 2.26078 -207.04442 586.32138
|
|
5220.0000 -212.15325 -205.40287 6.75039 2.31786 -205.94085 645.02561
|
|
5225.0000 -213.41401 -206.33981 7.07420 2.32227 -205.85564 626.01849
|
|
5230.0000 -212.30819 -204.83919 7.46900 2.33393 -205.63015 614.69115
|
|
5235.0000 -213.37458 -206.67533 6.69925 2.32258 -205.84966 626.09297
|
|
5240.0000 -214.61645 -207.99488 6.62157 2.23953 -207.45512 552.69048
|
|
5245.0000 -212.63824 -206.62823 6.01001 2.26190 -207.02279 580.35000
|
|
5250.0000 -212.74506 -205.29683 7.44823 2.31821 -205.93406 613.65990
|
|
FREEZING PROCESS: loop number 22 T-loop= 606.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 606.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.99675 -1.90584 0.99175
|
|
force_rgl> df(natom) -3.35661 2.97133 -0.13883
|
|
5255.0000 -212.18148 -206.87341 5.30808 2.31272 -206.04034 601.57069
|
|
5260.0000 -213.25692 -206.88135 6.37557 2.28008 -206.67128 578.46090
|
|
5265.0000 -213.47705 -207.05898 6.41807 2.24968 -207.25897 550.35319
|
|
5270.0000 -212.69781 -206.38809 6.30972 2.28061 -206.66092 592.15002
|
|
5275.0000 -213.14376 -206.89333 6.25043 2.27798 -206.71192 575.63746
|
|
5280.0000 -212.80333 -207.11089 5.69244 2.27728 -206.72547 575.07030
|
|
5285.0000 -213.60334 -206.52133 7.08201 2.26538 -206.95538 571.16351
|
|
5290.0000 -212.71956 -205.93551 6.78405 2.30764 -206.13854 633.87558
|
|
5295.0000 -213.85722 -207.55140 6.30582 2.28553 -206.56581 631.42016
|
|
5300.0000 -214.77708 -208.24440 6.53269 2.21049 -208.01647 600.71588
|
|
5305.0000 -214.54609 -208.24802 6.29807 2.18944 -208.42357 589.61167
|
|
5310.0000 -214.81894 -208.43779 6.38115 2.19084 -208.39644 566.27111
|
|
5315.0000 -215.31807 -209.19192 6.12615 2.21082 -208.01027 602.38836
|
|
5320.0000 -215.15068 -207.40522 7.74546 2.18698 -208.47112 585.69527
|
|
5325.0000 -213.89852 -207.54064 6.35788 2.22078 -207.81760 567.77679
|
|
5330.0000 -213.16841 -206.40219 6.76622 2.23127 -207.61489 574.05405
|
|
5335.0000 -213.06632 -205.60477 7.46155 2.30721 -206.14677 617.76578
|
|
5340.0000 -212.86819 -206.82099 6.04720 2.29061 -206.46771 609.90002
|
|
5345.0000 -214.27488 -207.59433 6.68056 2.25556 -207.14524 600.26172
|
|
5350.0000 -213.85198 -206.59404 7.25794 2.24141 -207.41872 581.58291
|
|
5355.0000 -214.29001 -207.74156 6.54844 2.25022 -207.24855 587.11583
|
|
5360.0000 -212.48724 -206.62958 5.85766 2.23536 -207.53579 571.86406
|
|
5365.0000 -212.12378 -205.79544 6.32834 2.28824 -206.51341 613.89703
|
|
5370.0000 -211.47887 -204.39893 7.07994 2.36952 -204.94209 666.00199
|
|
5375.0000 -212.83159 -205.87264 6.95895 2.35577 -205.20808 641.60536
|
|
5380.0000 -213.50135 -207.70401 5.79734 2.25537 -207.14893 587.34915
|
|
5385.0000 -213.06005 -206.69272 6.36733 2.25288 -207.19711 587.33160
|
|
5390.0000 -212.58431 -206.40234 6.18197 2.28070 -206.65933 595.84367
|
|
5395.0000 -213.77824 -206.98254 6.79569 2.22984 -207.64244 559.04071
|
|
5400.0000 -212.89600 -206.09024 6.80576 2.30840 -206.12383 614.15671
|
|
5405.0000 -211.09095 -203.77030 7.32065 2.35477 -205.22736 647.50560
|
|
5410.0000 -212.31497 -204.11693 8.19805 2.43407 -203.69427 669.39324
|
|
5415.0000 -211.82906 -204.92390 6.90516 2.37928 -204.75346 639.54621
|
|
5420.0000 -212.06469 -205.25602 6.80867 2.35750 -205.17447 617.55933
|
|
5425.0000 -213.06900 -205.95033 7.11867 2.33965 -205.51954 632.22391
|
|
5430.0000 -212.31329 -205.41779 6.89550 2.35048 -205.31024 634.51878
|
|
5435.0000 -212.31240 -204.99641 7.31598 2.37774 -204.78326 643.16042
|
|
5440.0000 -213.16200 -206.35338 6.80862 2.34984 -205.32271 621.70483
|
|
5445.0000 -213.38235 -206.16412 7.21823 2.28337 -206.60765 578.53361
|
|
5450.0000 -212.65832 -206.14520 6.51312 2.31069 -206.07943 608.95386
|
|
5455.0000 -213.82999 -206.73554 7.09446 2.29587 -206.36599 618.47893
|
|
5460.0000 -213.44470 -206.91048 6.53423 2.28979 -206.48346 600.38619
|
|
5465.0000 -213.68105 -207.06234 6.61871 2.28054 -206.66241 588.99936
|
|
5470.0000 -212.32252 -206.02409 6.29843 2.27563 -206.75725 569.10586
|
|
5475.0000 -213.55412 -206.66473 6.88939 2.30533 -206.18320 607.25326
|
|
5480.0000 -212.63618 -205.21101 7.42517 2.29660 -206.35189 609.60662
|
|
5485.0000 -211.70694 -205.29083 6.41611 2.32427 -205.81689 609.71295
|
|
5490.0000 -211.01476 -203.80509 7.20967 2.39780 -204.39541 662.06410
|
|
5495.0000 -211.71980 -205.16689 6.55291 2.37979 -204.74355 658.20700
|
|
5500.0000 -212.46331 -206.25118 6.21213 2.30422 -206.20450 593.30181
|
|
FREEZING PROCESS: loop number 23 T-loop= 581.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 581.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41467 -2.40761 3.01726
|
|
force_rgl> df(natom) 2.86799 0.81032 2.47335
|
|
5505.0000 -212.60571 -205.03773 7.56798 2.29795 -206.32572 589.59259
|
|
5510.0000 -213.35293 -206.45710 6.89583 2.32446 -205.81333 634.09961
|
|
5515.0000 -213.46833 -207.48089 5.98743 2.25820 -207.09430 576.78292
|
|
5520.0000 -213.54368 -206.68414 6.85953 2.25310 -207.19285 577.08594
|
|
5525.0000 -213.24876 -207.27013 5.97863 2.25459 -207.16402 593.28639
|
|
5530.0000 -213.80730 -207.73942 6.06788 2.22425 -207.75064 595.42454
|
|
5535.0000 -214.96902 -207.41389 7.55513 2.25653 -207.12647 620.83430
|
|
5540.0000 -214.28591 -206.83463 7.45128 2.21008 -208.02455 569.80664
|
|
5545.0000 -213.41389 -206.74198 6.67191 2.29741 -206.33621 606.43230
|
|
5550.0000 -214.23777 -208.33536 5.90241 2.23349 -207.57200 566.74724
|
|
5555.0000 -213.56291 -207.50762 6.05529 2.21764 -207.87829 558.06129
|
|
5560.0000 -214.13726 -207.18424 6.95302 2.25070 -207.23925 575.95280
|
|
5565.0000 -214.39350 -208.27815 6.11535 2.23693 -207.50537 568.99572
|
|
5570.0000 -214.07568 -206.57671 7.49896 2.24443 -207.36046 580.86831
|
|
5575.0000 -214.67629 -207.34304 7.33325 2.25217 -207.21087 631.47420
|
|
5580.0000 -213.13173 -206.67982 6.45191 2.23119 -207.61646 588.11439
|
|
5585.0000 -214.15488 -207.43455 6.72033 2.26251 -207.01088 586.24724
|
|
5590.0000 -213.09391 -206.87648 6.21743 2.26060 -207.04792 588.70346
|
|
5595.0000 -213.65423 -207.16428 6.48995 2.26235 -207.01405 583.34938
|
|
5600.0000 -214.36636 -208.02038 6.34598 2.25173 -207.21934 580.56457
|
|
5605.0000 -214.47102 -208.83194 5.63908 2.20094 -208.20110 540.62698
|
|
5610.0000 -214.68280 -209.48979 5.19301 2.16017 -208.98937 512.00931
|
|
5615.0000 -214.86706 -208.84673 6.02033 2.15118 -209.16313 508.25155
|
|
5620.0000 -213.67198 -207.70438 5.96760 2.19650 -208.28703 526.98180
|
|
5625.0000 -212.85805 -206.25442 6.60363 2.26455 -206.97142 586.74652
|
|
5630.0000 -214.12102 -207.54572 6.57530 2.28490 -206.57812 611.04424
|
|
5635.0000 -214.55233 -208.08694 6.46539 2.22560 -207.72453 576.46903
|
|
5640.0000 -212.93277 -206.90631 6.02646 2.22009 -207.83101 566.67516
|
|
5645.0000 -213.32641 -206.59776 6.72865 2.26642 -206.93538 573.41847
|
|
5650.0000 -213.66570 -206.93547 6.73022 2.29026 -206.47443 593.16923
|
|
5655.0000 -214.01185 -207.75340 6.25845 2.22091 -207.81509 557.24345
|
|
5660.0000 -213.28506 -207.00096 6.28410 2.25413 -207.17283 579.36362
|
|
5665.0000 -214.44354 -207.91330 6.53023 2.25909 -207.07700 583.72353
|
|
5670.0000 -213.73652 -207.38182 6.35469 2.23074 -207.62504 558.82230
|
|
5675.0000 -213.76334 -208.00014 5.76320 2.21792 -207.87301 535.61847
|
|
5680.0000 -213.38994 -206.80056 6.58938 2.27450 -206.77904 579.63980
|
|
5685.0000 -213.50983 -207.38034 6.12949 2.24030 -207.44031 564.85772
|
|
5690.0000 -214.10979 -208.44247 5.66732 2.22394 -207.75645 560.82799
|
|
5695.0000 -213.04593 -207.28718 5.75875 2.22747 -207.68839 567.47938
|
|
5700.0000 -214.31609 -207.03995 7.27614 2.25356 -207.18400 578.60412
|
|
5705.0000 -213.93512 -208.04297 5.89215 2.20655 -208.09280 543.58378
|
|
5710.0000 -214.20513 -207.50766 6.69748 2.22595 -207.71771 574.07964
|
|
5715.0000 -213.51126 -206.94781 6.56344 2.29615 -206.36064 615.35714
|
|
5720.0000 -212.33570 -205.49906 6.83664 2.28672 -206.54284 588.44809
|
|
5725.0000 -212.98472 -207.49697 5.48775 2.26901 -206.88532 590.89464
|
|
5730.0000 -213.77706 -207.96185 5.81521 2.21982 -207.83618 563.55841
|
|
5735.0000 -212.30538 -207.19301 5.11237 2.24368 -207.37496 560.30893
|
|
5740.0000 -213.60250 -207.53960 6.06290 2.24345 -207.37930 541.71339
|
|
5745.0000 -213.29863 -207.77060 5.52803 2.30058 -206.27490 595.17968
|
|
5750.0000 -213.85230 -207.21492 6.63737 2.23443 -207.55380 558.45565
|
|
FREEZING PROCESS: loop number 24 T-loop= 556.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 556.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.61909 -1.87968 0.15166
|
|
force_rgl> df(natom) 1.41536 1.46419 -2.44264
|
|
5755.0000 -212.53126 -206.37881 6.15245 2.28476 -206.58078 592.43449
|
|
5760.0000 -214.45262 -207.46421 6.98841 2.24629 -207.32450 569.50606
|
|
5765.0000 -213.98929 -207.80379 6.18549 2.22205 -207.79316 555.36086
|
|
5770.0000 -214.09862 -207.86743 6.23119 2.23547 -207.53358 570.91264
|
|
5775.0000 -214.95191 -209.14720 5.80471 2.18089 -208.58876 523.40987
|
|
5780.0000 -215.28150 -209.05202 6.22949 2.15824 -209.02665 510.51290
|
|
5785.0000 -214.00784 -208.83328 5.17456 2.18237 -208.56019 531.36834
|
|
5790.0000 -213.54675 -207.40188 6.14487 2.21408 -207.94718 551.19472
|
|
5795.0000 -214.12326 -208.96026 5.16301 2.19611 -208.29450 521.21108
|
|
5800.0000 -213.50202 -207.42644 6.07558 2.19526 -208.31108 527.10344
|
|
5805.0000 -215.07657 -208.73102 6.34555 2.22045 -207.82411 546.58601
|
|
5810.0000 -214.21429 -208.04480 6.16950 2.21037 -208.01882 558.53912
|
|
5815.0000 -214.63290 -208.23716 6.39574 2.18981 -208.41626 561.07785
|
|
5820.0000 -214.49522 -208.80502 5.69020 2.18840 -208.44363 566.46276
|
|
5825.0000 -214.24494 -208.66901 5.57592 2.19249 -208.36451 530.74235
|
|
5830.0000 -213.78280 -207.58541 6.19739 2.19493 -208.31741 520.14966
|
|
5835.0000 -213.58812 -208.18152 5.40661 2.20678 -208.08822 556.61351
|
|
5840.0000 -214.13197 -207.76755 6.36442 2.20353 -208.15120 553.46461
|
|
5845.0000 -213.45672 -207.94612 5.51060 2.22114 -207.81074 569.56373
|
|
5850.0000 -214.41801 -208.67637 5.74164 2.20328 -208.15595 543.05220
|
|
5855.0000 -213.81134 -207.35384 6.45751 2.22603 -207.71607 540.54301
|
|
5860.0000 -213.09749 -205.88996 7.20753 2.26073 -207.04534 572.96409
|
|
5865.0000 -211.57870 -205.92653 5.65217 2.29774 -206.32974 591.84688
|
|
5870.0000 -214.26512 -207.63414 6.63098 2.26750 -206.91450 597.16903
|
|
5875.0000 -214.24719 -208.39919 5.84800 2.23007 -207.63812 561.35921
|
|
5880.0000 -214.96426 -208.98933 5.97492 2.21335 -207.96125 544.56317
|
|
5885.0000 -213.44192 -207.39320 6.04872 2.21541 -207.92151 547.84551
|
|
5890.0000 -214.45982 -207.84635 6.61347 2.23885 -207.46829 593.46364
|
|
5895.0000 -214.07748 -208.24531 5.83217 2.19371 -208.34103 533.10561
|
|
5900.0000 -214.48766 -209.06443 5.42323 2.18865 -208.43874 536.09436
|
|
5905.0000 -214.13599 -207.92653 6.20945 2.21863 -207.85923 556.86690
|
|
5910.0000 -214.28987 -209.18139 5.10848 2.21294 -207.96915 562.52435
|
|
5915.0000 -213.70901 -208.20458 5.50443 2.16413 -208.91286 515.06927
|
|
5920.0000 -213.55510 -207.63748 5.91763 2.24553 -207.33910 574.79636
|
|
5925.0000 -214.39580 -207.36715 7.02865 2.22984 -207.64256 550.70380
|
|
5930.0000 -213.92459 -207.65177 6.27282 2.22470 -207.74176 567.65015
|
|
5935.0000 -212.59649 -206.73211 5.86438 2.21193 -207.98874 558.37380
|
|
5940.0000 -213.53164 -206.82912 6.70252 2.24819 -207.28772 582.61401
|
|
5945.0000 -213.26381 -207.50007 5.76373 2.26731 -206.91805 590.26031
|
|
5950.0000 -214.36133 -208.68491 5.67641 2.22632 -207.71062 559.66085
|
|
5955.0000 -213.99050 -208.24057 5.74993 2.22565 -207.72340 572.24876
|
|
5960.0000 -214.07501 -208.45256 5.62245 2.17746 -208.65505 524.27059
|
|
5965.0000 -214.11292 -207.65958 6.45334 2.21651 -207.90022 576.03353
|
|
5970.0000 -214.03994 -208.42950 5.61044 2.18374 -208.53365 523.39204
|
|
5975.0000 -213.02189 -207.16937 5.85252 2.21237 -207.98015 533.71999
|
|
5980.0000 -212.99518 -206.81970 6.17548 2.26964 -206.87315 592.23570
|
|
5985.0000 -214.21807 -207.27184 6.94623 2.26968 -206.87220 599.69805
|
|
5990.0000 -214.07804 -207.39912 6.67891 2.22612 -207.71431 573.28506
|
|
5995.0000 -214.00562 -208.61788 5.38775 2.22363 -207.76252 570.02322
|
|
6000.0000 -214.87029 -208.56932 6.30097 2.15056 -209.17506 506.46304
|
|
FREEZING PROCESS: loop number 25 T-loop= 531.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 531.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.88993 -0.25055 -3.67979
|
|
force_rgl> df(natom) -0.70422 0.07053 -0.85222
|
|
6005.0000 -214.64243 -208.28619 6.35625 2.21378 -207.95300 558.70024
|
|
6010.0000 -213.74810 -207.70072 6.04738 2.21974 -207.83783 558.14447
|
|
6015.0000 -215.06691 -209.05902 6.00789 2.21258 -207.97612 547.60920
|
|
6020.0000 -214.29735 -208.12269 6.17466 2.18865 -208.43876 536.10462
|
|
6025.0000 -215.44908 -209.89675 5.55233 2.17242 -208.75253 524.08119
|
|
6030.0000 -215.06342 -209.13043 5.93299 2.12835 -209.60452 495.73369
|
|
6035.0000 -214.22043 -208.02423 6.19620 2.18799 -208.45159 519.74385
|
|
6040.0000 -213.81841 -208.17155 5.64686 2.22242 -207.78596 530.52108
|
|
6045.0000 -214.29128 -207.70500 6.58627 2.16523 -208.89147 500.48019
|
|
6050.0000 -213.27256 -206.39687 6.87569 2.27006 -206.86501 599.98841
|
|
6055.0000 -213.82868 -207.41441 6.41427 2.25331 -207.18873 609.58696
|
|
6060.0000 -213.28908 -208.57869 4.71039 2.19305 -208.35377 529.79270
|
|
6065.0000 -212.90641 -207.02930 5.87712 2.22440 -207.74763 553.36767
|
|
6070.0000 -213.02123 -207.11016 5.91107 2.26203 -207.02023 575.08366
|
|
6075.0000 -213.05676 -207.54781 5.50895 2.24251 -207.39746 569.37634
|
|
6080.0000 -214.26424 -207.45177 6.81248 2.23148 -207.61080 568.78385
|
|
6085.0000 -214.36408 -208.18640 6.17768 2.21575 -207.91480 575.79780
|
|
6090.0000 -213.37438 -207.15609 6.21829 2.22481 -207.73973 560.77524
|
|
6095.0000 -212.68920 -207.34265 5.34655 2.26607 -206.94200 576.43171
|
|
6100.0000 -214.61883 -208.56955 6.04928 2.25027 -207.24759 572.74751
|
|
6105.0000 -214.76974 -209.48266 5.28707 2.17013 -208.79682 515.82946
|
|
6110.0000 -213.90208 -208.54150 5.36059 2.15122 -209.16247 497.11616
|
|
6115.0000 -214.13572 -209.23204 4.90368 2.18083 -208.58989 520.30006
|
|
6120.0000 -213.62648 -207.43977 6.18672 2.22829 -207.67241 591.35646
|
|
6125.0000 -215.34298 -209.30293 6.04005 2.20011 -208.21724 543.54985
|
|
6130.0000 -214.58112 -208.76780 5.81333 2.14366 -209.30850 514.10698
|
|
6135.0000 -214.98027 -209.48763 5.49264 2.16229 -208.94838 523.93927
|
|
6140.0000 -214.43518 -208.15699 6.27819 2.19565 -208.30351 535.59690
|
|
6145.0000 -213.98899 -207.93095 6.05804 2.20757 -208.07309 551.92285
|
|
6150.0000 -214.62690 -209.18320 5.44370 2.19485 -208.31895 526.74737
|
|
6155.0000 -212.76891 -207.11728 5.65163 2.17041 -208.79139 499.66083
|
|
6160.0000 -214.25884 -208.28489 5.97395 2.25586 -207.13943 566.21462
|
|
6165.0000 -214.07807 -207.28172 6.79636 2.23308 -207.57987 552.32890
|
|
6170.0000 -212.95443 -207.16155 5.79289 2.28456 -206.58457 587.66061
|
|
6175.0000 -213.05772 -207.86789 5.18982 2.23113 -207.61761 563.13318
|
|
6180.0000 -213.98703 -208.73443 5.25261 2.20750 -208.07435 538.41220
|
|
6185.0000 -214.77579 -208.64981 6.12599 2.15985 -208.99548 505.10941
|
|
6190.0000 -214.47489 -208.42772 6.04717 2.18262 -208.55540 534.66169
|
|
6195.0000 -214.52841 -209.26053 5.26788 2.18478 -208.51368 545.02362
|
|
6200.0000 -214.53582 -209.32612 5.20970 2.14211 -209.33840 516.51811
|
|
6205.0000 -215.31660 -208.82668 6.48992 2.15874 -209.01708 550.34411
|
|
6210.0000 -216.47754 -211.49169 4.98585 2.09773 -210.19645 497.96092
|
|
6215.0000 -216.03748 -209.83710 6.20038 2.08102 -210.51943 500.45340
|
|
6220.0000 -215.30097 -208.89753 6.40344 2.13153 -209.54297 528.49535
|
|
6225.0000 -213.65718 -208.38543 5.27175 2.16025 -208.98771 525.91843
|
|
6230.0000 -215.26228 -209.15035 6.11193 2.17276 -208.74593 522.29373
|
|
6235.0000 -214.52078 -208.69204 5.82875 2.18635 -208.48316 546.43626
|
|
6240.0000 -213.67263 -208.10973 5.56289 2.18301 -208.54774 541.58872
|
|
6245.0000 -213.57791 -208.12544 5.45247 2.21472 -207.93484 549.14404
|
|
6250.0000 -214.36223 -208.94923 5.41300 2.19008 -208.41120 533.60392
|
|
FREEZING PROCESS: loop number 26 T-loop= 506.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 506.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.31052 -0.46641 -2.79351
|
|
force_rgl> df(natom) -2.64581 -2.05978 -3.63725
|
|
6255.0000 -213.87679 -208.28947 5.58732 2.17136 -208.77311 538.39556
|
|
6260.0000 -214.61437 -209.29965 5.31472 2.15184 -209.15041 509.52786
|
|
6265.0000 -214.82284 -209.51804 5.30479 2.10432 -210.06900 489.58721
|
|
6270.0000 -215.32408 -209.51626 5.80782 2.13010 -209.57068 511.49504
|
|
6275.0000 -215.78188 -211.07036 4.71151 2.09839 -210.18367 487.49301
|
|
6280.0000 -215.50564 -210.57640 4.92924 2.07075 -210.71811 486.86846
|
|
6285.0000 -216.01796 -210.48341 5.53455 2.08617 -210.41987 499.99537
|
|
6290.0000 -215.55073 -209.77889 5.77184 2.09901 -210.17170 505.35364
|
|
6295.0000 -214.94071 -208.34286 6.59785 2.17316 -208.73823 535.91965
|
|
6300.0000 -214.66141 -208.37023 6.29118 2.17586 -208.68609 537.86659
|
|
6305.0000 -214.78695 -208.63109 6.15585 2.17331 -208.73527 555.56959
|
|
6310.0000 -215.18170 -210.02839 5.15331 2.15087 -209.16913 539.36980
|
|
6315.0000 -215.45553 -209.03416 6.42136 2.12718 -209.62721 528.93599
|
|
6320.0000 -214.95719 -208.80902 6.14817 2.14798 -209.22492 548.77278
|
|
6325.0000 -216.44699 -210.52630 5.92069 2.11634 -209.83659 500.66694
|
|
6330.0000 -216.36268 -211.13464 5.22804 2.07430 -210.64947 497.27300
|
|
6335.0000 -216.47744 -211.03913 5.43831 2.04466 -211.22250 485.67422
|
|
6340.0000 -215.93601 -209.82223 6.11378 2.05069 -211.10578 479.21433
|
|
6345.0000 -215.35541 -209.14812 6.20729 2.13978 -209.38350 544.63940
|
|
6350.0000 -215.24287 -210.28830 4.95456 2.09501 -210.24911 498.64761
|
|
6355.0000 -215.76552 -211.00694 4.75858 2.10205 -210.11289 492.84900
|
|
6360.0000 -215.65757 -210.96236 4.69521 2.06393 -210.84981 470.80079
|
|
6365.0000 -214.80646 -208.64933 6.15713 2.13276 -209.51922 514.64172
|
|
6370.0000 -215.49075 -209.11142 6.37932 2.17075 -208.78475 524.23774
|
|
6375.0000 -213.81205 -208.14977 5.66229 2.17905 -208.62437 533.03979
|
|
6380.0000 -215.62225 -209.82987 5.79237 2.16041 -208.98466 535.03963
|
|
6385.0000 -214.73933 -209.08614 5.65319 2.14570 -209.26906 527.71657
|
|
6390.0000 -214.97952 -208.71023 6.26929 2.15763 -209.03855 536.97074
|
|
6395.0000 -215.28882 -209.36448 5.92434 2.13787 -209.42038 516.95024
|
|
6400.0000 -215.65115 -210.12448 5.52667 2.12743 -209.62220 515.84549
|
|
6405.0000 -216.31880 -209.82663 6.49217 2.09405 -210.26752 508.84174
|
|
6410.0000 -215.47993 -208.85792 6.62200 2.13296 -209.51548 529.02933
|
|
6415.0000 -215.59297 -209.49985 6.09311 2.15293 -209.12931 559.93832
|
|
6420.0000 -215.57789 -209.86789 5.70999 2.12820 -209.60732 540.73063
|
|
6425.0000 -215.62542 -209.71978 5.90564 2.11860 -209.79299 514.14119
|
|
6430.0000 -215.80412 -210.50218 5.30194 2.11929 -209.77970 525.48933
|
|
6435.0000 -217.47763 -210.88585 6.59178 2.10194 -210.11504 512.48811
|
|
6440.0000 -215.56626 -209.45540 6.11086 2.07788 -210.58016 504.48723
|
|
6445.0000 -215.95716 -209.85498 6.10218 2.12203 -209.72663 526.46197
|
|
6450.0000 -216.58463 -210.83127 5.75335 2.11459 -209.87046 530.25413
|
|
6455.0000 -216.67695 -211.24221 5.43474 2.04262 -211.26175 483.07220
|
|
6460.0000 -217.44625 -211.91468 5.53157 2.01018 -211.88897 457.66257
|
|
6465.0000 -217.08326 -212.25192 4.83134 2.04368 -211.24131 472.38185
|
|
6470.0000 -217.20390 -212.38801 4.81589 2.00747 -211.94145 456.51253
|
|
6475.0000 -215.92993 -210.52882 5.40111 2.01793 -211.73906 460.66674
|
|
6480.0000 -215.34391 -209.93536 5.40855 2.07315 -210.67159 496.25044
|
|
6485.0000 -215.50759 -210.50151 5.00608 2.09998 -210.15286 506.62325
|
|
6490.0000 -215.41740 -210.09183 5.32558 2.08786 -210.38725 506.60384
|
|
6495.0000 -216.16650 -210.66066 5.50584 2.12517 -209.66597 531.59840
|
|
6500.0000 -216.31377 -210.96081 5.35296 2.03738 -211.36316 476.55184
|
|
FREEZING PROCESS: loop number 27 T-loop= 481.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 481.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72166 0.18965 2.65834
|
|
force_rgl> df(natom) 0.84175 -1.67011 0.44141
|
|
6505.0000 -216.51407 -211.61758 4.89650 2.04489 -211.21787 471.62913
|
|
6510.0000 -216.18310 -210.61165 5.57146 2.06045 -210.91721 486.54265
|
|
6515.0000 -216.26454 -210.09475 6.16979 2.06291 -210.86966 480.57265
|
|
6520.0000 -216.04177 -211.24332 4.79845 2.06823 -210.76666 475.02615
|
|
6525.0000 -216.99893 -210.96059 6.03834 2.08792 -210.38614 495.83843
|
|
6530.0000 -217.05406 -211.93191 5.12215 2.05130 -211.09407 481.85369
|
|
6535.0000 -217.05638 -211.71011 5.34628 2.00704 -211.94960 447.26129
|
|
6540.0000 -216.81337 -211.95521 4.85816 2.02875 -211.52997 471.50810
|
|
6545.0000 -217.03749 -212.18739 4.85010 1.99575 -212.16790 435.18173
|
|
6550.0000 -215.77832 -210.92246 4.85586 2.02837 -211.53739 463.73307
|
|
6555.0000 -215.72212 -210.35866 5.36346 2.06620 -210.80592 483.20908
|
|
6560.0000 -216.12226 -211.07514 5.04711 2.10009 -210.15087 523.69381
|
|
6565.0000 -215.92580 -210.76564 5.16016 2.03766 -211.35773 473.15804
|
|
6570.0000 -216.34424 -210.77121 5.57303 2.05580 -211.00701 485.60725
|
|
6575.0000 -216.56375 -212.27003 4.29372 2.03753 -211.36018 479.80936
|
|
6580.0000 -216.44847 -211.26046 5.18801 2.02076 -211.68452 473.82065
|
|
6585.0000 -216.77836 -211.70826 5.07009 2.02731 -211.55773 480.04003
|
|
6590.0000 -216.89065 -211.35375 5.53690 2.02552 -211.59245 477.46123
|
|
6595.0000 -217.17785 -212.16493 5.01292 1.98938 -212.29110 454.27923
|
|
6600.0000 -216.89067 -211.26295 5.62772 2.01714 -211.75433 480.02746
|
|
6605.0000 -216.74266 -211.08740 5.65525 2.02700 -211.56379 480.65503
|
|
6610.0000 -215.52171 -210.01851 5.50320 2.10979 -209.96332 514.24238
|
|
6615.0000 -215.11891 -209.56530 5.55361 2.13031 -209.56656 509.63247
|
|
6620.0000 -215.91793 -210.28533 5.63260 2.11208 -209.91895 509.96746
|
|
6625.0000 -216.48050 -211.84264 4.63786 2.05623 -210.99876 478.03347
|
|
6630.0000 -216.89385 -211.99476 4.89909 2.03315 -211.44491 478.07049
|
|
6635.0000 -217.81630 -212.74336 5.07294 1.96918 -212.68155 429.09367
|
|
6640.0000 -217.44430 -211.94322 5.50108 2.01509 -211.79414 471.13777
|
|
6645.0000 -217.53264 -212.46362 5.06902 2.01213 -211.85119 466.64658
|
|
6650.0000 -216.15827 -211.44502 4.71325 2.02478 -211.60673 462.68043
|
|
6655.0000 -215.48545 -210.76636 4.71909 2.04097 -211.29369 467.48819
|
|
6660.0000 -216.06091 -210.86365 5.19726 2.07486 -210.63859 498.77350
|
|
6665.0000 -216.80497 -211.37331 5.43166 2.03905 -211.33092 469.26624
|
|
6670.0000 -215.73111 -210.33973 5.39138 2.04798 -211.15813 465.62067
|
|
6675.0000 -215.78368 -210.56502 5.21865 2.09711 -210.20841 523.19091
|
|
6680.0000 -216.00201 -211.21910 4.78291 2.06798 -210.77155 481.01086
|
|
6685.0000 -216.22112 -211.61820 4.60292 2.04867 -211.14495 462.16001
|
|
6690.0000 -216.07623 -210.82954 5.24670 2.06056 -210.91506 466.80414
|
|
6695.0000 -216.89030 -212.02493 4.86537 2.05406 -211.04069 485.88737
|
|
6700.0000 -216.88391 -211.12664 5.75727 2.00664 -211.95735 445.55987
|
|
6705.0000 -216.39132 -210.94740 5.44392 2.04027 -211.30732 462.13956
|
|
6710.0000 -216.48537 -211.39531 5.09006 2.06591 -210.81165 495.60371
|
|
6715.0000 -215.92260 -210.84642 5.07618 2.04477 -211.22027 467.73415
|
|
6720.0000 -217.24427 -212.27304 4.97123 2.03741 -211.36265 484.20882
|
|
6725.0000 -217.16324 -212.08655 5.07669 1.98057 -212.46149 447.31044
|
|
6730.0000 -215.75121 -210.50405 5.24717 2.07507 -210.63455 506.28275
|
|
6735.0000 -216.47696 -211.06190 5.41505 2.08918 -210.36167 519.59668
|
|
6740.0000 -216.69302 -210.66723 6.02580 2.07553 -210.62566 518.52823
|
|
6745.0000 -217.36524 -212.14603 5.21921 2.03421 -211.42448 475.95929
|
|
6750.0000 -217.10194 -211.67734 5.42460 2.01544 -211.78725 466.95452
|
|
FREEZING PROCESS: loop number 28 T-loop= 456.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 456.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.38391 1.27277 -0.70933
|
|
force_rgl> df(natom) -1.15360 1.67845 -1.18608
|
|
6755.0000 -217.05997 -211.42150 5.63847 2.00841 -211.92322 467.12966
|
|
6760.0000 -217.10271 -212.43544 4.66726 2.00075 -212.07122 459.85303
|
|
6765.0000 -217.04979 -212.07604 4.97375 1.99200 -212.24047 447.75835
|
|
6770.0000 -217.24425 -212.14732 5.09693 1.99272 -212.22651 445.24224
|
|
6775.0000 -216.59536 -211.38637 5.20899 2.00648 -211.96056 462.69514
|
|
6780.0000 -217.04890 -212.46885 4.58005 2.01427 -211.80990 461.14199
|
|
6785.0000 -218.06949 -213.39662 4.67287 1.96926 -212.68006 423.83843
|
|
6790.0000 -217.04269 -212.68541 4.35728 1.96698 -212.72417 430.68922
|
|
6795.0000 -216.89410 -212.33934 4.55476 1.98977 -212.28359 456.47268
|
|
6800.0000 -217.01004 -212.26211 4.74793 1.99836 -212.11741 456.40498
|
|
6805.0000 -216.69484 -211.41907 5.27577 2.00360 -212.01622 457.06443
|
|
6810.0000 -216.45278 -211.18430 5.26848 2.03364 -211.43550 483.97553
|
|
6815.0000 -217.38841 -212.59095 4.79746 1.99061 -212.26723 447.19425
|
|
6820.0000 -215.94352 -210.01811 5.92540 2.03959 -211.32047 479.01421
|
|
6825.0000 -217.18115 -211.95007 5.23108 2.06503 -210.82861 489.24721
|
|
6830.0000 -218.11703 -214.12513 3.99190 1.94248 -213.19777 416.21505
|
|
6835.0000 -218.07732 -213.23051 4.84681 1.91523 -213.72462 396.81553
|
|
6840.0000 -217.35835 -211.84702 5.51134 1.98254 -212.42336 442.52426
|
|
6845.0000 -218.27656 -212.52152 5.75505 2.01706 -211.75606 468.84599
|
|
6850.0000 -217.14091 -211.80162 5.33929 1.99544 -212.17384 453.79706
|
|
6855.0000 -217.48227 -212.53140 4.95087 1.98440 -212.38734 440.92178
|
|
6860.0000 -217.38041 -213.04362 4.33679 1.95699 -212.91729 423.68639
|
|
6865.0000 -216.83121 -211.58982 5.24139 1.99704 -212.14300 459.63280
|
|
6870.0000 -216.54681 -210.81028 5.73653 2.06045 -210.91720 504.07369
|
|
6875.0000 -216.52943 -211.70615 4.82328 2.04616 -211.19339 498.39742
|
|
6880.0000 -216.79571 -211.11806 5.67765 2.04156 -211.28227 499.21670
|
|
6885.0000 -217.03856 -212.22852 4.81004 2.01947 -211.70941 471.93232
|
|
6890.0000 -216.80555 -212.66000 4.14555 1.98652 -212.34644 448.95395
|
|
6895.0000 -218.19834 -213.97736 4.22098 1.95835 -212.89100 427.60392
|
|
6900.0000 -217.34168 -212.10313 5.23855 1.94295 -213.18865 414.62278
|
|
6905.0000 -217.16968 -212.21345 4.95624 2.00594 -211.97102 460.97668
|
|
6910.0000 -217.32990 -212.62996 4.69994 1.99083 -212.26306 457.64391
|
|
6915.0000 -217.33406 -212.33629 4.99776 1.98546 -212.36686 452.61165
|
|
6920.0000 -216.56477 -211.80462 4.76015 2.01122 -211.86889 473.35583
|
|
6925.0000 -216.65344 -211.33001 5.32344 2.00397 -212.00912 466.05439
|
|
6930.0000 -217.65514 -212.96246 4.69267 2.02046 -211.69016 481.13674
|
|
6935.0000 -216.98131 -211.47762 5.50369 2.00557 -211.97813 460.29118
|
|
6940.0000 -217.59507 -212.31001 5.28506 2.00165 -212.05379 455.14688
|
|
6945.0000 -216.99653 -211.84692 5.14961 2.01397 -211.81566 464.51191
|
|
6950.0000 -217.53987 -212.46910 5.07078 1.99193 -212.24176 453.16698
|
|
6955.0000 -216.21421 -210.68192 5.53229 2.02345 -211.63249 486.22240
|
|
6960.0000 -217.08555 -212.03859 5.04696 2.04364 -211.24222 495.78936
|
|
6965.0000 -217.87216 -212.31413 5.55804 1.98922 -212.29408 450.87299
|
|
6970.0000 -216.63611 -211.57208 5.06403 2.00647 -211.96069 463.95843
|
|
6975.0000 -217.28921 -211.78692 5.50229 2.01760 -211.74560 474.11493
|
|
6980.0000 -217.53951 -211.68516 5.85434 2.02460 -211.61025 487.39058
|
|
6985.0000 -216.69863 -211.20334 5.49529 2.04816 -211.15467 495.44270
|
|
6990.0000 -217.39692 -211.87502 5.52189 2.02574 -211.58819 478.87587
|
|
6995.0000 -217.16926 -212.38209 4.78717 2.02148 -211.67061 484.99337
|
|
7000.0000 -217.98876 -213.11548 4.87328 1.97315 -212.60476 448.94636
|
|
FREEZING PROCESS: loop number 29 T-loop= 431.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 431.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.90906 -0.17371 -3.95794
|
|
force_rgl> df(natom) -1.41907 -0.03568 -0.68675
|
|
7005.0000 -218.03955 -213.22815 4.81140 1.96247 -212.81131 445.92124
|
|
7010.0000 -217.75498 -213.52648 4.22850 1.93625 -213.31821 419.06091
|
|
7015.0000 -217.24619 -213.10059 4.14560 1.95103 -213.03243 433.10454
|
|
7020.0000 -218.26830 -213.19353 5.07477 1.94602 -213.12927 434.33570
|
|
7025.0000 -218.10506 -213.21800 4.88706 1.94905 -213.07082 434.84261
|
|
7030.0000 -217.11635 -212.40244 4.71391 1.94091 -213.22808 424.88106
|
|
7035.0000 -218.94167 -213.89564 5.04603 1.95197 -213.01422 418.43667
|
|
7040.0000 -217.83137 -213.29416 4.53721 1.92601 -213.51622 414.20401
|
|
7045.0000 -217.90610 -213.12952 4.77658 1.94108 -213.22479 426.42860
|
|
7050.0000 -218.00573 -213.69914 4.30659 1.92479 -213.53976 413.86220
|
|
7055.0000 -217.00357 -212.81030 4.19327 1.93387 -213.36422 413.11703
|
|
7060.0000 -216.87586 -212.66101 4.21485 1.96963 -212.67290 433.42128
|
|
7065.0000 -217.22904 -213.04044 4.18859 1.98192 -212.43527 436.84377
|
|
7070.0000 -217.00585 -212.22861 4.77724 1.97536 -212.56212 435.42423
|
|
7075.0000 -217.02521 -212.33554 4.68968 1.98967 -212.28538 449.86708
|
|
7080.0000 -217.33853 -212.35692 4.98161 1.98157 -212.44211 443.91380
|
|
7085.0000 -217.35578 -211.94038 5.41540 2.00227 -212.04182 461.00200
|
|
7090.0000 -217.49399 -212.31338 5.18061 1.99029 -212.27350 447.86075
|
|
7095.0000 -218.04381 -212.47979 5.56403 2.00731 -211.94438 475.70847
|
|
7100.0000 -218.75070 -213.67039 5.08031 1.94256 -213.19629 428.52215
|
|
7105.0000 -218.04560 -213.55614 4.48946 1.92365 -213.56173 412.57404
|
|
7110.0000 -218.24519 -213.15154 5.09365 1.93375 -213.36654 422.52585
|
|
7115.0000 -218.01038 -213.31146 4.69892 1.93042 -213.43082 420.45429
|
|
7120.0000 -218.10240 -213.82452 4.27788 1.92125 -213.60826 408.65633
|
|
7125.0000 -217.65261 -213.11675 4.53586 1.93156 -213.40890 416.96592
|
|
7130.0000 -218.14659 -213.46446 4.68212 1.94747 -213.10132 425.41309
|
|
7135.0000 -218.43054 -214.21001 4.22053 1.90976 -213.83030 402.32721
|
|
7140.0000 -218.14201 -213.04220 5.09982 1.92080 -213.61694 411.34755
|
|
7145.0000 -216.94479 -212.49034 4.45445 1.97174 -212.63207 446.53798
|
|
7150.0000 -216.94988 -212.73789 4.21199 1.95704 -212.91625 410.72700
|
|
7155.0000 -217.16817 -213.29795 3.87022 1.95296 -212.99516 415.04382
|
|
7160.0000 -218.36034 -213.84762 4.51272 1.93016 -213.43602 400.74980
|
|
7165.0000 -217.92056 -213.02113 4.89944 1.90816 -213.86127 386.09704
|
|
7170.0000 -217.36249 -212.23608 5.12641 1.96271 -212.80662 422.57359
|
|
7175.0000 -217.37948 -212.81302 4.56646 1.96595 -212.74395 423.75439
|
|
7180.0000 -216.43951 -211.49657 4.94294 1.99996 -212.08658 451.47585
|
|
7185.0000 -216.69246 -212.01327 4.67920 2.02477 -211.60683 475.66383
|
|
7190.0000 -217.32272 -212.54151 4.78121 2.01033 -211.88617 465.22826
|
|
7195.0000 -218.44622 -213.47565 4.97057 1.96837 -212.69725 432.88103
|
|
7200.0000 -217.31185 -213.66087 3.65098 1.93393 -213.36303 404.02168
|
|
7205.0000 -216.69931 -212.36296 4.33635 1.94804 -213.09028 412.15251
|
|
7210.0000 -217.08033 -212.22225 4.85808 1.98083 -212.45641 428.07124
|
|
7215.0000 -217.33545 -211.96467 5.37078 2.01452 -211.80500 463.85213
|
|
7220.0000 -216.76647 -212.53255 4.23392 2.00440 -212.00072 454.96070
|
|
7225.0000 -217.38863 -212.92522 4.46340 1.95415 -212.97214 413.58770
|
|
7230.0000 -217.06561 -212.15310 4.91251 1.99762 -212.13179 449.91048
|
|
7235.0000 -216.50386 -212.02064 4.48322 2.01163 -211.86100 461.70948
|
|
7240.0000 -217.39514 -213.15738 4.23776 1.98100 -212.45317 436.08314
|
|
7245.0000 -217.11593 -212.71670 4.39923 1.95087 -213.03557 411.23993
|
|
7250.0000 -217.63834 -212.82463 4.81371 2.00110 -212.06451 437.23049
|
|
FREEZING PROCESS: loop number 30 T-loop= 406.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 406.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.79870 1.64560 0.68571
|
|
force_rgl> df(natom) 1.32722 3.01345 -0.66065
|
|
7255.0000 -217.61451 -212.88322 4.73129 1.95729 -212.91147 406.91496
|
|
7260.0000 -217.00377 -212.11236 4.89141 1.97930 -212.48596 427.06412
|
|
7265.0000 -217.27611 -212.87003 4.40608 1.97839 -212.50361 425.74036
|
|
7270.0000 -217.36249 -213.07476 4.28774 1.96232 -212.81413 412.50669
|
|
7275.0000 -217.22193 -212.37548 4.84645 1.96594 -212.74423 413.51008
|
|
7280.0000 -217.57288 -212.73669 4.83619 1.97789 -212.51314 423.73166
|
|
7285.0000 -217.20030 -212.98825 4.21206 1.96131 -212.83368 417.21780
|
|
7290.0000 -217.87735 -213.69370 4.18365 1.94546 -213.14009 404.31173
|
|
7295.0000 -217.44556 -212.90839 4.53718 1.91771 -213.67669 376.09262
|
|
7300.0000 -216.55775 -211.90330 4.65445 1.99086 -212.26254 427.76618
|
|
7305.0000 -217.06151 -212.65590 4.40561 2.00214 -212.04439 442.33853
|
|
7310.0000 -216.80311 -211.99823 4.80488 1.99458 -212.19061 431.23456
|
|
7315.0000 -217.52285 -212.87808 4.64477 2.00525 -211.98419 444.09360
|
|
7320.0000 -217.21531 -213.13127 4.08404 1.93858 -213.27324 400.01482
|
|
7325.0000 -216.95841 -211.67916 5.27925 1.95770 -212.90358 420.38215
|
|
7330.0000 -217.94061 -213.00617 4.93443 1.96919 -212.68131 433.23467
|
|
7335.0000 -217.35990 -212.53280 4.82710 1.96507 -212.76102 427.30744
|
|
7340.0000 -217.78033 -213.32611 4.45422 1.96752 -212.71370 432.18368
|
|
7345.0000 -217.10479 -212.86129 4.24350 1.96572 -212.74839 409.04736
|
|
7350.0000 -217.55030 -213.19102 4.35929 1.94980 -213.05631 384.99742
|
|
7355.0000 -217.30316 -213.09841 4.20476 1.94878 -213.07600 389.52990
|
|
7360.0000 -217.25119 -212.26782 4.98337 1.97183 -212.63045 409.98272
|
|
7365.0000 -217.57218 -213.29007 4.28211 1.97761 -212.51858 437.59219
|
|
7370.0000 -218.20331 -213.24137 4.96194 1.97402 -212.58803 425.94343
|
|
7375.0000 -217.63272 -212.81462 4.81810 1.95776 -212.90235 414.90466
|
|
7380.0000 -217.67226 -213.65593 4.01632 1.94172 -213.21251 402.44750
|
|
7385.0000 -218.94675 -214.65969 4.28706 1.90224 -213.97562 372.33605
|
|
7390.0000 -218.52725 -214.16372 4.36353 1.87464 -214.50927 354.28115
|
|
7395.0000 -217.98485 -213.82640 4.15844 1.91499 -213.72927 392.42329
|
|
7400.0000 -217.94342 -214.10654 3.83688 1.90895 -213.84595 380.63715
|
|
7405.0000 -218.03717 -214.41764 3.61953 1.89702 -214.07667 375.36918
|
|
7410.0000 -217.93286 -213.29800 4.63486 1.91793 -213.67236 391.47439
|
|
7415.0000 -217.94927 -213.40738 4.54190 1.93554 -213.33194 401.46569
|
|
7420.0000 -217.51863 -212.71428 4.80435 1.96707 -212.72233 426.56968
|
|
7425.0000 -217.96689 -213.30379 4.66309 1.92724 -213.49232 388.73197
|
|
7430.0000 -216.93056 -212.06680 4.86377 1.97294 -212.60882 427.17341
|
|
7435.0000 -217.35290 -212.38778 4.96512 1.99818 -212.12105 447.72939
|
|
7440.0000 -217.91622 -213.38056 4.53566 1.96584 -212.74616 423.16943
|
|
7445.0000 -217.54292 -212.70993 4.83299 1.96304 -212.80029 419.09384
|
|
7450.0000 -217.48671 -212.54408 4.94264 1.98513 -212.37329 434.45511
|
|
7455.0000 -217.67697 -213.26469 4.41228 1.93742 -213.29550 398.61456
|
|
7460.0000 -217.32440 -212.81570 4.50870 1.95145 -213.02428 403.69250
|
|
7465.0000 -217.49319 -212.86350 4.62969 1.96527 -212.75722 422.20362
|
|
7470.0000 -216.77766 -212.84899 3.92867 1.97401 -212.58824 436.17673
|
|
7475.0000 -217.65813 -213.73014 3.92799 1.92180 -213.59761 392.56678
|
|
7480.0000 -217.64110 -213.35484 4.28626 1.93629 -213.31752 397.87878
|
|
7485.0000 -217.50815 -212.91503 4.59311 1.92377 -213.55948 384.86606
|
|
7490.0000 -217.69756 -213.41835 4.27921 1.94412 -213.16610 403.08594
|
|
7495.0000 -218.18523 -213.58105 4.60418 1.92860 -213.46604 402.15918
|
|
7500.0000 -217.73129 -213.62552 4.10578 1.93296 -213.38177 408.20485
|
|
FREEZING PROCESS: loop number 31 T-loop= 381.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 381.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.71131 4.66828 1.53925
|
|
force_rgl> df(natom) 1.60419 -0.57293 -0.63380
|
|
7505.0000 -218.38240 -214.74659 3.63582 1.88237 -214.35984 374.23317
|
|
7510.0000 -218.88776 -214.78286 4.10489 1.86350 -214.72463 359.08657
|
|
7515.0000 -218.45106 -214.18302 4.26804 1.86465 -214.70231 358.87279
|
|
7520.0000 -218.68556 -214.56951 4.11605 1.87174 -214.56541 365.67120
|
|
7525.0000 -218.71299 -214.63406 4.07893 1.86577 -214.68082 370.80088
|
|
7530.0000 -218.64448 -214.44997 4.19451 1.87006 -214.59783 373.91529
|
|
7535.0000 -218.73780 -215.17945 3.55835 1.85605 -214.86867 359.05113
|
|
7540.0000 -218.68747 -215.19770 3.48978 1.84013 -215.17646 345.68819
|
|
7545.0000 -218.96993 -214.19245 4.77748 1.86032 -214.78599 360.07686
|
|
7550.0000 -218.12949 -214.33395 3.79553 1.88743 -214.26193 378.01502
|
|
7555.0000 -219.06686 -215.74766 3.31921 1.85145 -214.95748 356.69600
|
|
7560.0000 -218.51824 -214.16091 4.35733 1.86963 -214.60608 368.87630
|
|
7565.0000 -218.45712 -214.03874 4.41838 1.88683 -214.27354 382.06572
|
|
7570.0000 -218.32944 -214.39261 3.93683 1.90121 -213.99565 393.45839
|
|
7575.0000 -219.42014 -214.84902 4.57112 1.87304 -214.54012 370.40338
|
|
7580.0000 -218.21769 -213.76561 4.45208 1.89001 -214.21216 388.73483
|
|
7585.0000 -218.78353 -214.75253 4.03100 1.88889 -214.23380 384.81648
|
|
7590.0000 -218.37014 -214.59088 3.77926 1.87471 -214.50783 369.87198
|
|
7595.0000 -219.00555 -215.67321 3.33234 1.84906 -215.00372 352.44192
|
|
7600.0000 -218.90387 -215.04706 3.85680 1.83609 -215.25444 341.69930
|
|
7605.0000 -218.66972 -215.11651 3.55321 1.85105 -214.96526 352.36064
|
|
7610.0000 -219.15642 -214.71119 4.44522 1.86832 -214.63141 370.49202
|
|
7615.0000 -219.12317 -215.49987 3.62330 1.83009 -215.37045 338.20660
|
|
7620.0000 -218.31336 -214.61074 3.70262 1.85298 -214.92808 358.75842
|
|
7625.0000 -218.38383 -214.46991 3.91392 1.86772 -214.64309 368.04525
|
|
7630.0000 -218.29084 -213.76768 4.52317 1.88938 -214.22426 386.34655
|
|
7635.0000 -218.52999 -214.20581 4.32418 1.90033 -214.01265 394.96855
|
|
7640.0000 -218.29644 -213.46767 4.82877 1.89584 -214.09931 392.76136
|
|
7645.0000 -218.39616 -214.52868 3.86748 1.89954 -214.02790 399.89405
|
|
7650.0000 -218.40511 -214.12069 4.28441 1.87747 -214.45450 371.66568
|
|
7655.0000 -218.99342 -215.07172 3.92171 1.87080 -214.58355 375.66264
|
|
7660.0000 -218.49590 -214.55000 3.94591 1.86825 -214.63278 366.95760
|
|
7665.0000 -218.41487 -213.66365 4.75121 1.90990 -213.82761 401.60531
|
|
7670.0000 -218.91668 -214.63419 4.28249 1.89386 -214.13762 390.07509
|
|
7675.0000 -218.19590 -214.47904 3.71686 1.86659 -214.66485 363.15871
|
|
7680.0000 -218.82819 -213.99667 4.83152 1.89355 -214.14371 386.77360
|
|
7685.0000 -218.21246 -214.94904 3.26341 1.87131 -214.57360 367.81040
|
|
7690.0000 -218.86043 -214.82924 4.03118 1.86310 -214.73238 361.84127
|
|
7695.0000 -218.53507 -214.12780 4.40727 1.87872 -214.43037 378.80650
|
|
7700.0000 -218.18731 -214.57763 3.60968 1.89272 -214.15971 387.07594
|
|
7705.0000 -218.72915 -214.81126 3.91789 1.86837 -214.63048 369.26352
|
|
7710.0000 -218.52037 -214.77721 3.74316 1.84796 -215.02512 353.41516
|
|
7715.0000 -218.78942 -214.99509 3.79434 1.85817 -214.82771 356.00129
|
|
7720.0000 -218.80965 -214.75692 4.05273 1.85203 -214.94634 358.01815
|
|
7725.0000 -218.52210 -215.14574 3.37636 1.83703 -215.23629 343.90436
|
|
7730.0000 -218.70955 -214.48065 4.22890 1.85380 -214.91219 350.99683
|
|
7735.0000 -218.59615 -214.10856 4.48760 1.89439 -214.12748 383.43549
|
|
7740.0000 -218.73576 -214.51958 4.21618 1.87747 -214.45451 377.76481
|
|
7745.0000 -218.31602 -213.97924 4.33678 1.88006 -214.40447 382.64579
|
|
7750.0000 -218.48207 -214.63446 3.84761 1.87326 -214.53602 368.63537
|
|
FREEZING PROCESS: loop number 32 T-loop= 356.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 356.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.50515 -0.45127 -0.81198
|
|
force_rgl> df(natom) 0.12243 -1.32604 -1.87266
|
|
7755.0000 -219.00111 -214.62793 4.37318 1.87358 -214.52965 373.11696
|
|
7760.0000 -218.74347 -214.25140 4.49207 1.86940 -214.61060 371.91466
|
|
7765.0000 -219.16821 -215.50886 3.65935 1.84244 -215.13170 344.91535
|
|
7770.0000 -218.72843 -214.10179 4.62664 1.85445 -214.89966 355.09280
|
|
7775.0000 -218.71040 -214.26036 4.45004 1.90772 -213.86978 403.95269
|
|
7780.0000 -218.40523 -214.97537 3.42986 1.86113 -214.77046 364.01881
|
|
7785.0000 -218.44649 -214.52890 3.91759 1.85992 -214.79386 360.54291
|
|
7790.0000 -218.60977 -214.64209 3.96769 1.87404 -214.52088 374.22263
|
|
7795.0000 -218.31764 -214.38641 3.93123 1.87064 -214.58649 369.34687
|
|
7800.0000 -219.12919 -215.07881 4.05038 1.87771 -214.44987 372.67714
|
|
7805.0000 -218.57880 -214.76746 3.81133 1.84399 -215.10176 345.87875
|
|
7810.0000 -218.87558 -215.16995 3.70564 1.85798 -214.83131 356.53788
|
|
7815.0000 -218.27362 -214.44169 3.83193 1.87411 -214.51948 373.46332
|
|
7820.0000 -218.38639 -214.77030 3.61609 1.86090 -214.77487 351.59243
|
|
7825.0000 -218.22475 -214.47752 3.74722 1.86535 -214.68876 363.28894
|
|
7830.0000 -218.75405 -214.55585 4.19821 1.85768 -214.83715 362.00107
|
|
7835.0000 -218.86651 -214.76325 4.10326 1.88803 -214.25034 385.05187
|
|
7840.0000 -219.17544 -215.06595 4.10949 1.86575 -214.68104 364.55140
|
|
7845.0000 -218.85931 -215.12730 3.73201 1.84814 -215.02151 355.62731
|
|
7850.0000 -218.42744 -214.56459 3.86285 1.84670 -215.04934 351.00519
|
|
7855.0000 -218.58581 -214.19469 4.39113 1.86743 -214.64872 367.51313
|
|
7860.0000 -218.59771 -214.43881 4.15889 1.88511 -214.30682 384.36254
|
|
7865.0000 -218.84225 -214.91691 3.92534 1.85584 -214.87276 361.98928
|
|
7870.0000 -219.52603 -215.40988 4.11615 1.84173 -215.14556 343.99483
|
|
7875.0000 -219.26671 -215.44199 3.82472 1.82093 -215.54766 333.05740
|
|
7880.0000 -218.94076 -214.93664 4.00411 1.83546 -215.26665 341.77850
|
|
7885.0000 -218.69878 -215.10994 3.58885 1.86648 -214.66693 365.06736
|
|
7890.0000 -218.76871 -214.83960 3.92911 1.84232 -215.13406 348.46162
|
|
7895.0000 -218.86915 -214.22216 4.64699 1.88260 -214.35529 375.86847
|
|
7900.0000 -218.84637 -214.97649 3.86988 1.87052 -214.58895 377.85815
|
|
7905.0000 -219.20379 -214.54577 4.65802 1.85795 -214.83200 357.95906
|
|
7910.0000 -218.77017 -215.08708 3.68309 1.84954 -214.99443 350.72954
|
|
7915.0000 -219.13650 -215.07467 4.06183 1.84798 -215.02459 350.80877
|
|
7920.0000 -218.89157 -214.84401 4.04756 1.84728 -215.03821 352.30307
|
|
7925.0000 -218.13727 -214.12072 4.01655 1.88060 -214.39404 374.37899
|
|
7930.0000 -218.93655 -214.97598 3.96057 1.87101 -214.57935 366.50394
|
|
7935.0000 -219.11957 -215.10604 4.01353 1.84396 -215.10242 341.81981
|
|
7940.0000 -219.15130 -215.29007 3.86122 1.84011 -215.17674 343.31959
|
|
7945.0000 -218.23967 -214.14545 4.09423 1.86077 -214.77741 354.97869
|
|
7950.0000 -218.44359 -215.00827 3.43532 1.87286 -214.54371 368.15000
|
|
7955.0000 -219.02919 -215.13593 3.89326 1.85986 -214.79501 357.87356
|
|
7960.0000 -218.32855 -214.23185 4.09669 1.87219 -214.55669 370.39632
|
|
7965.0000 -219.44198 -215.78947 3.65251 1.85397 -214.90887 356.23275
|
|
7970.0000 -218.75047 -214.82774 3.92273 1.82652 -215.43959 337.29248
|
|
7975.0000 -218.54500 -215.10871 3.43629 1.85957 -214.80055 362.63151
|
|
7980.0000 -218.31297 -214.91404 3.39893 1.86324 -214.72958 367.43873
|
|
7985.0000 -218.73306 -214.80245 3.93061 1.87446 -214.51279 377.51978
|
|
7990.0000 -218.58445 -214.82518 3.75927 1.85952 -214.80153 362.24337
|
|
7995.0000 -218.52179 -213.79074 4.73106 1.86730 -214.65121 371.92137
|
|
8000.0000 -218.87961 -214.85426 4.02535 1.87318 -214.53752 372.88010
|
|
FREEZING PROCESS: loop number 33 T-loop= 331.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 331.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.32349 0.00169 -0.34600
|
|
force_rgl> df(natom) -0.95248 -1.25132 0.09714
|
|
8005.0000 -219.34206 -215.19207 4.14999 1.85780 -214.83484 360.53491
|
|
8010.0000 -219.52905 -215.72332 3.80573 1.82677 -215.43465 335.16727
|
|
8015.0000 -219.12746 -215.97539 3.15207 1.79504 -216.04815 311.86410
|
|
8020.0000 -219.25433 -215.61755 3.63677 1.80150 -215.92323 312.82905
|
|
8025.0000 -219.52830 -215.21930 4.30900 1.83698 -215.23725 341.73413
|
|
8030.0000 -218.90442 -215.68225 3.22217 1.81933 -215.57851 329.25378
|
|
8035.0000 -218.94427 -215.59156 3.35271 1.79498 -216.04925 305.63834
|
|
8040.0000 -218.81324 -215.50395 3.30929 1.83026 -215.36718 326.53322
|
|
8045.0000 -218.68721 -214.90247 3.78474 1.85264 -214.93452 346.88615
|
|
8050.0000 -218.74143 -214.92461 3.81682 1.84977 -214.99012 344.70514
|
|
8055.0000 -219.35796 -215.18750 4.17046 1.85453 -214.89799 347.20035
|
|
8060.0000 -219.12726 -215.48902 3.63824 1.82737 -215.42309 316.18711
|
|
8065.0000 -218.95353 -215.14928 3.80425 1.84288 -215.12316 342.78172
|
|
8070.0000 -218.75743 -215.23580 3.52163 1.84028 -215.17358 343.76039
|
|
8075.0000 -219.05702 -215.11168 3.94534 1.85908 -214.81006 361.52526
|
|
8080.0000 -218.87077 -215.12109 3.74967 1.83827 -215.21236 345.06166
|
|
8085.0000 -218.92824 -215.51756 3.41069 1.84193 -215.14157 342.17722
|
|
8090.0000 -218.97732 -215.79178 3.18554 1.82658 -215.43840 328.49229
|
|
8095.0000 -218.86290 -215.52618 3.33672 1.81065 -215.74639 315.08366
|
|
8100.0000 -219.19353 -215.99730 3.19622 1.80703 -215.81627 314.64081
|
|
8105.0000 -218.77846 -215.16946 3.60900 1.80922 -215.77404 313.75114
|
|
8110.0000 -219.16392 -215.54476 3.61917 1.83872 -215.20359 346.67215
|
|
8115.0000 -219.84388 -215.80472 4.03916 1.79868 -215.97774 313.06896
|
|
8120.0000 -219.31728 -215.69641 3.62087 1.80846 -215.78862 321.04556
|
|
8125.0000 -219.13001 -215.65696 3.47305 1.81850 -215.59462 328.27733
|
|
8130.0000 -219.31152 -215.62736 3.68416 1.83194 -215.33475 344.83637
|
|
8135.0000 -219.01067 -215.02713 3.98354 1.82298 -215.50789 330.25460
|
|
8140.0000 -219.31258 -215.86355 3.44903 1.82599 -215.44973 333.80783
|
|
8145.0000 -219.35612 -215.77635 3.57978 1.80360 -215.88262 316.94349
|
|
8150.0000 -218.81445 -215.38510 3.42936 1.82747 -215.42116 335.18020
|
|
8155.0000 -218.55016 -215.15267 3.39749 1.84099 -215.15987 344.28626
|
|
8160.0000 -218.96515 -215.20761 3.75754 1.83663 -215.24401 336.06575
|
|
8165.0000 -219.14962 -215.41578 3.73385 1.81899 -215.58505 325.68957
|
|
8170.0000 -219.30056 -215.64463 3.65592 1.81854 -215.59374 325.78757
|
|
8175.0000 -219.09681 -215.87791 3.21891 1.80898 -215.77854 317.52379
|
|
8180.0000 -219.33628 -215.83170 3.50457 1.82601 -215.44942 330.35692
|
|
8185.0000 -219.51029 -216.01239 3.49790 1.81113 -215.73704 321.14033
|
|
8190.0000 -218.75605 -215.07214 3.68391 1.80956 -215.76737 317.08316
|
|
8195.0000 -219.13819 -214.95829 4.17990 1.85041 -214.97766 355.60950
|
|
8200.0000 -218.63489 -215.07248 3.56242 1.85121 -214.96212 356.60144
|
|
8205.0000 -219.55768 -215.81476 3.74292 1.84054 -215.16854 341.24940
|
|
8210.0000 -219.92022 -216.06364 3.85658 1.79094 -216.12734 305.42178
|
|
8215.0000 -219.70405 -216.00673 3.69731 1.80737 -215.80963 320.61818
|
|
8220.0000 -219.15088 -215.36548 3.78540 1.81791 -215.60598 327.16427
|
|
8225.0000 -219.10122 -215.56668 3.53454 1.82890 -215.39346 334.49812
|
|
8230.0000 -219.15973 -215.27023 3.88949 1.82010 -215.56357 332.93613
|
|
8235.0000 -218.60042 -214.69937 3.90105 1.83947 -215.18920 345.64573
|
|
8240.0000 -218.86620 -215.23848 3.62772 1.83902 -215.19788 347.80890
|
|
8245.0000 -219.07753 -215.70611 3.37142 1.83625 -215.25150 336.74759
|
|
8250.0000 -219.24574 -216.01365 3.23209 1.81881 -215.58858 323.05933
|
|
FREEZING PROCESS: loop number 34 T-loop= 306.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 306.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.39743 -1.12422 0.00064
|
|
force_rgl> df(natom) -1.87023 0.75359 -0.42983
|
|
8255.0000 -218.91912 -215.13812 3.78099 1.81508 -215.66061 321.31948
|
|
8260.0000 -219.36654 -215.95198 3.41456 1.83416 -215.29190 340.42242
|
|
8265.0000 -219.78403 -216.59468 3.18935 1.79235 -216.10013 306.84197
|
|
8270.0000 -219.92730 -216.35212 3.57518 1.76173 -216.69210 281.38088
|
|
8275.0000 -219.73902 -216.67920 3.05982 1.77335 -216.46741 290.84742
|
|
8280.0000 -219.56091 -215.59948 3.96143 1.78869 -216.17078 303.94469
|
|
8285.0000 -219.35018 -215.90724 3.44293 1.79891 -215.97331 309.29865
|
|
8290.0000 -219.75700 -216.34947 3.40753 1.78450 -216.25183 299.27750
|
|
8295.0000 -219.77809 -216.34112 3.43697 1.80010 -215.95033 313.32233
|
|
8300.0000 -219.69340 -216.09688 3.59652 1.77751 -216.38692 295.50041
|
|
8305.0000 -219.19398 -215.48151 3.71246 1.81945 -215.57611 327.96257
|
|
8310.0000 -219.75310 -216.54504 3.20806 1.79444 -216.05961 307.66125
|
|
8315.0000 -219.19264 -215.62863 3.56401 1.77732 -216.39056 293.80303
|
|
8320.0000 -218.90293 -215.21177 3.69115 1.82214 -215.52421 333.63148
|
|
8325.0000 -219.47770 -215.35492 4.12278 1.81414 -215.67883 321.34769
|
|
8330.0000 -219.36319 -215.36217 4.00102 1.82185 -215.52974 328.76966
|
|
8335.0000 -218.99505 -215.49808 3.49697 1.82064 -215.55310 327.29110
|
|
8340.0000 -219.50813 -215.88268 3.62545 1.79395 -216.06911 308.13273
|
|
8345.0000 -219.19655 -216.16971 3.02684 1.77915 -216.35537 295.72937
|
|
8350.0000 -219.72141 -216.05805 3.66337 1.79910 -215.96951 311.69616
|
|
8355.0000 -219.31886 -216.06285 3.25601 1.80301 -215.89403 317.15083
|
|
8360.0000 -219.86778 -216.73806 3.12973 1.77546 -216.42659 294.06974
|
|
8365.0000 -219.71989 -216.73272 2.98717 1.76548 -216.61961 286.17086
|
|
8370.0000 -220.04184 -216.24307 3.79877 1.77222 -216.48922 289.86934
|
|
8375.0000 -219.46436 -215.77650 3.68786 1.78640 -216.21511 303.41959
|
|
8380.0000 -219.31762 -216.16219 3.15544 1.78935 -216.15813 305.59903
|
|
8385.0000 -219.29416 -216.34954 2.94462 1.79043 -216.13724 305.55656
|
|
8390.0000 -219.41116 -216.21764 3.19352 1.77817 -216.37431 293.09576
|
|
8395.0000 -219.37057 -215.83784 3.53272 1.79517 -216.04558 306.70597
|
|
8400.0000 -220.18105 -216.66629 3.51476 1.77741 -216.38894 296.33141
|
|
8405.0000 -219.46575 -215.83746 3.62830 1.79751 -216.00039 309.89700
|
|
8410.0000 -219.53797 -216.61138 2.92659 1.78031 -216.33284 295.54669
|
|
8415.0000 -219.21882 -216.02911 3.18971 1.76577 -216.61400 284.01570
|
|
8420.0000 -219.18134 -215.86105 3.32029 1.81459 -215.67011 322.77127
|
|
8425.0000 -219.77219 -216.16835 3.60384 1.79151 -216.11631 306.10749
|
|
8430.0000 -219.19355 -216.00029 3.19326 1.79006 -216.14443 305.55323
|
|
8435.0000 -219.54629 -215.79302 3.75327 1.78428 -216.25603 299.79494
|
|
8440.0000 -219.20992 -216.15952 3.05040 1.79772 -215.99621 311.03190
|
|
8445.0000 -218.76418 -215.35863 3.40555 1.80545 -215.84693 313.17270
|
|
8450.0000 -219.53021 -216.40366 3.12655 1.81108 -215.73795 321.24744
|
|
8455.0000 -219.13523 -216.17066 2.96457 1.78617 -216.21947 301.18392
|
|
8460.0000 -219.59276 -216.61129 2.98147 1.79999 -215.95244 314.66662
|
|
8465.0000 -218.89517 -215.52863 3.36655 1.78744 -216.19500 301.62517
|
|
8470.0000 -219.24344 -215.72208 3.52136 1.81191 -215.72195 323.41176
|
|
8475.0000 -219.30043 -216.15152 3.14891 1.80859 -215.78619 318.67651
|
|
8480.0000 -219.60849 -216.23714 3.37135 1.77296 -216.47503 291.47832
|
|
8485.0000 -219.22920 -216.15630 3.07289 1.79236 -216.09981 305.31504
|
|
8490.0000 -219.55618 -215.91881 3.63737 1.80180 -215.91735 308.98013
|
|
8495.0000 -219.60538 -216.13715 3.46823 1.79730 -216.00434 309.63780
|
|
8500.0000 -219.99665 -216.67309 3.32356 1.76322 -216.66318 283.61868
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 14 [min], 58.6692447 [s].
|
|
main_MD> Deallocating global variables
|