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&GLOBAL
PRINT_LEVEL LOW
PROJECT H2O_MC
RUN_TYPE MC
&END GLOBAL
&MOTION
&MC
BOX2_FILE_NAME GEMC_NVT_box2.inp
ENSEMBLE GEMC_NVT
ETA 0.0
IPRINT 1
LBIAS yes
LSTOP yes
NMOVES 8
NSTEP 5
NSWAPMOVES 640
PRESSURE 1.013
RESTART no
RESTART_FILE_NAME mc_restart_1
TEMPERATURE 398.0
VIRIAL_TEMPS 300.0
&AVBMC
AVBMC_ATOM 1
AVBMC_RMAX 5.0
AVBMC_RMIN 1.0
PBIAS 0.5
&END AVBMC
&MAX_DISPLACEMENTS
&BOX_DISPLACEMENTS
RMVOLUME 100.5
&END BOX_DISPLACEMENTS
&MOL_DISPLACEMENTS
RMANGLE 3.0
RMBOND 0.074
RMDIHEDRAL 3.0
RMROT 26.0
RMTRANS 0.38
&END MOL_DISPLACEMENTS
&END MAX_DISPLACEMENTS
&MOVE_PROBABILITIES
PMAVBMC 0.0
PMHMC 0.0
PMSWAP 0.20
PMTRAION 0.30
PMTRANS 0.60
PMVOLUME 0.05
&BOX_PROBABILITIES
PMHMC_BOX 1.0
PMVOL_BOX 1.0
&END BOX_PROBABILITIES
&MOL_PROBABILITIES
PMAVBMC_MOL 1.0
PMROT_MOL 1.0
PMSWAP_MOL 1.0
PMTRAION_MOL 1.0
PMTRANS_MOL 1.0
&END MOL_PROBABILITIES
&END MOVE_PROBABILITIES
&MOVE_UPDATES
IUPTRANS 100
IUPVOLUME 100
&END MOVE_UPDATES
&END MC
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
&END MGRID
&QS
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
REFERENCE_FUNCTIONAL BLYP
R_CUTOFF 40.0
TYPE DFTD2
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 13.7151207699 13.7151207699 13.7151207699
&CELL_REF
ABC 13.7151207699 13.7151207699 13.7151207699
&END CELL_REF
&END CELL
&COORD
O 8.4793662852 1.2643579971 4.3645692076
H 8.7251800748 1.5698350972 5.2626530844
H 8.1905040687 0.2540528948 4.4628052049
O 0.3101503282 3.6772259632 6.4798561849
H -0.5484715878 3.9753455547 6.9029098022
H 0.0702259554 2.9773768370 5.8636715712
O 11.6772629948 12.9479168529 10.3858823624
H 11.8064603754 13.2709535416 9.4510096715
H 12.3271183755 12.2696714737 10.5582409486
O 7.3068268682 8.0034952971 5.2072792331
H 7.8462668722 8.6473243363 5.6815207897
H 7.8196667682 7.4092713803 4.6352910609
O 8.1174509204 1.7284325000 11.4365472951
H 7.8488068389 1.4128409727 10.5800232937
H 7.6449624067 2.5678065726 11.6123050157
O 3.4244529584 7.7935222184 0.0075575509
H 2.6656472307 7.2764915340 0.4457726739
H 3.6534392904 8.6233055856 0.5089176623
O 1.2847511782 7.1777018292 1.5496257431
H 0.7051901610 6.5760221459 1.0336673233
H 1.5912953903 6.6613273496 2.3152510204
O 4.6495149830 10.0726115746 1.6833869282
H 4.6202063118 9.7469293591 2.6005764198
H 4.1834524460 10.9916825934 1.5072287033
O 9.8693759235 13.4339800726 1.6193498850
H 9.9995506715 14.2547069982 2.2813055741
H 9.0870173477 13.8464989933 1.2409965688
O 1.1853926507 9.9934934048 13.0466208194
H 1.6406519399 9.1056085857 12.8667398506
H 0.7062573644 10.0005155036 13.9202954705
O 12.2786839522 0.0298084976 0.0679864884
H 11.9537937106 0.9180167648 0.1955595952
H 11.5344068266 -0.4358633306 0.5262963532
O 7.0398528074 4.2744060683 11.7458107279
H 7.9587917516 4.7611820282 11.8334121564
H 6.6021450828 4.7667059610 11.0356178965
O 1.2485316307 13.2331923552 13.2901449104
H 1.1804074701 12.7515869286 12.4460052281
H 0.2884291844 13.6126406805 13.4209972805
O 4.1159034305 10.5544173416 10.6232574589
H 4.6300459857 11.3872112717 10.6480209279
H 3.8104560799 10.4001566910 11.6198140228
O 9.2909210744 11.3980305501 10.8180669858
H 9.9592429531 12.0608856892 10.6213689628
H 9.6010039419 11.2549854356 11.7375113670
O 6.1020644030 8.1457261822 10.6764944072
H 5.6097150753 8.9763267880 10.6389216682
H 5.8771007141 7.6721995321 9.8304225593
O 6.2106443314 1.9803315718 2.8637235539
H 6.3827164818 1.6358463825 1.9728159065
H 7.0768534624 1.9585973912 3.3221246135
O 0.0546518854 10.7434889032 10.3399616380
H 0.2080788188 10.2547087773 11.1720944202
H 0.8780586960 11.2107797409 10.1317125224
O 9.0448342914 11.0431971852 -0.0197502611
H 8.1185957401 10.8186055025 0.2933370924
H 9.4109033001 11.7496833661 0.5488575140
O 4.1694696936 4.2410785393 2.2275886764
H 3.9202233748 3.9402356872 1.3231164419
H 4.9637184086 3.7168971524 2.4608523706
O 12.2808283788 4.4300711346 10.7174315569
H 11.7707501613 3.5761044680 10.8947428308
H 12.6497555788 4.7181415980 11.5975619215
O 5.1259426074 2.6360231953 8.0008491557
H 4.6162001418 2.9303042121 8.8665718958
H 4.5413421417 3.0981724694 7.3121964798
O 9.4890761419 2.3525663342 6.9004387398
H 9.9229066086 1.8362347129 7.6055080297
H 8.8941691542 2.9170084034 7.4800520918
O 0.5903453376 1.0300624115 4.8812409856
H 0.9781677585 1.5238997323 4.1700527391
H 1.2933133879 0.5708876694 5.3064803333
O 13.5448729514 5.3314773722 13.5175753671
H 13.0484373091 6.1579564635 13.1438688559
H 12.9845401742 5.0963674112 14.3352291018
O 9.4512660279 9.3452809505 6.6223486433
H 9.9599166825 8.6180711188 6.0852470104
H 9.4736885692 9.0175636903 7.5481993371
O 5.9804491387 12.7825375087 10.8221708885
H 6.7565541796 12.2254932158 11.0443435807
H 6.2286275659 13.5125796759 10.1001587319
O 11.7440537262 0.4073653209 7.5060432863
H 12.5474187314 0.6356082062 7.0763594748
H 11.5320937314 -0.3507283797 6.9683349588
O 5.1826839754 11.7219483422 6.7121877348
H 4.9055404125 10.9486523236 6.1448725574
H 6.0139909093 11.3166919313 7.0248767361
O 9.5974924702 8.7212203620 9.8349133479
H 9.2988626784 9.5347941428 10.3451169268
H 8.7976254225 8.2092965172 9.7750301434
O 6.9523461931 0.7451313003 8.7558768382
H 7.3298626542 0.1360452858 8.0940676050
H 6.4565733136 1.4450563341 8.1500000210
O 2.6942222672 8.2530625219 6.3265442661
H 2.3461569872 7.4086978507 6.0488890871
H 2.3277550788 8.3310045186 7.2351066486
O 10.5704963345 8.8812382186 0.8412119406
H 11.3751815629 9.2275311234 1.1218302041
H 10.0684458302 9.6658540902 0.5086804314
O 7.2819040475 9.2184906612 0.6570299174
H 6.2949461446 9.2950333717 0.8633821708
H 7.3979433296 8.5782689084 -0.0664287658
O 2.5013984182 2.9466216810 7.6342644250
H 1.4661889842 3.2037661623 7.3416844582
H 2.4843738620 1.9437700138 7.5654791719
O 13.1670546063 9.1594975840 1.7106028949
H 13.5742740870 9.7523184277 2.4177875141
H 13.8489436004 8.3871707988 1.6388292493
O 2.2430148166 5.6724198654 3.9064618634
H 1.6194488597 5.0707251066 4.2680174348
H 2.9593055645 5.0936542856 3.5700566577
O 11.4372359112 7.2666638103 12.5084578378
H 11.4773237930 8.0318428189 11.8450675123
H 11.0240228705 7.6736625629 13.3150027383
O 6.0989735046 6.9206576601 13.3981927034
H 5.1958643097 7.0246188773 13.7799756292
H 5.7949772708 7.1031590367 12.4938604047
O 9.2012284269 7.3916969767 2.7648532677
H 9.0686695833 7.9208714866 1.9411209605
H 8.7541616240 6.5214253280 2.5232944030
O 2.7911550215 12.3023030071 1.6806799383
H 3.0012749385 13.1756708674 2.1455881543
H 2.1781737622 12.6514560145 0.9663760281
O 5.0725856691 9.6663522544 4.5682762731
H 4.2342799286 9.1778700824 4.6046956443
H 5.8080433717 9.0000269520 4.6512600904
O 7.8954083883 5.0648890256 1.1818761835
H 7.6397352317 4.3563103545 1.8079617503
H 7.1400781333 5.3233711530 0.5864568538
O 10.3259591276 3.6890181206 0.3634686354
H 9.3608875105 3.7583692285 0.3564586499
H 10.6724621787 3.4487393977 -0.4595884162
O 1.3656820227 8.6226565689 8.9876272909
H 0.8727131511 7.8369384901 9.4051571267
H 0.9108223086 9.4760403134 9.3644465688
O 2.1020037540 12.0942371808 9.5480341431
H 2.8466104346 11.4567609739 9.8323526760
H 2.3060927496 12.4637788606 8.6192161495
O 9.4116293170 5.3836673540 11.4919561406
H 9.9821952331 5.9211749487 12.0754883278
H 9.8751668915 5.5759025507 10.6445880615
O 11.0631617166 1.7867869213 11.6621291983
H 10.0417105865 1.6858202365 11.4580991196
H 11.2661868290 0.8177873580 11.4364301197
O 2.2804959264 13.2567963499 6.5648274306
H 3.2590961281 13.1259981464 6.4832633951
H 1.8113998335 12.3837162027 6.6850044611
O 4.4776265856 3.5024600422 13.2082712143
H 5.3715139590 3.9054169742 12.9114834734
H 3.9137791910 3.4375801703 12.4131494381
O 10.1282435587 11.8105019318 6.2303213305
H 9.3641857959 11.9504563090 5.6263948951
H 10.0078027199 10.8305400589 6.4333548926
O 1.0073979723 10.7701958963 6.7082717298
H 0.8113660321 10.2927049378 7.5086016321
H 1.7315374151 10.2580248544 6.3291533637
O 0.9711175987 11.0044576213 3.4030718085
H 0.8406956743 11.5879150555 4.2178081918
H 1.6600498827 11.5183913335 2.7213641322
O 7.3016219498 12.2119130299 4.5513615108
H 6.7216339376 12.0988801329 5.3885217429
H 6.4727409130 12.2740096294 3.9523465009
O 3.3448056733 1.1340767640 3.3111881418
H 2.6981665750 1.6419212363 2.8147243368
H 4.1864946406 1.5292364250 3.0278028764
O 6.2416300017 1.2586549677 13.6715218650
H 6.7759457918 1.2159497889 12.8416459338
H 5.4626698534 1.7813644160 13.4824628500
O 10.5770239145 7.6188579767 5.2239442383
H 10.2733401006 7.6987642618 4.2767617397
H 11.5205822577 7.8974638130 5.2659631241
O 8.0379332171 11.7752233403 8.1200064428
H 8.2446118769 11.6327497054 9.0627606602
H 8.8806241729 12.0296323119 7.7337030681
O 5.3473083488 6.2854821239 8.3927413737
H 5.5975752717 5.3617765815 8.3978339445
H 5.1758169976 6.5185337593 7.4305431048
O 11.7355511612 4.7014142493 8.1313543980
H 12.0101806546 4.9232334649 9.0762867719
H 11.4787397248 5.5607178687 7.7189835069
O 12.1797237213 5.8137120688 2.1004370265
H 11.2807242764 5.5297203143 1.7839152926
H 11.9333795135 6.7934311704 2.3037647927
O 2.5130222528 2.8250540599 11.3860311797
H 1.6114117077 2.6564294344 11.6607028830
H 2.3747640410 2.7718439048 10.4174446597
O 1.6539364795 2.7951881549 1.9364378732
H 0.7305404807 3.0382000310 1.7518845858
H 1.9909480875 3.5827292684 2.4360608848
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
CONN_FILE_NAME topology_atoms_WAT.psf
NMOL 63
&END MOLECULE
&END MOL_SET
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
|
