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&GLOBAL
PRINT_LEVEL LOW
PROJECT bias_template
RUN_TYPE MC
&END GLOBAL
&MOTION
&MC
ENSEMBLE TRADITIONAL
ETA 0.0
IPRINT 1
LBIAS no
LSTOP no
NMOVES 1
NSTEP 1
PRESSURE 1.013
RESTART no
RESTART_FILE_NAME mc_restartb_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 500.0
&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 0.0
PMTRAION 0.20
PMTRANS 0.75
PMVOLUME 0.0
&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 FIST
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.0
THETA0 1.82422
&END BEND
&BOND
ATOMS O H
K 0.0
R0 1.844
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
ATOMS O O
EPSILON 78.19580
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&LENNARD-JONES
ATOMS O H
EPSILON 0.0
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&LENNARD-JONES
ATOMS H H
EPSILON 0.0
RCUT 5.480
SIGMA 3.1655
&END LENNARD-JONES
&END NONBONDED
&SPLINE
EMAX_SPLINE 1000000.0
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA 0.25
EWALD_ACCURACY 1.0E-6
EWALD_TYPE ewald
GMAX 25
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
ABC 13.7151207699 13.7151207699 13.7151207699
&END CELL
&COORD
O 11.667599837210 7.964352234664 0.059453614019
H 10.873359634781 8.005423314626 0.665667823055
H 11.364979095795 7.770411108906 -0.873716837951
O 2.314161441602 5.011228167767 2.784706973673
H 1.663128370368 5.686998340596 3.130381117447
H 2.659721328394 5.306531429441 1.893985965664
O 10.262864742466 5.548805003571 11.360725453725
H 10.424041748648 4.666485986338 11.802918991113
H 9.436479204754 5.494708086386 10.800225647804
O 5.937092785694 12.752770338234 7.554822749656
H 6.459679552548 12.731874699056 8.407152758147
H 6.560379344025 12.890048310674 6.784973290144
O 1.052476316752 3.192494253568 0.284763135867
H 1.009686510209 3.892635795528 0.997483876183
H 1.385134340137 3.601676794269 -0.564888471374
O 11.621014134223 7.899470257763 6.835708666826
H 10.723243819476 8.290315257093 7.038806299646
H 12.107936378358 8.496446358905 6.198114886544
O 3.255054397643 5.532098285916 13.500752220167
H 3.169785700155 4.860242146843 12.764995074351
H 3.889107504717 6.253294143532 13.221731148935
&END COORD
&TOPOLOGY
CONNECTIVITY MOL_SET
&MOL_SET
&MOLECULE
CONN_FILE_NAME topology_atoms_WAT.psf
NMOL 7
&END MOLECULE
&END MOL_SET
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
|
