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157 lines
4 KiB
Text
157 lines
4 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT bias_template
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RUN_TYPE MC
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&END GLOBAL
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&MOTION
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&MC
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ENSEMBLE TRADITIONAL
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ETA 0.0
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IPRINT 1
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LBIAS no
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LSTOP no
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NMOVES 1
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NSTEP 1
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PRESSURE 1.013
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RESTART no
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RESTART_FILE_NAME mc_restartb_1
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TEMPERATURE 398.0
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VIRIAL_TEMPS 300.0
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&AVBMC
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AVBMC_ATOM 1
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AVBMC_RMAX 5.0
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AVBMC_RMIN 1.0
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PBIAS 0.5
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&END AVBMC
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&MAX_DISPLACEMENTS
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&BOX_DISPLACEMENTS
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RMVOLUME 500.0
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&END BOX_DISPLACEMENTS
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&MOL_DISPLACEMENTS
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RMANGLE 3.0
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RMBOND 0.074
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RMDIHEDRAL 3.0
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RMROT 26.0
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RMTRANS 0.38
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&END MOL_DISPLACEMENTS
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&END MAX_DISPLACEMENTS
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&MOVE_PROBABILITIES
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PMAVBMC 0.0
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PMHMC 0.0
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PMSWAP 0.0
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PMTRAION 0.20
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PMTRANS 0.75
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PMVOLUME 0.0
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&BOX_PROBABILITIES
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PMHMC_BOX 1.0
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PMVOL_BOX 1.0
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&END BOX_PROBABILITIES
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&MOL_PROBABILITIES
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PMAVBMC_MOL 1.0
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PMROT_MOL 1.0
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PMSWAP_MOL 1.0
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PMTRAION_MOL 1.0
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PMTRANS_MOL 1.0
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&END MOL_PROBABILITIES
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&END MOVE_PROBABILITIES
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&MOVE_UPDATES
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IUPTRANS 100
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IUPVOLUME 100
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&END MOVE_UPDATES
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&END MC
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&END MOTION
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&FORCE_EVAL
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METHOD FIST
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&MM
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&FORCEFIELD
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&BEND
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ATOMS H O H
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K 0.0
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THETA0 1.82422
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&END BEND
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&BOND
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ATOMS O H
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K 0.0
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R0 1.844
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&END BOND
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&CHARGE
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ATOM O
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM H
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CHARGE 0.4238
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS O O
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EPSILON 78.19580
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RCUT 5.480
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SIGMA 3.1655
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS O H
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EPSILON 0.0
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RCUT 5.480
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SIGMA 3.1655
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS H H
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EPSILON 0.0
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RCUT 5.480
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SIGMA 3.1655
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&END LENNARD-JONES
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&END NONBONDED
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&SPLINE
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EMAX_SPLINE 1000000.0
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&END SPLINE
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&END FORCEFIELD
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&POISSON
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&EWALD
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ALPHA 0.25
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EWALD_ACCURACY 1.0E-6
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EWALD_TYPE ewald
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GMAX 25
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&END EWALD
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&END POISSON
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&END MM
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&SUBSYS
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&CELL
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ABC 13.7151207699 13.7151207699 13.7151207699
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&END CELL
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&COORD
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O 11.667599837210 7.964352234664 0.059453614019
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H 10.873359634781 8.005423314626 0.665667823055
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H 11.364979095795 7.770411108906 -0.873716837951
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O 2.314161441602 5.011228167767 2.784706973673
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H 1.663128370368 5.686998340596 3.130381117447
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H 2.659721328394 5.306531429441 1.893985965664
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O 10.262864742466 5.548805003571 11.360725453725
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H 10.424041748648 4.666485986338 11.802918991113
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H 9.436479204754 5.494708086386 10.800225647804
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O 5.937092785694 12.752770338234 7.554822749656
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H 6.459679552548 12.731874699056 8.407152758147
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H 6.560379344025 12.890048310674 6.784973290144
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O 1.052476316752 3.192494253568 0.284763135867
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H 1.009686510209 3.892635795528 0.997483876183
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H 1.385134340137 3.601676794269 -0.564888471374
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O 11.621014134223 7.899470257763 6.835708666826
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H 10.723243819476 8.290315257093 7.038806299646
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H 12.107936378358 8.496446358905 6.198114886544
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O 3.255054397643 5.532098285916 13.500752220167
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H 3.169785700155 4.860242146843 12.764995074351
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H 3.889107504717 6.253294143532 13.221731148935
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&END COORD
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&TOPOLOGY
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CONNECTIVITY MOL_SET
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&MOL_SET
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&MOLECULE
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CONN_FILE_NAME topology_atoms_WAT.psf
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NMOL 7
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&END MOLECULE
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&END MOL_SET
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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