exercises:2016_summer_school:qmmm
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exercises:2016_summer_school:qmmm [2016/08/25 08:26] – mwatkins | exercises:2016_summer_school:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Here is the example file for KCl from the lecture | Here is the example file for KCl from the lecture | ||
- | <code cp2k> | + | A full tar ball is here {{exercises: |
+ | |||
+ | <code cp2k input.inp> | ||
@SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment | @SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment | ||
Line 88: | Line 90: | ||
#analytic stress tensor not available, I think | #analytic stress tensor not available, I think | ||
@include motion.inc | @include motion.inc | ||
+ | </ | ||
+ | |||
+ | and includes as separate files, using the @include macro, for the QS, MM and motion sections | ||
+ | |||
+ | <code cp2k QS.inc> | ||
+ | &DFT | ||
+ | BASIS_SET_FILE_NAME BASIS_MOLOPT | ||
+ | POTENTIAL_FILE_NAME GTH_POTENTIALS | ||
+ | &MGRID | ||
+ | COMMENSURATE | ||
+ | CUTOFF 150 | ||
+ | &END MGRID | ||
+ | &QS | ||
+ | EPS_DEFAULT 1.0E-12 | ||
+ | &END QS | ||
+ | &SCF | ||
+ | EPS_SCF 1.0E-06 | ||
+ | MAX_SCF 26 | ||
+ | SCF_GUESS RESTART | ||
+ | &OT | ||
+ | MINIMIZER CG | ||
+ | PRECONDITIONER FULL_SINGLE_INVERSE | ||
+ | ENERGY_GAP 0.001 | ||
+ | &END OT | ||
+ | & | ||
+ | EPS_SCF 1.0E-05 | ||
+ | &END OUTER_SCF | ||
+ | &END SCF | ||
+ | &XC | ||
+ | & | ||
+ | &END XC_FUNCTIONAL | ||
+ | &END XC | ||
+ | |||
+ | & | ||
+ | NLUMO 10 | ||
+ | | ||
+ | & | ||
+ | & | ||
+ | | ||
+ | & | ||
+ | &END PRINT | ||
+ | &END DFT | ||
+ | </ | ||
+ | |||
+ | <code cp2k MM.inc> | ||
+ | &MM | ||
+ | & | ||
+ | &CHARGE | ||
+ | ATOM K | ||
+ | | ||
+ | &END CHARGE | ||
+ | &CHARGE | ||
+ | ATOM Cl | ||
+ | | ||
+ | &END CHARGE | ||
+ | & | ||
+ | & | ||
+ | atoms K Cl | ||
+ | A [eV] 4117.9 | ||
+ | B [angstrom^-1] 3.2808 | ||
+ | C [eV*angstrom^6] 0.0 | ||
+ | RCUT [angstrom] 3.0 | ||
+ | &END WILLIAMS | ||
+ | & | ||
+ | atoms Cl Cl | ||
+ | A [eV] 1227.2 | ||
+ | B [angstrom^-1] 3.1114 | ||
+ | C [eV*angstrom^6] 124.0 | ||
+ | RCUT [angstrom] 3.0 | ||
+ | &END WILLIAMS | ||
+ | & | ||
+ | atoms K K | ||
+ | A [eV] 3796.9 | ||
+ | B [angstrom^-1] 3.84172 | ||
+ | C [eV*angstrom^6] 124.0 | ||
+ | RCUT [angstrom] 3.0 | ||
+ | &END WILLIAMS | ||
+ | &END NONBONDED | ||
+ | &END FORCEFIELD | ||
+ | & | ||
+ | &EWALD | ||
+ | EWALD_TYPE spme | ||
+ | ALPHA .44 | ||
+ | GMAX 40 | ||
+ | &END EWALD | ||
+ | &END POISSON | ||
+ | &END MM | ||
+ | </ | ||
+ | |||
+ | <code cp2k motion.inc> | ||
+ | &MOTION | ||
+ | & | ||
+ | | ||
+ | &END | ||
+ | & | ||
+ | & | ||
+ | LIST 1..16 | ||
+ | | ||
+ | | ||
+ | & | ||
+ | &END CONSTRAINT | ||
+ | &END MOTION | ||
+ | </ | ||
+ | |||
+ | <code xyz kcl.xyz> | ||
+ | 48 | ||
+ | |||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
</ | </ |
exercises/2016_summer_school/qmmm.1472113610.txt.gz · Last modified: 2020/08/21 10:15 (external edit)