cp2k 2.4.0-2 / usr / share / doc / cp2k / examples / H2O-qmmm-gauss-10.inp

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/usr/share/doc/cp2k/examples/H2O-qmmm-gauss-10.inp is in cp2k 2.4.0-2.

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&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 20
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.
        R0 1.8
      &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 78.198
          SIGMA 3.166
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms O H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms H H
          EPSILON 0.0
          SIGMA 3.30523
          RCUT 11.4
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .44
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    ECOUPL GAUSS
    NOCOMPATIBILITY
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100
    &END INTERPOLATOR
    &MM_KIND H
      RADIUS 0.44
    &END MM_KIND
    &MM_KIND O
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND H
      MM_INDEX 2
      MM_INDEX 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
  # 
  # QM_KINDS
  # 
  # 
  # MM_KINDS
  # 
  # 
  &END QMMM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
   O     0.000000     0.000000     0.000000    H2O1
   H     0.000000     0.000000     1.000000    H2O1
   H     0.942809     0.000000    -0.333333    H2O1
   O    -1.617979    -0.948062    -2.341650    H2O2
   H    -2.529195    -1.296822    -2.122437    H2O2
   H    -1.534288    -0.833088    -3.331486    H2O2
   O    -1.447990     2.117783     1.555094    H2O3
   H    -1.501128     2.645178     2.403050    H2O3
   H    -2.090603     1.352766     1.597519    H2O3
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-qmmm-gauss-10
  PRINT_LEVEL MEDIUM
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1
    TIMESTEP 0.5
    TEMPERATURE 298
  &END MD
&END MOTION

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