&GLOBAL
  PROJECT md_gal19
  RUN_TYPE energy
&END GLOBAL

&MOTION
  &PRINT
   &TRAJECTORY
     &EACH
       MD 1
     &END EACH
   &END TRAJECTORY
  &END PRINT
  &CONSTRAINT
    &FIXED_ATOMS
      LIST 1..192 !Pt atoms
    &END FIXED_ATOMS
    &G3X3
      DISTANCES 1.808845716 1.808845716 2.860856174
      MOLNAME WAT !To be specified in the coord.inc file
      ATOMS 1 2 3
    &END G3X3
  &END CONSTRAINT
  &MD
    ENSEMBLE NVT
    STEPS 10
    TIMESTEP 2
    &THERMOSTAT
    &END THERMOSTAT
    TEMPERATURE 298
  &END MD
&END MOTION

&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER  1 2 3
&END MULTIPLE_FORCE_EVALS

&FORCE_EVAL
  METHOD MIXED
  &MIXED
    GROUP_PARTITION 1 1
  # MIXING_TYPE LINEAR_COMBINATION
   MIXING_TYPE GENMIX
   &GENERIC
     # X: Energy force_eval 2
     # Y: Energy force_eval 3
     MIXING_FUNCTION X+Y
     VARIABLES X Y
   &END
  &END
  &SUBSYS
    &CELL
      ABC  16.8721334845359721 19.4822616182002832 75
      ALPHA_BETA_GAMMA 90 90 90
      PERIODIC  XYZ
    &END CELL
    &COORD
      @INCLUDE "coord-gal19.inc"
    &END COORD
    &TOPOLOGY
     &GENERATE
       BONDPARM_FACTOR 0.95
     &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

&FORCE_EVAL
   METHOD FIST
   &MM
    &FORCEFIELD
     MULTIPLE_POTENTIAL .TRUE.
     IGNORE_MISSING_CRITICAL_PARAMS T
     &SPLINE
       EMAX_SPLINE 10
     &END SPLINE
     &CHARGE
       ATOM O
       CHARGE -0.830
     &END CHARGE
     &CHARGE
       ATOM Pt
       CHARGE 0.0
     &END CHARGE
     &CHARGE
       ATOM H
       CHARGE 0.415
     &END CHARGE
     &NONBONDED
        &LENNARD-JONES
          atoms O O
          EPSILON [kcalmol] 0.102
          SIGMA [angstrom] 3.188
          RCUT 10
        &END LENNARD-JONES
     &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        GMAX 17 20 75 !About box dimensions
      &END EWALD
    &END POISSON
  &END MM
&END FORCE_EVAL


&FORCE_EVAL
   METHOD FIST
   &MM
    &FORCEFIELD
     &SPLINE
       EMAX_SPLINE 10
     &END SPLINE
     IGNORE_MISSING_CRITICAL_PARAMS T
     &NONBONDED
      &GAL19
         ATOMS  Pt O
         METALS Pt Cu
         RCUT 8
         epsilon 17.3927912218
         bxy .8941304
         bz .1295121
         r 2.4120767 4.0
         a1 35.2466895952
         a2 12.8710527902
         a3 -5.5830632106
         a4 3.13229216299
         A 26445.8258883
         B 3.7168091
         C 917.455856665695
         Fit_express FALSE
         &GCN
          @INCLUDE "gcn.inc"
         &END GCN
      &END GAL19
      &WILLIAMS
         ATOMS Pt H
         RCUT 8
         B 1/.347004
         A [kcalmol] 3010.3280558906
         C 0.0
      &END WILLIAMS
     &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        GMAX 17 20 75 !About box size
      &END EWALD
    &END POISSON
  &END MM
&END FORCE_EVAL
