&GLOBAL
  PROJECT md_npt_ia
  RUN_TYPE md
  &PRINT DEBUG
  &END PRINT
&END GLOBAL

&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      MOLNAME u
    &END FIXED_ATOMS
    &G3X3
      ATOMS 1 2 3
      DISTANCES 1.808845716 1.808845716 2.860856174
      MOLNAME WAT  !To be specified in the coord.inc file
    &END G3X3
  &END CONSTRAINT
  &MD
    ENSEMBLE NPT_IA
    STEPS 3
    TEMPERATURE 298
    TIMESTEP 1
    &BAROSTAT
      PRESSURE 1
    &END BAROSTAT
    &THERMOSTAT
      REGION GLOBAL
      TYPE CSVR
      &CSVR
        TIMECON 9.9999999999999986E+01
      &END CSVR
    &END THERMOSTAT
  &END MD
  &PRINT
    &STRUCTURE_DATA Low
      POSITION 1
    &END STRUCTURE_DATA
    &TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END TRAJECTORY
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  STRESS_TENSOR Analytical
  &MM
    &FORCEFIELD
      IGNORE_MISSING_CRITICAL_PARAMS T
      MULTIPLE_POTENTIAL .TRUE.
      &CHARGE
        ATOM H
        CHARGE 0.5190
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -1.038
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS O O
          EPSILON [kcalmol] 0.1825
          RCUT 10
          SIGMA [nm] 3.234E-01
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS Au O
          EPSILON [kcalmol] 0.1825
          RCUT 10
          SIGMA [nm] 3.234E-01
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS Au H
          EPSILON [kcalmol] 0.1825
          RCUT 10
          SIGMA [nm] 3.234E-01
        &END LENNARD-JONES
      &END NONBONDED
      &SPLINE
        EMAX_SPLINE 10
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        GMAX 36 36 36  !About box size
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 32.419 32.862 31.318  !Change
      ALPHA_BETA_GAMMA 90 90 90  !Change
      PERIODIC XYZ
    &END CELL
    &COORD
      @INCLUDE "coord-npt_ia.inc"
    &END COORD
    &TOPOLOGY
      &GENERATE
        BONDPARM_FACTOR 0.1
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
