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

&MOTION
  &PRINT
   &STRUCTURE_DATA Low
     POSITION 1
   &END 
   &TRAJECTORY
     &EACH
       MD 1
     &END EACH
   &END TRAJECTORY
  &END PRINT
  &CONSTRAINT
    &FIXED_ATOMS
      Molname u
    &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 NPT_IA
    STEPS 3 
    TIMESTEP 1
    &THERMOSTAT
       TYPE  CSVR
       REGION  GLOBAL
       &CSVR
         TIMECON     9.9999999999999986E+01
       &END CSVR
    &END THERMOSTAT
    &BAROSTAT
      PRESSURE 1
    &END BAROSTAT
    TEMPERATURE 298
  &END MD
&END MOTION

&FORCE_EVAL
   METHOD FIST
   STRESS_TENSOR Analytical
   &MM
    &FORCEFIELD
     MULTIPLE_POTENTIAL .TRUE.
     &SPLINE
       EMAX_SPLINE 10
     &END SPLINE
     IGNORE_MISSING_CRITICAL_PARAMS T
     &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
          SIGMA [nm] 3.234E-01
          RCUT 10
        &END LENNARD-JONES
                &LENNARD-JONES
          atoms Au O
          EPSILON [kcalmol] 0.1825
          SIGMA [nm] 3.234E-01
          RCUT 10
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms Au H
          EPSILON [kcalmol] 0.1825
          SIGMA [nm] 3.234E-01
          RCUT 10
        &END LENNARD-JONES
     &END NONBONDED
    &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

