#CPQA DEPENDS water_1.inp

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      parm_file_name ../sample_pot/water.pot
      parmtype CHM
      &CHARGE
        ATOM OT
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM HT
        CHARGE 0.4238
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../sample_pdb/water_1.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT water_1
  RUN_TYPE md
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TIMESTEP 2.5
    TEMPERATURE 298
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 1
      &END
    &END
  &END
&END MOTION
&EXT_RESTART
  EXTERNAL_FILE water_1-1.restart
  RESTART_BAROSTAT .FALSE.
  RESTART_BAROSTAT_THERMOSTAT .FALSE.
  RESTART_CELL .FALSE.
  RESTART_THERMOSTAT .FALSE.
  RESTART_POS
  RESTART_RANDOMG .FALSE.
  RESTART_VEL  FALSE
&END
