&GLOBAL
  IOLEVEL LOW
  PROJECT acn
  RUN_TYPE md
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NPT_I
    STEPS 5
    TEMPERATURE 300
    TIMESTEP 0.5
    &BAROSTAT
      PRESSURE 0.
      TIMECON 1000
    &END BAROSTAT
    &THERMOSTAT
      &NOSE
        LENGTH 3
        MTS 2
        TIMECON 1000
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD FIST
  STRESS_TENSOR ANALYTICAL
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/acn.pot
      &CHARGE
        ATOM CT
        CHARGE -0.479
      &END CHARGE
      &CHARGE
        ATOM YC
        CHARGE 0.481
      &END CHARGE
      &CHARGE
        ATOM YN
        CHARGE -0.532
      &END CHARGE
      &CHARGE
        ATOM HC
        CHARGE 0.177
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE SPME
        GMAX 32
        O_SPLINE 6
      &END EWALD
    &END POISSON
    &PRINT
      &FF_INFO
        SPLINE_DATA
      &END FF_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 27.0 27.0 27.0
    &END CELL
    &TOPOLOGY
      CONNECTIVITY GENERATE
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/acn.pdb
      MOL_CHECK
      &DUMP_PDB
      &END DUMP_PDB
      &DUMP_PSF
      &END DUMP_PSF
      &GENERATE
        BONDPARM_FACTOR 1.31
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
