&GLOBAL
  PROJECT acetone
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD FIST
  &MM
    &NEIGHBOR_LISTS
      VERLET_SKIN [angstrom] 2.0
    &END NEIGHBOR_LISTS
    &FORCEFIELD

      &BOND
        ATOMS CGO RES
        KIND AMBER
        K [angstrom^-2kcalmol] 0.0
        R0 [angstrom] 1.800
      &END BOND
    
      &NONBONDED
        &TABPOT
          ATOMS CGO CGO
          PARM_FILE_NAME Pair_none.table
        &END TABPOT
        &TABPOT
          ATOMS RES RES
          PARM_FILE_NAME Pair_RES-RES.table
        &END TABPOT
        &TABPOT
          ATOMS CGO RES
          PARM_FILE_NAME Pair_none.table
        &END TABPOT
      &END NONBONDED
    
      &SPLINE
        EMAX_SPLINE 1E9
        EPS_SPLINE 1E-6
        R0_NB 1.0
        RCUT_NB  20.0
      &END SPLINE
    &END FORCEFIELD

    &POISSON
      &EWALD
        EWALD_TYPE NONE
      &END EWALD
    &END POISSON

  &END MM
 
  &SUBSYS
    &CELL
      ABC [angstrom] 41.5 41.5 41.5
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME ../sample_xyz/acetone_cg.xyz
      MOL_CHECK TRUE
      CONN_FILE_FORMAT PSF
      CONN_FILE_NAME ../sample_psf/acetone_cg.psf
    &END TOPOLOGY

    &KIND CGO
        ELEMENT O
    &END KIND
    &KIND RES
        ELEMENT H
        MASS 42.08
    &END KIND

  &END SUBSYS
&END FORCE_EVAL



