
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      parm_file_name sample_pot/butane.pot
      parmtype CHM
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 30.0 30.0 30.0
    &END CELL
    &TOPOLOGY
      CHARGE_BETA
      COORD_FILE_NAME sample_pdb/C11H24.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW

  PROJECT undecane
  RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
  &GEO_OPT
    MAX_ITER 0
    OPTIMIZER BFGS
  &END GEO_OPT
&END MOTION
