#CPQA DEPENDS deca_ala4.inp

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      parm_file_name ../sample_pot/deca_ala.pot
      parmtype CHM
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .36
        GMAX 29
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 50.0 50.0 50.0
    &END CELL
    &TOPOLOGY
      CHARGE_BETA
      COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
      COORDINATE PDB
      PARA_RES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT deca_ala_ref3
  RUN_TYPE md
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE REFTRAJ
    STEPS 11
    &REFTRAJ
      TRAJ_FILE_NAME deca_ala4-pos-1.xyz
      CELL_FILE_NAME deca_ala4-1.cell
      VARIABLE_VOLUME
      FIRST_SNAPSHOT 3
      LAST_SNAPSHOT 11
      STRIDE 3
      EVAL_ENERGY_FORCES T
    &END
  &END MD
  &PRINT
    &TRAJECTORY
      FILENAME =reftraj2.xyz
    &END
  &END
&END MOTION
