&GLOBAL
  PRINT_LEVEL LOW
  PROJECT 2gly_DIIS-SM
  RUN_TYPE BAND
&END GLOBAL

&MOTION
  &BAND
    BAND_TYPE SM
    NPROC_REP 1
    #NUMBER_OF_REPLICA 10
    NUMBER_OF_REPLICA 11
    ROTATE_FRAMES F
    &CONVERGENCE_CONTROL
      #MAX_DR 0.01
      MAX_FORCE 0.001
      #RMS_DR 0.02
      RMS_FORCE 0.0005
    &END CONVERGENCE_CONTROL
    &CONVERGENCE_INFO
    &END CONVERGENCE_INFO
    &OPTIMIZE_BAND
      OPT_TYPE DIIS
      &DIIS
        MAX_STEPS 20
        MAX_STEPSIZE 1.0
        NO_LS
        N_DIIS 3
        STEPSIZE 0.5
      &END DIIS
    &END OPTIMIZE_BAND
    &PROGRAM_RUN_INFO
    &END PROGRAM_RUN_INFO
    &REPLICA
      COORD_FILE_NAME ../amber/MOL.0.xyz
    &END REPLICA
    &REPLICA
      COORD_FILE_NAME ../amber/MOL.1.xyz
    &END REPLICA
    &REPLICA
      COORD_FILE_NAME ../amber/MOL.2.xyz
    &END REPLICA
    &REPLICA
      COORD_FILE_NAME ../amber/MOL.3.xyz
    &END REPLICA
    &REPLICA
      COORD_FILE_NAME ../amber/MOL.4.xyz
    &END REPLICA
  &END BAND
  &PRINT
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../amber/mol.pot
      &SPLINE
        EMAX_ACCURACY 1.0
        EMAX_SPLINE 1.0E10
        EPS_SPLINE 1.0E-4
        R0_NB [bohr] 0.0001
        RCUT_NB 20.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .36
        EWALD_TYPE ewald
        GMAX 29
      &END EWALD
    &END POISSON
    &PRINT
      &FF_INFO
        SPLINE_INFO
      &END FF_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 30.0 30.0 30.0
    &END CELL
    &TOPOLOGY
      CHARGE_BETA
      CONNECTIVITY UPSF
      CONN_FILE_NAME ../amber/mol.psf
      COORDINATE PDB
      COORD_FILE_NAME ../amber/mol.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
