&GLOBAL
  PRINT_LEVEL LOW
  PROJECT GLYGLY
  RUN_TYPE BAND
&END GLOBAL

&EXT_RESTART
  RESTART_FILE_NAME GLYGLY-1.restart
&END EXT_RESTART

&MOTION
  &BAND
    BAND_TYPE IT-NEB
    K_SPRING 0.05
    NPROC_REP 1
    NUMBER_OF_REPLICA 5
    ROTATE_FRAMES T
    &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 MD
      &MD
        MAX_STEPS 5
        TEMPERATURE 100.0
        TIMESTEP 0.5
        &VEL_CONTROL
          ANNEALING 0.95
          PROJ_VELOCITY_VERLET T
        &END VEL_CONTROL
        #&TEMP_CONTROL
        #  TEMPeRATURE 100.0
        #  TEMP_TOL 50.
        #  TEMP_TOL_STEPS 100
        #&END
      &END MD
    &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

#CPQA DEPENDS 2gly_IT-NEB.inp
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../amber/mol.pot
      &SPLINE
        EMAX_ACCURACY 500.0
        EMAX_SPLINE 1.0E10
        EPS_SPLINE 1.0E-6
        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
