&GLOBAL
  PRINT_LEVEL LOW
  PROJECT 12_exvdw_12_exei
  RUN_TYPE ENERGY
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1000
    TEMPERATURE 300.0
    TIMESTEP 0.1
    &BAROSTAT
      PRESSURE 1.0
      TIMECON 1000
    &END BAROSTAT
    &PRINT
      &ENERGY
        &EACH
          MD 5
        &END EACH
      &END ENERGY
      &PROGRAM_RUN_INFO
        &EACH
          MD 5
        &END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
    &SHELL
      TEMPERATURE 25.0
      TEMP_TOL 25.0
    &END SHELL
    &THERMOSTAT
      REGION MOLECULE
      TYPE NOSE
      &NOSE
        LENGTH 3
        MTS 2
        TIMECON 5
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &CELL
      &EACH
        MD 10
      &END EACH
    &END CELL
    &RESTART
      &EACH
        MD 1000
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 1000
      &END EACH
    &END RESTART_HISTORY
    &SHELL_TRAJECTORY
      &EACH
        MD 1
      &END EACH
    &END SHELL_TRAJECTORY
    &SHELL_VELOCITIES OFF
    &END SHELL_VELOCITIES
    &TRAJECTORY
      &EACH
        GEO_OPT 1
        MD 1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  #  STRESS_TENSOR ANALYTICAL
  &MM
    &FORCEFIELD
      &BEND
        ATOMS O Si O
        K 0.07707
        KIND HARMONIC
        THETA0 1.91061
        ## Si-O-Si  0.07707  1.91061  0.0-1.8/0.0-1.8/0.0-3.2
      &END BEND
      &BOND
        ATOMS Si O
        K 0.00
        KIND HARMONIC
        R0 1.0
        # Just a fake bond term
      &END BOND
      &CHARGE
        ATOM Si
        CHARGE +4.0
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS Si Si
          EPSILON 0.0
          RCUT 1.0
          SIGMA 3.12619
          ## Lennard-Jones  e  rho(A)
          ## Ow-Ow  131.00029  3.12619  0.0-12.0
        &END LENNARD-JONES
        &WILLIAMS
          A [eV] 1283.90700
          ATOMS Si O
          B [angstrom^-1] 3.11993
          C [eV*angstrom^6] 10.66158
          RCUT 12.0
          ##V(r) = A*EXP(-B*r) - C / r^6 .
          ## Si-O  1283.90700  3.11993  10.66158
        &END WILLIAMS
        &WILLIAMS
          A [eV] 22764.00000
          ATOMS O O
          B [angstrom^-1] 3.11993
          C [eV*angstrom^6] 27.87900
          RCUT 12.0
          ##V(r) = A*EXP(-B*r) - C / r^6 .
          ##Osi-Osi  22764.00000  3.11993  27.87900
        &END WILLIAMS
      &END NONBONDED
      ############################## shells ################3
      &SHELL O
        CORE_CHARGE 0.87
        MASS_FRACTION 0.2
        MAX_DISTANCE 0.1
        SHELL_CHARGE -2.87
        SPRING [eV*angstrom^-2] 74.92
      &END SHELL
      &SPLINE
        EMAX_SPLINE 1000.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .35
        EWALD_TYPE spme
        GMAX 20
        O_SPLINE 6
      &END EWALD
    &END POISSON
    &PRINT
      &FF_INFO ON
      &END FF_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 10 10 10
    &END CELL
    &PRINT
      &TOPOLOGY_INFO
        UTIL_INFO
      &END TOPOLOGY_INFO
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY PSF
      CONN_FILE_NAME ../sample_psf/sio2.psf
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/sio2.xyz
      EXCLUDE_EI 1-2
      EXCLUDE_VDW 1-2
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
