&GLOBAL
  PRINT_LEVEL LOW
  PROJECT interface
  RUN_TYPE MD
  WALLTIME 17000000
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1
    TEMPERATURE 300.0
    TIMESTEP 0.5
    &PRINT
      &ENERGY
      &END ENERGY
    &END PRINT
    &THERMOSTAT
      &NOSE
        LENGTH 3
        MTS 2
        TIMECON 2000
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &FORCES OFF
    &END FORCES
    &RESTART
      &EACH
        MD 1000
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY
      &EACH
        MD 200
      &END EACH
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/acn.pot
      &BOND
        ATOMS HC CT
        K 0.3296890432 -0.5218235500 0.4290887413
        KIND QUARTIC
        R0 2.0715
      &END BOND
      &CHARGE
        ATOM YC
        CHARGE 0.48
      &END CHARGE
      &CHARGE
        ATOM I1
        CHARGE -1.0
      &END CHARGE
      &CHARGE
        ATOM CT
        CHARGE -0.48
      &END CHARGE
      &CHARGE
        ATOM YN
        CHARGE -0.531
      &END CHARGE
      &CHARGE
        ATOM HC
        CHARGE 0.177
      &END CHARGE
      &CHARGE
        ATOM TI
        CHARGE 2.0824117312
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -1.04121
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS HC O
          EPSILON 3.0923
          RCUT 15.00
          SIGMA 2.9048921595
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS HC TI
          EPSILON 1.03869
          RCUT 15.00
          SIGMA 2.6129375740
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS YC O
          EPSILON 1.20623
          RCUT 15.00
          SIGMA 4.4230034810
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS YC TI
          EPSILON 2.97184
          RCUT 15.00
          SIGMA 2.6734175168
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS YN O
          EPSILON 1.47088
          RCUT 15.00
          SIGMA 4.3028848872
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS YN TI
          EPSILON 0.352899
          RCUT 15.00
          SIGMA 4.1319025644
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS CT O
          EPSILON 2.93582
          RCUT 15.00
          SIGMA 1.6818063234
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS CT TI
          EPSILON 3.65529
          RCUT 15.00
          SIGMA 4.1347358579
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS I1 O
          EPSILON 0.0000000
          RCUT 1.00
          SIGMA 3.000000000000
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS I1 TI
          EPSILON 0.0000000
          RCUT 1.00
          SIGMA 3.000000000000
        &END LENNARD-JONES
        &WILLIAMS
          A 196786806.1720000034
          ATOMS Ti O
          B 5.154639175257731959
          C 146103.0407276
          RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          A 137236296.486
          ATOMS O O
          B 4.273504273504273504
          C 350688.130326
          RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          A 361134323.34
          ATOMS Ti Ti
          B 6.493506493506493506
          C 60923.637672
          RCUT 10.0
        &END WILLIAMS
      &END NONBONDED
      &SPLINE
        EMAX_SPLINE 1000
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .35
        EWALD_TYPE spme
        GMAX 24 24 40
      &END EWALD
    &END POISSON
    &PRINT
      &FF_INFO
      &END FF_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 22.692 20.4539964 40.16
    &END CELL
    &COORD
      Ti 0. 0. -7.583 1
      O -8.036432E-8 1.8385214 -6.85123 4
      YC -11.04517 -10.02431 6.408567 ACN
      CT -10.00833 -9.098343 7.020560 ACN
      YN -11.96169 -10.54267 5.954522 ACN
      HC -9.136765 -9.758293 7.252505 ACN
      HC -9.790688 -8.318348 6.329801 ACN
      HC -10.40202 -8.723755 7.938682 ACN
    &END COORD
    &KIND TI
      ELEMENT Ti
    &END KIND
    &KIND I1
      ELEMENT I
      MASS 4.0
    &END KIND
    &KIND YC
      ELEMENT C
    &END KIND
    &KIND YN
      ELEMENT N
    &END KIND
    &KIND HC
      ELEMENT H
    &END KIND
    &KIND CT
      ELEMENT C
    &END KIND
    &TOPOLOGY
      CONNECTIVITY GENERATE
      ! check the charges of Ti
      &DUMP_PSF
      &END DUMP_PSF
      ! CONNECTIVITY PSF
      ! CONN_FILE topology.psf
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
