&GLOBAL
  BLACS_GRID SQUARE
  PREFERRED_FFT_LIBRARY FFTW
  PRINT_LEVEL LOW
  PROGRAM_NAME CP2K
  PROJECT H2OandI-dangchang
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &CONSTRAINT
    CONSTRAINT_INIT T
    ROLL_TOLERANCE 1.0000000000000000E-10
    SHAKE_TOLERANCE 9.9999999999999982E-13
    &G3X3
      ATOMS 1 2 3
      DISTANCES 1.808845716 1.808845716 2.860459332
      INTERMOLECULAR FALSE
      MOLECULE 1
    &END G3X3
    &VIRTUAL_SITE
      ATOMS 4 2 1 3
      INTERMOLECULAR FALSE
      MOLECULE 1
      PARAMETERS 0.18348396 0.18348396
    &END VIRTUAL_SITE
  &END CONSTRAINT
  &MD
    ENSEMBLE NVE
    STEPS 1
    TEMPERATURE 300.0
    TIMESTEP 1.0
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &BEND
        ATOMS HW OW HW
        !K          [rad^2kjmol] 627.600
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BEND
        ATOMS HW OW MW
        !K          [rad^2kjmol]  418.400
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 54.750
      &END BEND
      &BEND
        ATOMS MW HW OW
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BEND
        ATOMS MW HW HW
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BEND
        ATOMS OW HW HW
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BEND
        ATOMS OW MW HW
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BEND
        ATOMS HW MW HW
        K [rad^2kjmol] 0.000
        KIND G87
        THETA0 [deg] 109.500
      &END BEND
      &BOND
        ATOMS OW HW
        K [nm^-2kjmol] 502080.0
        KIND G87
        !K      [nm^-2kjmol] 0.0
        R0 [nm] 0.09572
      &END BOND
      &BOND
        ATOMS OW MW
        !K      [nm^-2kjmol]  753120.0
        K [nm^-2kjmol] 00.0
        KIND G87
        R0 [nm] 0.01750
      &END BOND
      &BOND
        ATOMS HW HW
        K [nm^-2kjmol] 000000.0
        KIND G87
        R0 [nm] 0.01750
      &END BOND
      &BOND
        ATOMS HW MW
        K [nm^-2kjmol] 000000.0
        KIND G87
        R0 [nm] 0.01750
      &END BOND
      &CHARGE
        ATOM OW
        CHARGE 0.000000
      &END CHARGE
      &CHARGE
        ATOM I
        CHARGE -1.000
      &END CHARGE
      &CHARGE
        ATOM HW
        CHARGE 0.5190
      &END CHARGE
      &CHARGE
        ATOM MW
        CHARGE -1.038
      &END CHARGE
      &DIPOLE
        APOL 1.444
        ATOM MW
      &END DIPOLE
      &DIPOLE
        APOL 6.920
        ATOM I
      &END DIPOLE
      &NONBONDED
        &LENNARD-JONES
          ATOMS OW OW
          EPSILON [kcalmol] 0.1825
          SIGMA [nm] 3.234E-01
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS OW I
          EPSILON [kcalmol] 0.135092561
          SIGMA [nm] 4.17925E-01
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS I I
          EPSILON [kcalmol] 0.1
          SIGMA [nm] 5.1245E-01
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS OW MW
          EPSILON 0.0
          SIGMA 0.1
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS OW HW
          EPSILON 0.0
          SIGMA 0.1
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS HW HW
          EPSILON 0.0
          SIGMA 0.1
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS HW MW
          EPSILON 0.0
          SIGMA 0.1
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS MW MW
          EPSILON 0.0
          SIGMA 0.1
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS I MW
          EPSILON 0.0
          SIGMA 0.0
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS I HW
          EPSILON 0.0
          SIGMA 0.0
        &END LENNARD-JONES
      &END NONBONDED
      &SPLINE
        EMAX_SPLINE 10000000000.0
        RCUT_NB 12.00
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA 0.3
        EWALD_TYPE EWALD
        GMAX 25
        O_SPLINE 6
        &MULTIPOLES T
          EPS_POL 1.0e-6
          MAX_IPOL_ITER 100
          MAX_MULTIPOLE_EXPANSION DIPOLE
          POL_SCF SELF_CONSISTENT
        &END MULTIPOLES
      &END EWALD
    &END POISSON
    &PRINT
      &ITER_INFO
      &END ITER_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 18.6206 18.6206 18.6206
      PERIODIC XYZ
    &END CELL
    &KIND OW
      ELEMENT O
      MASS 15.99940
    &END KIND
    &KIND HW
      ELEMENT H
      MASS 1.00800
    &END KIND
    &KIND MW
      ELEMENT H
      MASS 0.00000
    &END KIND
    &KIND I
      ELEMENT I
    &END KIND
    &TOPOLOGY
      CONN_FILE_FORMAT MOL_SET
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/wandI.xyz
      &MOL_SET
        &MOLECULE
          CONN_FILE_FORMAT PSF
          CONN_FILE_NAME ../sample_psf/dcw.psf
          NMOL 215
        &END MOLECULE
        &MOLECULE
          CONN_FILE_FORMAT PSF
          CONN_FILE_NAME ../sample_psf/iodine.psf
          NMOL 1
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
