 &GLOBAL
  PROJECT H2O-dimer-dangchang
   BLACS_GRID  SQUARE
   PREFERRED_FFT_LIBRARY  FFTW
   PRINT_LEVEL  LOW
   PROGRAM_NAME  CP2K
   RUN_TYPE  MD
 &END GLOBAL
 &MOTION
   &MD
     ENSEMBLE  NVE
     STEPS        1
     TIMESTEP     1.0
     TEMPERATURE     300.0
   &END MD
   &CONSTRAINT
     SHAKE_TOLERANCE     9.9999999999999982E-13
     ROLL_TOLERANCE     1.0000000000000000E-10
     CONSTRAINT_INIT  T
     &G3X3
      INTERMOLECULAR FALSE
      DISTANCES 1.808845716 1.808845716 2.860459332
      ATOMS 1 2 3
      MOLECULE 1
     &END G3X3
     &VIRTUAL_SITE
      INTERMOLECULAR FALSE
      ATOMS 4 2 1 3
      PARAMETERS 0.18348396 0.18348396 
      MOLECULE 1
     &END VIRTUAL_SITE
   &END CONSTRAINT
 &END MOTION
&FORCE_EVAL
 METHOD FIST
 &MM
   &FORCEFIELD
     &SPLINE
       EMAX_SPLINE 10000000000.0
       RCUT_NB 12.00
     &END SPLINE
     &BEND
       ATOMS      HW     OW     HW 
      THETA0     [deg] 109.500 
       !K          [rad^2kjmol] 627.600
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BEND
       ATOMS      HW     OW     MW 
       THETA0     [deg]  54.750
       !K          [rad^2kjmol]  418.400 
       K          [rad^2kjmol]  0.000 
       KIND   G87
     &END BEND
     &BEND
       ATOMS      MW     HW     OW 
       THETA0     [deg] 109.500 
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BEND
       ATOMS      MW     HW     HW 
       THETA0     [deg] 109.500 
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BEND
       ATOMS      OW     HW     HW 
       THETA0     [deg] 109.500 
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BEND
       ATOMS      OW     MW     HW 
       THETA0     [deg] 109.500 
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BEND
       ATOMS      HW     MW     HW 
       THETA0     [deg] 109.500 
       K          [rad^2kjmol] 0.000
       KIND   G87
     &END BEND
     &BOND
       ATOMS OW HW
       K      [nm^-2kjmol] 502080.0 
       !K      [nm^-2kjmol] 0.0 
       R0     [nm] 0.09572
       KIND   G87
     &END BOND
     &BOND
       ATOMS OW MW
       !K      [nm^-2kjmol]  753120.0 
       K      [nm^-2kjmol]  00.0 
       R0     [nm]  0.01750 
       KIND   G87
     &END BOND
     &BOND
       ATOMS HW HW
       K      [nm^-2kjmol]  000000.0 
       R0     [nm]  0.01750 
       KIND   G87
     &END BOND
     &BOND
       ATOMS HW MW
       K      [nm^-2kjmol]  000000.0 
       R0     [nm]  0.01750 
       KIND   G87
     &END BOND
     &NONBONDED
       &LENNARD-JONES
         ATOMS      OW OW
         EPSILON    [kcalmol] 0.1825
         SIGMA      [nm] 3.234E-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
     &END NONBONDED
     &CHARGE
       ATOM OW 
       CHARGE 0.000000
     &END CHARGE
     &CHARGE
       ATOM HW 
       CHARGE 0.5190
     &END CHARGE
     &CHARGE
       ATOM MW 
       CHARGE -1.038
     &END CHARGE
     &DIPOLE
       ATOM MW
       APOL 1.444
     &END DIPOLE
   &END FORCEFIELD
   &POISSON
     &EWALD
       EWALD_TYPE EWALD
       ALPHA 0.3
       GMAX 25
       O_SPLINE 6
       &MULTIPOLES T
         MAX_MULTIPOLE_EXPANSION DIPOLE
         POL_SCF SELF_CONSISTENT
         EPS_POL 1.0e-6
         MAX_IPOL_ITER 100
       &END MULTIPOLES
     &END EWALD
    &END POISSON
  &END MM
   &SUBSYS
     &CELL
       ABC 18.6206  18.6206  18.6206
       PERIODIC  XYZ
     &END CELL
     &TOPOLOGY
      CONN_FILE_FORMAT MOL_SET
      &MOL_SET
        &MOLECULE
          NMOL 2
          CONN_FILE_FORMAT PSF
          CONN_FILE_NAME ../sample_psf/dcw.psf
        &END MOLECULE
      &END MOL_SET
      COORD_FILE_NAME ../sample_xyz/dimer.xyz
      COORDINATE XYZ
    &END TOPOLOGY
    &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
   &END SUBSYS
 &END FORCE_EVAL
