&GLOBAL
  PRINT_LEVEL LOW
  PROJECT TNF2
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 1000
    MINIMIZER BFGS
  &END GEO_OPT
  &MD
    ENSEMBLE NVE
    STEPS 10
    TEMPERATURE 298
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      #####################################################
      &BEND
        ATOMS F C F
        K [kjmol*rad^-2] 390.5
        THETA0 [deg] 107.1
      &END BEND
      &BEND
        ATOMS F C S
        K [kjmol*rad^-2] 347.
        THETA0 [deg] 111.8
      &END BEND
      &BEND
        ATOMS C S O
        K [kjmol*rad^-2] 435.
        THETA0 [deg] 102.6
      &END BEND
      &BEND
        ATOMS O S O
        K [kjmol*rad^-2] 484.5
        THETA0 [deg] 118.5
      &END BEND
      &BEND
        ATOMS S N S
        K [kjmol*rad^-2] 335.5
        THETA0 [deg] 125.6
      &END BEND
      &BEND
        ATOMS O S N
        K [kjmol*rad^-2] 394.5
        THETA0 [deg] 113.6
      &END BEND
      &BEND
        ATOMS N S C
        K [kjmol*rad^-2] 408.
        THETA0 [deg] 100.2
      &END BEND
      #####################################################
      &BOND
        ATOMS C F
        K [kjmol*angstrom^-2] 1848.5
        KIND CHARMM
        R0 [angstrom] 1.323
      &END BOND
      &BOND
        ATOMS C S
        K [kjmol*angstrom^-2] 985.
        KIND CHARMM
        R0 [angstrom] 1.818
      &END BOND
      &BOND
        ATOMS S O
        K [kjmol*angstrom^-2] 2665.5
        KIND CHARMM
        R0 [angstrom] 1.442
      &END BOND
      &BOND
        ATOMS S N
        K [kjmol*angstrom^-2] 1556.5
        KIND CHARMM
        R0 [angstrom] 1.570
      &END BOND
      #####################################################
      &CHARGE
        ATOM F
        CHARGE -0.16
      &END CHARGE
      &CHARGE
        ATOM C
        CHARGE 0.35
      &END CHARGE
      &CHARGE
        ATOM S
        CHARGE 1.02
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -0.53
      &END CHARGE
      &CHARGE
        ATOM N
        CHARGE -0.66
      &END CHARGE
      #####################################################
      &NONBONDED
        &LENNARD-JONES
          ATOMS F C
          EPSILON [kjmol] .98982054939266642808
          RCUT 9.0
          SIGMA [angstrom] 3.225
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS F F
          EPSILON [kjmol] .88700000000000000000
          RCUT 9.0
          SIGMA [angstrom] 2.95
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS C C
          EPSILON [kjmol] 1.10456000000000000000
          RCUT 9.0
          SIGMA [angstrom] 3.50
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS F S
          EPSILON [kjmol] 1.92644958407947961536
          RCUT 9.0
          SIGMA [angstrom] 3.250
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS F O
          EPSILON [kjmol] 1.76562020831208204652
          RCUT 9.0
          SIGMA [angstrom] 2.955
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS C S
          EPSILON [kjmol] 2.14976255433012880448
          RCUT 9.0
          SIGMA [angstrom] 3.525
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS C O
          EPSILON [kjmol] 1.97028992627988635308
          RCUT 9.0
          SIGMA [angstrom] 3.230
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS S S
          EPSILON [kjmol] 4.18400000000000000000
          RCUT 9.0
          SIGMA [angstrom] 3.55
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS S O
          EPSILON [kjmol] 3.83469934153904691748
          RCUT 9.0
          SIGMA [angstrom] 3.255
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS O O
          EPSILON [kjmol] 3.51456000000000000000
          RCUT 9.0
          SIGMA [angstrom] 2.96
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS N N
          EPSILON [kjmol] 2.84512000000000000000
          RCUT 9.0
          SIGMA [angstrom] 3.25
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS N C
          EPSILON [kjmol] 1.77273961630014914040
          RCUT 9.0
          SIGMA [angstrom] 3.375
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS N F
          EPSILON [kjmol] 1.58859102351738095168
          RCUT 9.0
          SIGMA [angstrom] 3.10
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS N S
          EPSILON [kjmol] 3.45021478751685834808
          RCUT 9.0
          SIGMA [angstrom] 3.40
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS N O
          EPSILON [kjmol] 3.16217408553039660128
          RCUT 9.0
          SIGMA [angstrom] 3.105
        &END LENNARD-JONES
      &END NONBONDED
      #####################################################
      &TORSION
        ATOMS F C S O
        K [kjmol] .725500
        M 3
        PHI0 [deg] 0.00
      &END TORSION
      &TORSION
        ATOMS S N S O
        K [kjmol] -0.0075
        M 3
        PHI0 [deg] 0.00
      &END TORSION
      &TORSION
        ATOMS F C S N
        K [kjmol] .661
        M 3
        PHI0 [deg] 0.00
      &END TORSION
      &TORSION
        ATOMS S N S C
        K [kjmol] 16.3865
        M 1
        PHI0 [deg] 0.00
      &END TORSION
      &TORSION
        ATOMS S N S C
        K [kjmol] -5.21
        M 2
        PHI0 [deg] 180.00
      &END TORSION
      &TORSION
        ATOMS S N S C
        K [kjmol] -1.5975
        M 3
        PHI0 [deg] 0.00
      &END TORSION
      #####################################################
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &TOPOLOGY
      CONNECTIVITY GENERATE
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/TNF2.xyz
      &DUMP_PDB
      &END DUMP_PDB
      &DUMP_PSF
      &END DUMP_PSF
      &GENERATE
        CREATE_MOLECULES
        REORDER
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
