import "oplsaa.lt"

write_once("In Charges") {
set type @atom:907 charge 0.35
set type @atom:908 charge -0.16
set type @atom:909 charge 1.02
set type @atom:910 charge -0.53
set type @atom:911 charge -0.66
}

write_once("Data Masses") {
@atom:907 12.011 # C
@atom:908 18.998 # F
@atom:909 32.06 # S
@atom:910 15.999 # O
@atom:911 14.007 # N
}

write_once("In Settings") {
# bond_type(kcal/mol/A2) k_bond r0(A)
bond_coeff @bond:911_909 744.0 1.57 # N-S
bond_coeff @bond:909_911 744.0 1.57 # S-N
bond_coeff @bond:909_910 1274.1 1.442 # S-O
bond_coeff @bond:907_909 470.8 1.818 # C-S
bond_coeff @bond:909_907 470.8 1.818 # S-C
bond_coeff @bond:907_908 883.6 1.323 # C-F
bond_coeff @bond:792_907 601.8 1.5375
# angle_type(kcal/mol/A2) k_angle theta
angle_coeff @angle:908_907_908 186.7 107.1 # F-C-F
angle_coeff @angle:909_907_908 165.9 111.8 # S-C-F
angle_coeff @angle:908_907_909 165.9 111.8 # F-C-S
angle_coeff @angle:907_909_910 207.9 102.6 # C-S-O
angle_coeff @angle:910_909_907 207.9 102.6 # O-S-C
angle_coeff @angle:910_909_910 231.6 118.5 # O-S-O
angle_coeff @angle:910_909_911 188.6 113.6 # O-S-N
angle_coeff @angle:911_909_910 188.6 113.6 # N-S-O
angle_coeff @angle:907_909_911 195.0 100.2 # C-S-N
angle_coeff @angle:911_909_907 195.0 100.2 # N-S-C
angle_coeff @angle:909_911_909 160.4 125.6 # S-N-S
angle_coeff @angle:122_792_907 136 107.97 # O-C-C
angle_coeff @angle:907_792_795 132.2 109.24 # C-C-F
angle_coeff @angle:795_792_907 132.2 109.24 # F-C-C
angle_coeff @angle:792_907_908 132.2 109.24 # C-C-F
angle_coeff @angle:792_907_909 124.2 110.22 # C-C-S
# dihedral_type V1 V2 V3 V4
dihedral_coeff @dihedral:908_907_909_910 0.000 0.000 0.347 0.0 # F-C-S-O
dihedral_coeff @dihedral:910_909_907_908 0.000 0.000 0.347 0.0 # O-S-C-F
dihedral_coeff @dihedral:909_911_909_910 0.000 0.000 -0.004 0.0 # S-N-S-O
dihedral_coeff @dihedral:910_909_911_909 0.000 0.000 -0.004 0.0 # O-S-N-S
dihedral_coeff @dihedral:908_907_909_911 0.000 0.000 0.316 0.0 # F-C-S-N
dihedral_coeff @dihedral:911_909_907_908 0.000 0.000 0.316 0.0 # N-S-C-F
dihedral_coeff @dihedral:909_911_909_907 7.833 -2.49 -0.764 0.0 # S-N-S-C
dihedral_coeff @dihedral:907_909_911_909 7.833 -2.49 -0.764 0.0 # C-S-N-S
dihedral_coeff @dihedral:122_792_907_908 0.000 0.000 0.311 0.0 # O-C-C-F
dihedral_coeff @dihedral:122_792_907_909 0.000 0.000 0.311 0.0  # O-C-C-S
dihedral_coeff @dihedral:795_792_907_908 2.400 0.000 0.000 0.0 # F-C-C-F
dihedral_coeff @dihedral:795_792_907_909 0.000 0.000 0.311 0.0  # F-C-C-S
dihedral_coeff @dihedral:792_907_909_911 0.000 0.000 0.289 0.0  # C-C-S-N
dihedral_coeff @dihedral:792_907_909_910 0.000 0.000 0.289 0.0  # C-C-S-O
# pair_coeff epsilon sigma
pair_coeff @atom:907 @atom:907 0.0660 3.5
pair_coeff @atom:908 @atom:908 0.0530 2.95
pair_coeff @atom:909 @atom:909 0.25 3.55
pair_coeff @atom:910 @atom:910 0.21 2.96
pair_coeff @atom:911 @atom:911 0.17 3.25
}