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// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF).
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//
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// The sections are divided into AtomTypes, BondTypes, BendTypes,
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// and TorsionTypes.
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//
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// Many parameters (but not all) are derived from the TRAPPE force field
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// of Siepmann's group.
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begin AtomTypes
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//Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) v0p (kcal/mol) rl (Angstroms) ru (Angstroms) rlp (Angstroms) rup (Angstroms)
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CH4 0 0 16.05 0.279 3.73
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CH3 0 0 15.04 0.185 3.75
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CH2 0 0 14.03 0.0866 3.95
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CH 0 0 13.02 0.0189 4.68
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SSD 1 1 18.0153 0.152 3.035 2.42 0.07715 3.9 3.9 2.4 3.8 2.75 3.35
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HEAD 1 0 196 0.185 5.75 20.6
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TB1 0 0 14.03 0.0866 4.0
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TE1 0 0 15.04 0.185 4.0
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TB2 0 0 21.05 0.25 6.0
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TE2 0 0 22.56 0.5 6.0
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TB3 0 0 28.06 0.5 8.0
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TE3 0 0 30.08 0.75 8.0
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end AtomTypes
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begin BondTypes
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//Atom1 Atom2 FixedBondType
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//V_FixedBondType = 0
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//Atom1 Atom2 HarmonicBondType b0 Kb (kcal/mol)
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//V_HarmonicBondType = Kb(b- bo)^2
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//HarmonicBondType Examples
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HEAD CH3 HarmonicBondType 2.75 260
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HEAD CH2 HarmonicBondType 2.75 260
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HEAD CH HarmonicBondType 2.75 260
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HEAD TB1 HarmonicBondType 2.76 260
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HEAD TB2 HarmonicBondType 3.20 260
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HEAD TB3 HarmonicBondType 3.63 260
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CH3 CH3 HarmonicBondType 1.526 260
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CH3 CH2 HarmonicBondType 1.526 260
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CH3 CH HarmonicBondType 1.526 260
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CH2 CH2 HarmonicBondType 1.526 260
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CH2 CH HarmonicBondType 1.526 260
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CH CH HarmonicBondType 1.526 260
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TB1 TB1 HarmonicBondType 1.526 260
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TB2 TB2 HarmonicBondType 2.34 260
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TB3 TB3 HarmonicBondType 3.12 260
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TB1 TE1 HarmonicBondType 1.526 260
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TB2 TE2 HarmonicBondType 2.34 260
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TB3 TE3 HarmonicBondType 3.12 260
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//Atom1 Atom2 CubicBondType b0 K3 K2 K1 K0
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//V_CubicBondType = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
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//Atom1 Atom2 QuadraticBondType b0 K4 K3 K2 K1 K0
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//V_QuadraticBondType = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
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//Atom1 Atom2 PolynomialBondType b0 i Ki [j Kj]
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//V_QuadraticBondType = Ki(b - b0)^i + Kj(b - b0)^j + ...
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end BondTypes
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begin BendTypes
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//HarmonicBendType
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//Atom1 Atom2 Atom3 HarmonicBendType Ktheta Theta0
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//V_HarmonicBendType = Ktheta(Theta - Theta0)^2
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//Ktheta: kcal/mole/rad**2
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//Theta0: degrees
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//HarmonicBendType examples
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HEAD CH2 HEAD HarmonicBendType 58.84 114.0
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HEAD CH2 CH3 HarmonicBendType 58.84 114.0
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HEAD CH2 CH2 HarmonicBendType 58.84 114.0
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HEAD TB1 TB1 HarmonicBendType 58.84 114.0
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HEAD TB2 TB2 HarmonicBendType 58.84 114.0
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HEAD TB3 TB3 HarmonicBendType 58.84 114.0
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HEAD CH2 CH HarmonicBendType 58.84 114.0
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HEAD CH CH3 HarmonicBendType 58.84 112.0
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HEAD CH CH2 HarmonicBendType 58.84 112.0
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HEAD CH CH HarmonicBendType 58.84 112.0
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CH3 CH2 CH3 HarmonicBendType 58.84 114.0
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CH3 CH2 CH2 HarmonicBendType 58.84 114.0
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CH3 CH2 CH HarmonicBendType 58.84 114.0
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CH3 CH CH3 HarmonicBendType 58.84 112.0
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CH3 CH CH2 HarmonicBendType 58.84 112.0
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CH3 CH CH HarmonicBendType 58.84 112.0
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CH2 CH2 CH2 HarmonicBendType 58.84 114.0
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CH2 CH2 CH HarmonicBendType 58.84 114.0
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CH2 CH CH2 HarmonicBendType 58.84 112.0
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CH2 CH CH HarmonicBendType 58.84 112.0
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CH CH2 CH HarmonicBendType 58.84 114.0
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CH CH CH HarmonicBendType 58.84 112.0
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TB1 TB1 TB1 HarmonicBendType 58.84 114.0
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TB2 TB2 TB2 HarmonicBendType 58.84 114.0
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TB3 TB3 TB3 HarmonicBendType 58.84 114.0
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TE1 TB1 TB1 HarmonicBendType 58.84 114.0
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TE2 TB2 TB2 HarmonicBendType 58.84 114.0
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TE3 TB3 TB3 HarmonicBendType 58.84 114.0
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//GhostBend
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//Atom1 Atom2 GHOST GhostBendType Ktheta Theta0
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//Atom2 must be directional atom
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//GhostBendType examples
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CH2 HEAD GHOST GhostBendType 0.00176972 129.783
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CH2 HEAD GHOST GhostBendType 58.84 90.0
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TB1 HEAD GHOST GhostBendType 58.84 90.0
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TB2 HEAD GHOST GhostBendType 58.84 90.0
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TB3 HEAD GHOST GhostBendType 58.84 90.0
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//UreyBradleyBend
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//Atom1 Atom2 Atom3 UreyBradleyBend Ktheta Theta0 Kub S0
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//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
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//Ktheta: kcal/mole/rad**2
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//Theta0: degrees
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//Kub: kcal/mole/A**2
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//S0: A
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//CubicBendType
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//Atom1 Atom2 Atom3 CubicBendType Theta0 K3 K2 K1 K0
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//V_CubicBendType = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
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//QuadraticBendType
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//Atom1 Atom2 Atom3 QuadraticBendType Theta0 K4 K3 K2 K1 K0
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//V_QuadraticBendType = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
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//PolynomialBendType
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//Atom1 Atom2 Atom3 PolynomialBendType Theta0 i Ki [j Kj]
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//V_PolynomialBendType = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
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end BendTypes
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begin TorsionTypes
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//CubicTorsionType
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//Atom1 Atom2 Atom3 Atom4 CubicTorsionType k3 k2 k1 k0 ( all are kcal/mol )
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//V_CubicTorsionType = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
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//CubicTorsionType Examples
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HEAD CH2 CH2 HEAD CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD CH2 CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH2 CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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HEAD TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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HEAD TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH3 CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH3 CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH3 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH3 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH3 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH2 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH2 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH2 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH2 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH2 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH2 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH2 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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CH CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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CH CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661
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TB1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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TB2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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TB3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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TE1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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TE2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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TE3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586
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//CharmmTorsionType
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//Atom1 Atom2 Atom3 Atom4 CharmmTorsionType Kchi n delta [Kchi n delta]
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//V_CharmmTorsionType = Kchi(1 + cos(n(chi) - delta))
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//Kchi: kcal/mole
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//n: multiplicity
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//delta: degrees
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//in some cases, a CharmmTorsionType may have two or three terms. If n is equal to 0, it falls back to harmonic form
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//QuadraticTorsionType
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//Atom1 Atom2 Atom3 Atom4 QuadraticTorsionType k4 k3 k2 k1 k0 ( all are kcal/mol )
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//V_QuadraticTorsionType = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
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//PolynomialTorsionType
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//Atom1 Atom2 Atom3 Atom4 PolynomialTorsionType i Ki [j Kj]
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//VPolynomialTorsionType = Ki (cos phi)^i + ... + Kj (cos phi)^j
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end TorsionTypes |
