--- trunk/OOPSE-4/forceFields/newDUFF.frc 2004/11/18 21:42:31 1755 +++ trunk/OOPSE-4/forceFields/newDUFF.frc 2004/11/19 20:37:11 1761 @@ -1,205 +1,408 @@ -// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). -// -// The sections are divided into AtomTypes, BondTypes, BendTypes, -// and TorsionTypes. -// -// Many parameters (but not all) are derived from the TRAPPE force field -// of Siepmann's group. - -begin AtomTypes -//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) - -CH4 0 0 16.05 0.279 3.73 -CH3 0 0 15.04 0.185 3.75 -CH2 0 0 14.03 0.0866 3.95 -CH 0 0 13.02 0.0189 4.68 -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 -HEAD 1 0 196 0.185 5.75 20.6 -TB1 0 0 14.03 0.0866 4.0 -TE1 0 0 15.04 0.185 4.0 -TB2 0 0 21.05 0.25 6.0 -TE2 0 0 22.56 0.5 6.0 -TB3 0 0 28.06 0.5 8.0 -TE3 0 0 30.08 0.75 8.0 - -end AtomTypes - -begin BondTypes - -//Atom1 Atom2 FixedBondType -//V_FixedBondType = 0 - -//Atom1 Atom2 HarmonicBondType b0 Kb (kcal/mol) -//V_HarmonicBondType = Kb(b- bo)^2 -//HarmonicBondType Examples -HEAD CH3 HarmonicBondType 2.75 260 -HEAD CH2 HarmonicBondType 2.75 260 -HEAD CH HarmonicBondType 2.75 260 -HEAD TB1 HarmonicBondType 2.76 260 -HEAD TB2 HarmonicBondType 3.20 260 -HEAD TB3 HarmonicBondType 3.63 260 -CH3 CH3 HarmonicBondType 1.526 260 -CH3 CH2 HarmonicBondType 1.526 260 -CH3 CH HarmonicBondType 1.526 260 -CH2 CH2 HarmonicBondType 1.526 260 -CH2 CH HarmonicBondType 1.526 260 -CH CH HarmonicBondType 1.526 260 -TB1 TB1 HarmonicBondType 1.526 260 -TB2 TB2 HarmonicBondType 2.34 260 -TB3 TB3 HarmonicBondType 3.12 260 -TB1 TE1 HarmonicBondType 1.526 260 -TB2 TE2 HarmonicBondType 2.34 260 -TB3 TE3 HarmonicBondType 3.12 260 - -//Atom1 Atom2 CubicBondType b0 K3 K2 K1 K0 -//V_CubicBondType = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 - - -//Atom1 Atom2 QuadraticBondType b0 K4 K3 K2 K1 K0 -//V_QuadraticBondType = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 - - -//Atom1 Atom2 PolynomialBondType b0 i Ki [j Kj] -//V_QuadraticBondType = Ki(b - b0)^i + Kj(b - b0)^j + ... - - -end BondTypes - -begin BendTypes - -//HarmonicBendType -//Atom1 Atom2 Atom3 HarmonicBendType Ktheta Theta0 -//V_HarmonicBendType = Ktheta(Theta - Theta0)^2 -//Ktheta: kcal/mole/rad**2 -//Theta0: degrees -//HarmonicBendType examples -HEAD CH2 HEAD HarmonicBendType 58.84 114.0 -HEAD CH2 CH3 HarmonicBendType 58.84 114.0 -HEAD CH2 CH2 HarmonicBendType 58.84 114.0 -HEAD TB1 TB1 HarmonicBendType 58.84 114.0 -HEAD TB2 TB2 HarmonicBendType 58.84 114.0 -HEAD TB3 TB3 HarmonicBendType 58.84 114.0 -HEAD CH2 CH HarmonicBendType 58.84 114.0 -HEAD CH CH3 HarmonicBendType 58.84 112.0 -HEAD CH CH2 HarmonicBendType 58.84 112.0 -HEAD CH CH HarmonicBendType 58.84 112.0 -CH3 CH2 CH3 HarmonicBendType 58.84 114.0 -CH3 CH2 CH2 HarmonicBendType 58.84 114.0 -CH3 CH2 CH HarmonicBendType 58.84 114.0 -CH3 CH CH3 HarmonicBendType 58.84 112.0 -CH3 CH CH2 HarmonicBendType 58.84 112.0 -CH3 CH CH HarmonicBendType 58.84 112.0 -CH2 CH2 CH2 HarmonicBendType 58.84 114.0 -CH2 CH2 CH HarmonicBendType 58.84 114.0 -CH2 CH CH2 HarmonicBendType 58.84 112.0 -CH2 CH CH HarmonicBendType 58.84 112.0 -CH CH2 CH HarmonicBendType 58.84 114.0 -CH CH CH HarmonicBendType 58.84 112.0 -TB1 TB1 TB1 HarmonicBendType 58.84 114.0 -TB2 TB2 TB2 HarmonicBendType 58.84 114.0 -TB3 TB3 TB3 HarmonicBendType 58.84 114.0 -TE1 TB1 TB1 HarmonicBendType 58.84 114.0 -TE2 TB2 TB2 HarmonicBendType 58.84 114.0 -TE3 TB3 TB3 HarmonicBendType 58.84 114.0 - -//GhostBend -//Atom1 Atom2 GHOST GhostBendType Ktheta Theta0 -//Atom2 must be directional atom -//GhostBendType examples -CH2 HEAD GHOST GhostBendType 0.00176972 129.783 -CH2 HEAD GHOST GhostBendType 58.84 90.0 -TB1 HEAD GHOST GhostBendType 58.84 90.0 -TB2 HEAD GHOST GhostBendType 58.84 90.0 -TB3 HEAD GHOST GhostBendType 58.84 90.0 - -//UreyBradleyBend -//Atom1 Atom2 Atom3 UreyBradleyBend Ktheta Theta0 Kub S0 -//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 -//Ktheta: kcal/mole/rad**2 -//Theta0: degrees -//Kub: kcal/mole/A**2 -//S0: A - -//CubicBendType -//Atom1 Atom2 Atom3 CubicBendType Theta0 K3 K2 K1 K0 -//V_CubicBendType = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 - -//QuadraticBendType -//Atom1 Atom2 Atom3 QuadraticBendType Theta0 K4 K3 K2 K1 K0 -//V_QuadraticBendType = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 - -//PolynomialBendType -//Atom1 Atom2 Atom3 PolynomialBendType Theta0 i Ki [j Kj] -//V_PolynomialBendType = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... - -end BendTypes - -begin TorsionTypes - -//CubicTorsionType -//Atom1 Atom2 Atom3 Atom4 CubicTorsionType k3 k2 k1 k0 ( all are kcal/mol ) -//V_CubicTorsionType = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 -//CubicTorsionType Examples -HEAD CH2 CH2 HEAD CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD CH2 CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH2 CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -HEAD TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -HEAD TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH3 CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH3 CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH3 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH3 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH3 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH2 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH2 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH2 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH2 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH2 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH2 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH2 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -CH CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -CH CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 -TB1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -TB2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -TB3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -TE1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -TE2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 -TE3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 - -//CharmmTorsionType -//Atom1 Atom2 Atom3 Atom4 CharmmTorsionType Kchi n delta [Kchi n delta] -//V_CharmmTorsionType = Kchi(1 + cos(n(chi) - delta)) -//Kchi: kcal/mole -//n: multiplicity -//delta: degrees -//in some cases, a CharmmTorsionType may have two or three terms. If n is equal to 0, it falls back to harmonic form - -//QuadraticTorsionType -//Atom1 Atom2 Atom3 Atom4 QuadraticTorsionType k4 k3 k2 k1 k0 ( all are kcal/mol ) -//V_QuadraticTorsionType = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 - -//PolynomialTorsionType -//Atom1 Atom2 Atom3 Atom4 PolynomialTorsionType i Ki [j Kj] -//VPolynomialTorsionType = Ki (cos phi)^i + ... + Kj (cos phi)^j - +// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). + +// + +// The sections are divided into AtomTypes, BondTypes, BendTypes, + +// and TorsionTypes. + +// + +// Many parameters (but not all) are derived from the TRAPPE force field + +// of Siepmann's group. + + + +begin AtomTypes + +//AtomTypeName isDirectional isLJ isCharge mass (amu) epsilon (kcal/mol) sigma (Ang) q (e) +CH4 0 1 0 16.05 0.279 3.73 +CH3 0 1 0 15.04 0.185 3.75 + +CH2 0 1 0 14.03 0.0866 3.95 + +CH 0 1 0 13.02 0.0189 4.68 + +SSD 1 1 0 18.0153 0.152 3.035 +HEAD 1 1 0 196 0.185 5.75 +TB1 0 1 0 14.03 0.0866 4.0 + +TE1 0 1 0 15.04 0.185 4.0 + +TB2 0 1 0 21.05 0.25 6.0 + +TE2 0 1 0 22.56 0.5 6.0 + +TB3 0 1 0 28.06 0.5 8.0 + +TE3 0 1 0 30.08 0.75 8.0 + + + +end AtomTypes + + +begin DirectionalAtomType +//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup +SSD 1 1 1.7696 0.6145 1.1550 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 +HEAD 1 0 1125 1125 250 20.6 +end DirectionalAtomType + +begin BondTypes + + + +//Atom1 Atom2 FixedBondType + +//V_FixedBondType = 0 + + + +//Atom1 Atom2 HarmonicBondType b0 Kb (kcal/mol) + +//V_HarmonicBondType = Kb(b- bo)^2 + +//HarmonicBondType Examples + +HEAD CH3 HarmonicBondType 2.75 260 + +HEAD CH2 HarmonicBondType 2.75 260 + +HEAD CH HarmonicBondType 2.75 260 + +HEAD TB1 HarmonicBondType 2.76 260 + +HEAD TB2 HarmonicBondType 3.20 260 + +HEAD TB3 HarmonicBondType 3.63 260 + +CH3 CH3 HarmonicBondType 1.526 260 + +CH3 CH2 HarmonicBondType 1.526 260 + +CH3 CH HarmonicBondType 1.526 260 + +CH2 CH2 HarmonicBondType 1.526 260 + +CH2 CH HarmonicBondType 1.526 260 + +CH CH HarmonicBondType 1.526 260 + +TB1 TB1 HarmonicBondType 1.526 260 + +TB2 TB2 HarmonicBondType 2.34 260 + +TB3 TB3 HarmonicBondType 3.12 260 + +TB1 TE1 HarmonicBondType 1.526 260 + +TB2 TE2 HarmonicBondType 2.34 260 + +TB3 TE3 HarmonicBondType 3.12 260 + + + +//Atom1 Atom2 CubicBondType b0 K3 K2 K1 K0 + +//V_CubicBondType = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 + + + + + +//Atom1 Atom2 QuadraticBondType b0 K4 K3 K2 K1 K0 + +//V_QuadraticBondType = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 + + + + + +//Atom1 Atom2 PolynomialBondType b0 i Ki [j Kj] + +//V_QuadraticBondType = Ki(b - b0)^i + Kj(b - b0)^j + ... + + + + + +end BondTypes + + + +begin BendTypes + + + +//HarmonicBendType + +//Atom1 Atom2 Atom3 HarmonicBendType Ktheta Theta0 + +//V_HarmonicBendType = Ktheta(Theta - Theta0)^2 + +//Ktheta: kcal/mole/rad**2 + +//Theta0: degrees + +//HarmonicBendType examples + +HEAD CH2 HEAD HarmonicBendType 58.84 114.0 + +HEAD CH2 CH3 HarmonicBendType 58.84 114.0 + +HEAD CH2 CH2 HarmonicBendType 58.84 114.0 + +HEAD TB1 TB1 HarmonicBendType 58.84 114.0 + +HEAD TB2 TB2 HarmonicBendType 58.84 114.0 + +HEAD TB3 TB3 HarmonicBendType 58.84 114.0 + +HEAD CH2 CH HarmonicBendType 58.84 114.0 + +HEAD CH CH3 HarmonicBendType 58.84 112.0 + +HEAD CH CH2 HarmonicBendType 58.84 112.0 + +HEAD CH CH HarmonicBendType 58.84 112.0 + +CH3 CH2 CH3 HarmonicBendType 58.84 114.0 + +CH3 CH2 CH2 HarmonicBendType 58.84 114.0 + +CH3 CH2 CH HarmonicBendType 58.84 114.0 + +CH3 CH CH3 HarmonicBendType 58.84 112.0 + +CH3 CH CH2 HarmonicBendType 58.84 112.0 + +CH3 CH CH HarmonicBendType 58.84 112.0 + +CH2 CH2 CH2 HarmonicBendType 58.84 114.0 + +CH2 CH2 CH HarmonicBendType 58.84 114.0 + +CH2 CH CH2 HarmonicBendType 58.84 112.0 + +CH2 CH CH HarmonicBendType 58.84 112.0 + +CH CH2 CH HarmonicBendType 58.84 114.0 + +CH CH CH HarmonicBendType 58.84 112.0 + +TB1 TB1 TB1 HarmonicBendType 58.84 114.0 + +TB2 TB2 TB2 HarmonicBendType 58.84 114.0 + +TB3 TB3 TB3 HarmonicBendType 58.84 114.0 + +TE1 TB1 TB1 HarmonicBendType 58.84 114.0 + +TE2 TB2 TB2 HarmonicBendType 58.84 114.0 + +TE3 TB3 TB3 HarmonicBendType 58.84 114.0 + + + +//GhostBend + +//Atom1 Atom2 GHOST GhostBendType Ktheta Theta0 + +//Atom2 must be directional atom + +//GhostBendType examples + +CH2 HEAD GHOST GhostBendType 0.00176972 129.783 + +CH2 HEAD GHOST GhostBendType 58.84 90.0 + +TB1 HEAD GHOST GhostBendType 58.84 90.0 + +TB2 HEAD GHOST GhostBendType 58.84 90.0 + +TB3 HEAD GHOST GhostBendType 58.84 90.0 + + + +//UreyBradleyBend + +//Atom1 Atom2 Atom3 UreyBradleyBend Ktheta Theta0 Kub S0 + +//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 + +//Ktheta: kcal/mole/rad**2 + +//Theta0: degrees + +//Kub: kcal/mole/A**2 + +//S0: A + + + +//CubicBendType + +//Atom1 Atom2 Atom3 CubicBendType Theta0 K3 K2 K1 K0 + +//V_CubicBendType = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 + + + +//QuadraticBendType + +//Atom1 Atom2 Atom3 QuadraticBendType Theta0 K4 K3 K2 K1 K0 + +//V_QuadraticBendType = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 + + + +//PolynomialBendType + +//Atom1 Atom2 Atom3 PolynomialBendType Theta0 i Ki [j Kj] + +//V_PolynomialBendType = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... + + + +end BendTypes + + + +begin TorsionTypes + + + +//CubicTorsionType + +//Atom1 Atom2 Atom3 Atom4 CubicTorsionType k3 k2 k1 k0 ( all are kcal/mol ) + +//V_CubicTorsionType = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 + +//CubicTorsionType Examples + +HEAD CH2 CH2 HEAD CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD CH2 CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH2 CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +HEAD TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +HEAD TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH3 CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH3 CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH3 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH3 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH3 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH2 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH2 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH2 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH2 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH2 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH2 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH2 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +CH CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +CH CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 + +TB1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +TB2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +TB3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +TE1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +TE2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + +TE3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 + + + +//CharmmTorsionType + +//Atom1 Atom2 Atom3 Atom4 CharmmTorsionType Kchi n delta [Kchi n delta] + +//V_CharmmTorsionType = Kchi(1 + cos(n(chi) - delta)) + +//Kchi: kcal/mole + +//n: multiplicity + +//delta: degrees + +//in some cases, a CharmmTorsionType may have two or three terms. If n is equal to 0, it falls back to harmonic form + + + +//QuadraticTorsionType + +//Atom1 Atom2 Atom3 Atom4 QuadraticTorsionType k4 k3 k2 k1 k0 ( all are kcal/mol ) + +//V_QuadraticTorsionType = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 + + + +//PolynomialTorsionType + +//Atom1 Atom2 Atom3 Atom4 PolynomialTorsionType i Ki [j Kj] + +//VPolynomialTorsionType = Ki (cos phi)^i + ... + Kj (cos phi)^j + + + end TorsionTypes \ No newline at end of file