--- trunk/OOPSE-4/forceFields/newDUFF.frc 2004/11/19 20:37:11 1761 +++ trunk/OOPSE-4/forceFields/newDUFF.frc 2004/12/02 23:15:04 1838 @@ -1,48 +1,84 @@ -// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). - +// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF) // - -// The sections are divided into AtomTypes, BondTypes, BendTypes, - -// and TorsionTypes. - +// The sections are divided into AtomTypes // - -// Many parameters (but not all) are derived from the TRAPPE force field - +//any parameters (but not all) are derived from the TRAPPE force field // of Siepmann's group. +begin AtomTypes +//Name mass (amu) +CH4 16.05 +CH3 15.04 +CH2 14.03 +CH 13.02 +SSD 18.0153 +HEAD 196 +TB1 14.03 +TE1 15.04 +TB2 21.05 +TE2 22.56 +TB3 28.06 +TE3 30.08 +H 1.00794 +He 4.002602 +C 12.0107 +N 14.00674 +O 15.9994 +F 18.9984032 +Ne 20.1797 +S 32.066 +Cl 35.4527 +Ar 39.948 +Br 79.904 +Kr 83.80 +end AtomTypes +begin DirectionalAtomTypes +//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) +SSD 1.7696 0.6145 1.1550 +SSD1 1.7696 0.6145 1.1550 +SSD_E 1.7696 0.6145 1.1550 +SSD_RF 1.7696 0.6145 1.1550 +HEAD 1125 1125 250 +end DirectionalAtomTypes + +begin LennardJonesAtomTypes +//Name epsilon sigma +CH4 0.279 3.73 +CH3 0.185 3.75 +CH2 0.0866 3.95 +CH 0.0189 4.68 +SSD 0.152 3.035 +HEAD 0.185 .75 +TB1 0.0866 4.0 +TE1 0.185 4.0 +TB2 0.25 6.0 +TE2 0.5 6.0 +TB3 0.5 8.0 +TE3 0.75 8.0 +H 0.017090056482 2.81 +He 0.020269601874 2.28 +C 0.101745452544 3.35 +N 0.074123151951 3.31 +O 0.122412497592 2.95 +F 0.104924997936 2.83 +Ne 0.09339914589 2.72 +S 0.36366050421 3.52 +Cl 0.344781953445 3.35 +Ar 0.238068461226 3.41 +Br 0.511111921764 3.54 +Kr 0.32590340268 3.83 +end LennardJonesAtomTypes +begin ChargeAtomTypes +end ChargeAtomTypes -begin AtomTypes +begin DipoleAtomTypes +end DipoleAtomTypes -//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 +begin StickyAtomTypes +end StickyAtomTypes -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 \ No newline at end of file @@ -51,358 +87,180 @@ begin BondTypes begin BondTypes +//Atom1 Atom2 Fixed +//V_Fixed = 0 +//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) +//V_Harmonic = Kb(b- bo)^2 +//Harmonic Examples +HEAD CH3 Harmonic 2.75 260 +HEAD CH2 Harmonic 2.75 260 +HEAD CH Harmonic 2.75 260 +HEAD TB1 Harmonic 2.76 260 +HEAD TB2 Harmonic 3.20 260 +HEAD TB3 Harmonic 3.63 260 +CH3 CH3 Harmonic 1.526 260 +CH3 CH2 Harmonic 1.526 260 +CH3 CH Harmonic 1.526 260 +CH2 CH2 Harmonic 1.526 260 +CH2 CH Harmonic 1.526 260 +CH CH Harmonic 1.526 260 +TB1 TB1 Harmonic 1.526 260 +TB2 TB2 Harmonic 2.34 260 +TB3 TB3 Harmonic 3.12 260 +TB1 TE1 Harmonic 1.526 260 +TB2 TE2 Harmonic 2.34 260 +TB3 TE3 Harmonic 3.12 260 -//Atom1 Atom2 FixedBondType +//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 +//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 -//V_FixedBondType = 0 +//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 +//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 -//Atom1 Atom2 HarmonicBondType b0 Kb (kcal/mol) +//Atom1 Atom2 Polynomial b0 i Ki [j Kj] +//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... -//V_HarmonicBondType = Kb(b- bo)^2 -//HarmonicBondType Examples +end s -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 - +//Harmonic +//Atom1 Atom2 Atom3 Harmonic Ktheta Theta0 +//V_Harmonic = 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 - - +//Harmonic examples +HEAD CH2 HEAD Harmonic 58.84 114.0 +HEAD CH2 CH3 Harmonic 58.84 114.0 +HEAD CH2 CH2 Harmonic 58.84 114.0 +HEAD TB1 TB1 Harmonic 58.84 114.0 +HEAD TB2 TB2 Harmonic 58.84 114.0 +HEAD TB3 TB3 Harmonic 58.84 114.0 +HEAD CH2 CH Harmonic 58.84 114.0 +HEAD CH CH3 Harmonic 58.84 112.0 +HEAD CH CH2 Harmonic 58.84 112.0 +HEAD CH CH Harmonic 58.84 112.0 +CH3 CH2 CH3 Harmonic 58.84 114.0 +CH3 CH2 CH2 Harmonic 58.84 114.0 +CH3 CH2 CH Harmonic 58.84 114.0 +CH3 CH CH3 Harmonic 58.84 112.0 +CH3 CH CH2 Harmonic 58.84 112.0 +CH3 CH CH Harmonic 58.84 112.0 +CH2 CH2 CH2 Harmonic 58.84 114.0 +CH2 CH2 CH Harmonic 58.84 114.0 +CH2 CH CH2 Harmonic 58.84 112.0 +CH2 CH CH Harmonic 58.84 112.0 +CH CH2 CH Harmonic 58.84 114.0 +CH CH CH Harmonic 58.84 112.0 +TB1 TB1 TB1 Harmonic 58.84 114.0 +TB2 TB2 TB2 Harmonic 58.84 114.0 +TB3 TB3 TB3 Harmonic 58.84 114.0 +TE1 TB1 TB1 Harmonic 58.84 114.0 +TE2 TB2 TB2 Harmonic 58.84 114.0 +TE3 TB3 TB3 Harmonic 58.84 114.0 //GhostBend - -//Atom1 Atom2 GHOST GhostBendType Ktheta Theta0 - +//Atom1 Atom2 GHOST GhostBend Ktheta Theta0 //Atom2 must be directional atom +//Ghost examples +CH2 HEAD GHOST GhostBend 0.00176972 129.783 +CH2 HEAD GHOST GhostBend 58.84 90.0 +TB1 HEAD GHOST GhostBend 58.84 90.0 +TB2 HEAD GHOST GhostBend 58.84 90.0 +TB3 HEAD GHOST GhostBend 58.84 90.0 -//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 - +//UreyBradley +//Atom1 Atom2 Atom3 UreyBradley 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 +//Cubic +//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 +//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 +//Quartic +//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 +//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 -//CubicBendType +//Polynomial +//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] +//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... -//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 +//Cubic +//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) +//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 +//Cubic Examples +HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 +HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 +CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 +CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 +CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 +CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 +TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 +TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 +TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 +TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 +TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 +TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 - -//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)) - +//Charmm +//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] +//V_Charmm = Kchi(1 + cos(n(chi) - delta)) //Kchi: kcal/mole - //n: multiplicity - //delta: degrees +//in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form -//in some cases, a CharmmTorsionType may have two or three terms. If n is equal to 0, it falls back to harmonic form +//Quartic +//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) +//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 +//Polynomial +//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] +//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j - -//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