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// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). |
| 2 |
|
| 3 |
// |
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|
| 5 |
// The sections are divided into AtomTypes, BondTypes, BendTypes, |
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|
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// and TorsionTypes. |
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|
| 9 |
// |
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|
| 11 |
// Many parameters (but not all) are derived from the TRAPPE force field |
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|
| 13 |
// of Siepmann's group. |
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|
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begin AtomTypes |
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|
| 19 |
//AtomTypeName isDirectional isLJ isCharge mass (amu) epsilon (kcal/mol) sigma (Ang) q (e) |
| 20 |
CH4 0 1 0 16.05 0.279 3.73 |
| 21 |
CH3 0 1 0 15.04 0.185 3.75 |
| 22 |
|
| 23 |
CH2 0 1 0 14.03 0.0866 3.95 |
| 24 |
|
| 25 |
CH 0 1 0 13.02 0.0189 4.68 |
| 26 |
|
| 27 |
SSD 1 1 0 18.0153 0.152 3.035 |
| 28 |
HEAD 1 1 0 196 0.185 5.75 |
| 29 |
TB1 0 1 0 14.03 0.0866 4.0 |
| 30 |
|
| 31 |
TE1 0 1 0 15.04 0.185 4.0 |
| 32 |
|
| 33 |
TB2 0 1 0 21.05 0.25 6.0 |
| 34 |
|
| 35 |
TE2 0 1 0 22.56 0.5 6.0 |
| 36 |
|
| 37 |
TB3 0 1 0 28.06 0.5 8.0 |
| 38 |
|
| 39 |
TE3 0 1 0 30.08 0.75 8.0 |
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|
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end AtomTypes |
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|
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|
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begin DirectionalAtomType |
| 47 |
//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 48 |
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 |
| 49 |
HEAD 1 0 1125 1125 250 20.6 |
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end DirectionalAtomType |
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|
| 52 |
begin BondTypes |
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|
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|
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|
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//Atom1 Atom2 FixedBondType |
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|
| 58 |
//V_FixedBondType = 0 |
| 59 |
|
| 60 |
|
| 61 |
|
| 62 |
//Atom1 Atom2 HarmonicBondType b0 Kb (kcal/mol) |
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|
| 64 |
//V_HarmonicBondType = Kb(b- bo)^2 |
| 65 |
|
| 66 |
//HarmonicBondType Examples |
| 67 |
|
| 68 |
HEAD CH3 HarmonicBondType 2.75 260 |
| 69 |
|
| 70 |
HEAD CH2 HarmonicBondType 2.75 260 |
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|
| 72 |
HEAD CH HarmonicBondType 2.75 260 |
| 73 |
|
| 74 |
HEAD TB1 HarmonicBondType 2.76 260 |
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|
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HEAD TB2 HarmonicBondType 3.20 260 |
| 77 |
|
| 78 |
HEAD TB3 HarmonicBondType 3.63 260 |
| 79 |
|
| 80 |
CH3 CH3 HarmonicBondType 1.526 260 |
| 81 |
|
| 82 |
CH3 CH2 HarmonicBondType 1.526 260 |
| 83 |
|
| 84 |
CH3 CH HarmonicBondType 1.526 260 |
| 85 |
|
| 86 |
CH2 CH2 HarmonicBondType 1.526 260 |
| 87 |
|
| 88 |
CH2 CH HarmonicBondType 1.526 260 |
| 89 |
|
| 90 |
CH CH HarmonicBondType 1.526 260 |
| 91 |
|
| 92 |
TB1 TB1 HarmonicBondType 1.526 260 |
| 93 |
|
| 94 |
TB2 TB2 HarmonicBondType 2.34 260 |
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|
| 96 |
TB3 TB3 HarmonicBondType 3.12 260 |
| 97 |
|
| 98 |
TB1 TE1 HarmonicBondType 1.526 260 |
| 99 |
|
| 100 |
TB2 TE2 HarmonicBondType 2.34 260 |
| 101 |
|
| 102 |
TB3 TE3 HarmonicBondType 3.12 260 |
| 103 |
|
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|
| 105 |
|
| 106 |
//Atom1 Atom2 CubicBondType b0 K3 K2 K1 K0 |
| 107 |
|
| 108 |
//V_CubicBondType = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
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|
| 110 |
|
| 111 |
|
| 112 |
|
| 113 |
|
| 114 |
//Atom1 Atom2 QuadraticBondType b0 K4 K3 K2 K1 K0 |
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|
| 116 |
//V_QuadraticBondType = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
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|
| 118 |
|
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|
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|
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|
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//Atom1 Atom2 PolynomialBondType b0 i Ki [j Kj] |
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|
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//V_QuadraticBondType = Ki(b - b0)^i + Kj(b - b0)^j + ... |
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|
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|
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end BondTypes |
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|
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|
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|
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begin BendTypes |
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|
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|
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|
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//HarmonicBendType |
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|
| 140 |
//Atom1 Atom2 Atom3 HarmonicBendType Ktheta Theta0 |
| 141 |
|
| 142 |
//V_HarmonicBendType = Ktheta(Theta - Theta0)^2 |
| 143 |
|
| 144 |
//Ktheta: kcal/mole/rad**2 |
| 145 |
|
| 146 |
//Theta0: degrees |
| 147 |
|
| 148 |
//HarmonicBendType examples |
| 149 |
|
| 150 |
HEAD CH2 HEAD HarmonicBendType 58.84 114.0 |
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|
| 152 |
HEAD CH2 CH3 HarmonicBendType 58.84 114.0 |
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|
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HEAD CH2 CH2 HarmonicBendType 58.84 114.0 |
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|
| 156 |
HEAD TB1 TB1 HarmonicBendType 58.84 114.0 |
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|
| 158 |
HEAD TB2 TB2 HarmonicBendType 58.84 114.0 |
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|
| 160 |
HEAD TB3 TB3 HarmonicBendType 58.84 114.0 |
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|
| 162 |
HEAD CH2 CH HarmonicBendType 58.84 114.0 |
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|
| 164 |
HEAD CH CH3 HarmonicBendType 58.84 112.0 |
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|
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HEAD CH CH2 HarmonicBendType 58.84 112.0 |
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|
| 168 |
HEAD CH CH HarmonicBendType 58.84 112.0 |
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|
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CH3 CH2 CH3 HarmonicBendType 58.84 114.0 |
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|
| 172 |
CH3 CH2 CH2 HarmonicBendType 58.84 114.0 |
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|
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CH3 CH2 CH HarmonicBendType 58.84 114.0 |
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|
| 176 |
CH3 CH CH3 HarmonicBendType 58.84 112.0 |
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|
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CH3 CH CH2 HarmonicBendType 58.84 112.0 |
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|
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CH3 CH CH HarmonicBendType 58.84 112.0 |
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|
| 182 |
CH2 CH2 CH2 HarmonicBendType 58.84 114.0 |
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|
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CH2 CH2 CH HarmonicBendType 58.84 114.0 |
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|
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CH2 CH CH2 HarmonicBendType 58.84 112.0 |
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|
| 188 |
CH2 CH CH HarmonicBendType 58.84 112.0 |
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|
| 190 |
CH CH2 CH HarmonicBendType 58.84 114.0 |
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|
| 192 |
CH CH CH HarmonicBendType 58.84 112.0 |
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|
| 194 |
TB1 TB1 TB1 HarmonicBendType 58.84 114.0 |
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|
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TB2 TB2 TB2 HarmonicBendType 58.84 114.0 |
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|
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TB3 TB3 TB3 HarmonicBendType 58.84 114.0 |
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|
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TE1 TB1 TB1 HarmonicBendType 58.84 114.0 |
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|
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TE2 TB2 TB2 HarmonicBendType 58.84 114.0 |
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|
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TE3 TB3 TB3 HarmonicBendType 58.84 114.0 |
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|
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|
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|
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//GhostBend |
| 209 |
|
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//Atom1 Atom2 GHOST GhostBendType Ktheta Theta0 |
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|
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//Atom2 must be directional atom |
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|
| 214 |
//GhostBendType examples |
| 215 |
|
| 216 |
CH2 HEAD GHOST GhostBendType 0.00176972 129.783 |
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|
| 218 |
CH2 HEAD GHOST GhostBendType 58.84 90.0 |
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|
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TB1 HEAD GHOST GhostBendType 58.84 90.0 |
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|
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TB2 HEAD GHOST GhostBendType 58.84 90.0 |
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|
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TB3 HEAD GHOST GhostBendType 58.84 90.0 |
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|
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|
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|
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//UreyBradleyBend |
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|
| 230 |
//Atom1 Atom2 Atom3 UreyBradleyBend Ktheta Theta0 Kub S0 |
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|
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//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
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|
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//Ktheta: kcal/mole/rad**2 |
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|
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//Theta0: degrees |
| 237 |
|
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//Kub: kcal/mole/A**2 |
| 239 |
|
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//S0: A |
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|
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|
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|
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//CubicBendType |
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|
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//Atom1 Atom2 Atom3 CubicBendType Theta0 K3 K2 K1 K0 |
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|
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//V_CubicBendType = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
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|
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|
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|
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//QuadraticBendType |
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|
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//Atom1 Atom2 Atom3 QuadraticBendType Theta0 K4 K3 K2 K1 K0 |
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|
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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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|
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|
| 259 |
|
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//PolynomialBendType |
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|
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//Atom1 Atom2 Atom3 PolynomialBendType Theta0 i Ki [j Kj] |
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|
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//V_PolynomialBendType = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
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|
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|
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|
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end BendTypes |
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|
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|
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|
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begin TorsionTypes |
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|
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|
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|
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//CubicTorsionType |
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|
| 278 |
//Atom1 Atom2 Atom3 Atom4 CubicTorsionType k3 k2 k1 k0 ( all are kcal/mol ) |
| 279 |
|
| 280 |
//V_CubicTorsionType = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
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|
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//CubicTorsionType Examples |
| 283 |
|
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HEAD CH2 CH2 HEAD CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
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|
| 286 |
HEAD CH2 CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
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HEAD CH CH HEAD CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 290 |
HEAD CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
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|
| 292 |
HEAD CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 294 |
HEAD CH CH2 CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 296 |
HEAD CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 298 |
HEAD CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
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|
| 300 |
HEAD CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 302 |
HEAD CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 304 |
HEAD CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 306 |
HEAD CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 307 |
|
| 308 |
HEAD CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 309 |
|
| 310 |
HEAD CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 312 |
HEAD CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
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|
| 314 |
HEAD TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
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|
| 316 |
HEAD TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 317 |
|
| 318 |
HEAD TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 319 |
|
| 320 |
CH3 CH2 CH2 CH3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 321 |
|
| 322 |
CH3 CH2 CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 323 |
|
| 324 |
CH3 CH CH CH3 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 325 |
|
| 326 |
CH3 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
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|
| 328 |
CH3 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 329 |
|
| 330 |
CH3 CH CH2 CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 331 |
|
| 332 |
CH3 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 333 |
|
| 334 |
CH3 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 335 |
|
| 336 |
CH3 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 337 |
|
| 338 |
CH3 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 339 |
|
| 340 |
CH3 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 341 |
|
| 342 |
CH2 CH2 CH2 CH2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 343 |
|
| 344 |
CH2 CH2 CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 345 |
|
| 346 |
CH2 CH CH CH2 CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 347 |
|
| 348 |
CH2 CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 349 |
|
| 350 |
CH2 CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 351 |
|
| 352 |
CH2 CH CH2 CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 353 |
|
| 354 |
CH2 CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 355 |
|
| 356 |
CH CH2 CH2 CH CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 357 |
|
| 358 |
CH CH2 CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 359 |
|
| 360 |
CH CH CH CH CubicTorsionType 3.3254 -0.4215 -1.686 1.1661 |
| 361 |
|
| 362 |
TB1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 363 |
|
| 364 |
TB2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 365 |
|
| 366 |
TB3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 367 |
|
| 368 |
TE1 TB1 TB1 TB1 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 369 |
|
| 370 |
TE2 TB2 TB2 TB2 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 371 |
|
| 372 |
TE3 TB3 TB3 TB3 CubicTorsionType 5.9602 -0.2568 -3.802 2.1586 |
| 373 |
|
| 374 |
|
| 375 |
|
| 376 |
//CharmmTorsionType |
| 377 |
|
| 378 |
//Atom1 Atom2 Atom3 Atom4 CharmmTorsionType Kchi n delta [Kchi n delta] |
| 379 |
|
| 380 |
//V_CharmmTorsionType = Kchi(1 + cos(n(chi) - delta)) |
| 381 |
|
| 382 |
//Kchi: kcal/mole |
| 383 |
|
| 384 |
//n: multiplicity |
| 385 |
|
| 386 |
//delta: degrees |
| 387 |
|
| 388 |
//in some cases, a CharmmTorsionType may have two or three terms. If n is equal to 0, it falls back to harmonic form |
| 389 |
|
| 390 |
|
| 391 |
|
| 392 |
//QuadraticTorsionType |
| 393 |
|
| 394 |
//Atom1 Atom2 Atom3 Atom4 QuadraticTorsionType k4 k3 k2 k1 k0 ( all are kcal/mol ) |
| 395 |
|
| 396 |
//V_QuadraticTorsionType = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
| 397 |
|
| 398 |
|
| 399 |
|
| 400 |
//PolynomialTorsionType |
| 401 |
|
| 402 |
//Atom1 Atom2 Atom3 Atom4 PolynomialTorsionType i Ki [j Kj] |
| 403 |
|
| 404 |
//VPolynomialTorsionType = Ki (cos phi)^i + ... + Kj (cos phi)^j |
| 405 |
|
| 406 |
|
| 407 |
|
| 408 |
end TorsionTypes |
