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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 |
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// |
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//any 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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//Name mass (amu) |
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CH4 16.05 |
10 |
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CH3 15.04 |
11 |
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CH2 14.03 |
12 |
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CH 13.02 |
13 |
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SSD 18.0153 |
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HEAD 196 |
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TB1 14.03 |
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TE1 15.04 |
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TB2 21.05 |
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TE2 22.56 |
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TB3 28.06 |
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TE3 30.08 |
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H 1.00794 |
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He 4.002602 |
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C 12.0107 |
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N 14.00674 |
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O 15.9994 |
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F 18.9984032 |
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Ne 20.1797 |
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S 32.066 |
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Cl 35.4527 |
30 |
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Ar 39.948 |
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Br 79.904 |
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Kr 83.80 |
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end AtomTypes |
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begin DirectionalAtomTypes |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
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SSD 1.7696 0.6145 1.1550 |
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SSD1 1.7696 0.6145 1.1550 |
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SSD_E 1.7696 0.6145 1.1550 |
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SSD_RF 1.7696 0.6145 1.1550 |
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HEAD 1125 1125 250 |
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end DirectionalAtomTypes |
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begin LennardJonesAtomTypes |
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//Name epsilon sigma |
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CH4 0.279 3.73 |
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CH3 0.185 3.75 |
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CH2 0.0866 3.95 |
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CH 0.0189 4.68 |
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SSD 0.152 3.035 |
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HEAD 0.185 .75 |
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TB1 0.0866 4.0 |
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TE1 0.185 4.0 |
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TB2 0.25 6.0 |
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TE2 0.5 6.0 |
56 |
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TB3 0.5 8.0 |
57 |
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TE3 0.75 8.0 |
58 |
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H 0.017090056482 2.81 |
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He 0.020269601874 2.28 |
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C 0.101745452544 3.35 |
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N 0.074123151951 3.31 |
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O 0.122412497592 2.95 |
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F 0.104924997936 2.83 |
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Ne 0.09339914589 2.72 |
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S 0.36366050421 3.52 |
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Cl 0.344781953445 3.35 |
67 |
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Ar 0.238068461226 3.41 |
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Br 0.511111921764 3.54 |
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Kr 0.32590340268 3.83 |
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end LennardJonesAtomTypes |
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begin ChargeAtomTypes |
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end ChargeAtomTypes |
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begin DipoleAtomTypes |
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end DipoleAtomTypes |
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begin StickyAtomTypes |
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end StickyAtomTypes |
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begin DirectionalAtomType |
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//AtomTypeName isDipole isSticky I_xx (amu*Ang^2) I_yy I_zz dipole (Debye) w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
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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 |
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HEAD 1 0 1125 1125 250 20.6 |
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end DirectionalAtomType |
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begin BondTypes |
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//Atom1 Atom2 Fixed |
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//V_Fixed = 0 |
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|
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//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
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//V_Harmonic = Kb(b- bo)^2 |
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//Harmonic Examples |
96 |
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HEAD CH3 Harmonic 2.75 260 |
97 |
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HEAD CH2 Harmonic 2.75 260 |
98 |
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HEAD CH Harmonic 2.75 260 |
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HEAD TB1 Harmonic 2.76 260 |
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HEAD TB2 Harmonic 3.20 260 |
101 |
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HEAD TB3 Harmonic 3.63 260 |
102 |
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CH3 CH3 Harmonic 1.526 260 |
103 |
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CH3 CH2 Harmonic 1.526 260 |
104 |
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CH3 CH Harmonic 1.526 260 |
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CH2 CH2 Harmonic 1.526 260 |
106 |
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CH2 CH Harmonic 1.526 260 |
107 |
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CH CH Harmonic 1.526 260 |
108 |
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TB1 TB1 Harmonic 1.526 260 |
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TB2 TB2 Harmonic 2.34 260 |
110 |
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TB3 TB3 Harmonic 3.12 260 |
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TB1 TE1 Harmonic 1.526 260 |
112 |
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TB2 TE2 Harmonic 2.34 260 |
113 |
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TB3 TE3 Harmonic 3.12 260 |
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|
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//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
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//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
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//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 |
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//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
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//Atom1 Atom2 Polynomial b0 i Ki [j Kj] |
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//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
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126 |
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end s |
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begin BendTypes |
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//Harmonic |
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//Atom1 Atom2 Atom3 Harmonic Ktheta Theta0 |
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//V_Harmonic = Ktheta(Theta - Theta0)^2 |
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//Ktheta: kcal/mole/rad**2 |
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//Theta0: degrees |
136 |
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//Harmonic examples |
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HEAD CH2 HEAD Harmonic 58.84 114.0 |
138 |
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HEAD CH2 CH3 Harmonic 58.84 114.0 |
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HEAD CH2 CH2 Harmonic 58.84 114.0 |
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HEAD TB1 TB1 Harmonic 58.84 114.0 |
141 |
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HEAD TB2 TB2 Harmonic 58.84 114.0 |
142 |
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HEAD TB3 TB3 Harmonic 58.84 114.0 |
143 |
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HEAD CH2 CH Harmonic 58.84 114.0 |
144 |
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HEAD CH CH3 Harmonic 58.84 112.0 |
145 |
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HEAD CH CH2 Harmonic 58.84 112.0 |
146 |
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HEAD CH CH Harmonic 58.84 112.0 |
147 |
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CH3 CH2 CH3 Harmonic 58.84 114.0 |
148 |
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CH3 CH2 CH2 Harmonic 58.84 114.0 |
149 |
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CH3 CH2 CH Harmonic 58.84 114.0 |
150 |
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CH3 CH CH3 Harmonic 58.84 112.0 |
151 |
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CH3 CH CH2 Harmonic 58.84 112.0 |
152 |
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CH3 CH CH Harmonic 58.84 112.0 |
153 |
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CH2 CH2 CH2 Harmonic 58.84 114.0 |
154 |
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CH2 CH2 CH Harmonic 58.84 114.0 |
155 |
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CH2 CH CH2 Harmonic 58.84 112.0 |
156 |
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CH2 CH CH Harmonic 58.84 112.0 |
157 |
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CH CH2 CH Harmonic 58.84 114.0 |
158 |
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CH CH CH Harmonic 58.84 112.0 |
159 |
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TB1 TB1 TB1 Harmonic 58.84 114.0 |
160 |
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TB2 TB2 TB2 Harmonic 58.84 114.0 |
161 |
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TB3 TB3 TB3 Harmonic 58.84 114.0 |
162 |
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TE1 TB1 TB1 Harmonic 58.84 114.0 |
163 |
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TE2 TB2 TB2 Harmonic 58.84 114.0 |
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TE3 TB3 TB3 Harmonic 58.84 114.0 |
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//GhostBend |
167 |
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//Atom1 Atom2 GHOST GhostBend Ktheta Theta0 |
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//Atom2 must be directional atom |
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//Ghost examples |
170 |
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CH2 HEAD GHOST GhostBend 0.00176972 129.783 |
171 |
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CH2 HEAD GHOST GhostBend 58.84 90.0 |
172 |
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TB1 HEAD GHOST GhostBend 58.84 90.0 |
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TB2 HEAD GHOST GhostBend 58.84 90.0 |
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TB3 HEAD GHOST GhostBend 58.84 90.0 |
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//UreyBradley |
177 |
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//Atom1 Atom2 Atom3 UreyBradley Ktheta Theta0 Kub S0 |
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//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
179 |
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//Ktheta: kcal/mole/rad**2 |
180 |
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//Theta0: degrees |
181 |
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//Kub: kcal/mole/A**2 |
182 |
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//S0: A |
183 |
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184 |
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//Cubic |
185 |
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//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 |
186 |
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//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
187 |
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|
188 |
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//Quartic |
189 |
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//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 |
190 |
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//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
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|
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//Polynomial |
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//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] |
194 |
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//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
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|
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end BendTypes |
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begin TorsionTypes |
199 |
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//Cubic |
201 |
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//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) |
202 |
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//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
203 |
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//Cubic Examples |
204 |
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HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
207 |
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HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
208 |
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HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
209 |
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HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
210 |
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HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
211 |
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HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
212 |
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HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
213 |
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HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
214 |
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HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
215 |
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HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
216 |
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HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
217 |
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HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
218 |
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HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
219 |
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HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
220 |
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HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
221 |
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HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
222 |
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CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
223 |
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CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
224 |
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CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
225 |
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CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
226 |
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CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
227 |
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CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
228 |
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CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
229 |
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CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
230 |
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CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
231 |
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CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
232 |
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CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
233 |
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CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
234 |
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CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
235 |
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CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
236 |
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CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
237 |
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CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
238 |
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CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
239 |
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CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
240 |
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CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
241 |
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CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
242 |
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CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
243 |
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TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
244 |
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TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
245 |
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TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
246 |
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TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
247 |
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TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
248 |
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TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
249 |
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|
250 |
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//Charmm |
251 |
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//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
252 |
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//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
253 |
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//Kchi: kcal/mole |
254 |
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//n: multiplicity |
255 |
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//delta: degrees |
256 |
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//in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form |
257 |
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|
258 |
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//Quartic |
259 |
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//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) |
260 |
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//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
261 |
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|
262 |
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//Polynomial |
263 |
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//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
264 |
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//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
265 |
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|
266 |
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end TorsionTypes |