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! This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF). |
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! The sections are divided into AtomTypes, BondTypes, BendTypes, |
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! and TorsionTypes. |
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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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#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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#BondTypes |
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!Atom1 Atom2 type distance k0 (kcal/mol) |
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HEAD CH3 fixed 2.75 260 |
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HEAD CH2 fixed 2.75 260 |
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HEAD CH fixed 2.75 260 |
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HEAD TB1 fixed 2.76 260 |
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HEAD TB2 fixed 3.20 260 |
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HEAD TB3 fixed 3.63 260 |
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CH3 CH3 fixed 1.526 260 |
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CH3 CH2 fixed 1.526 260 |
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CH3 CH fixed 1.526 260 |
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CH2 CH2 fixed 1.526 260 |
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CH2 CH fixed 1.526 260 |
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CH CH fixed 1.526 260 |
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TB1 TB1 fixed 1.526 260 |
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TB2 TB2 fixed 2.34 260 |
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TB3 TB3 fixed 3.12 260 |
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TB1 TE1 fixed 1.526 260 |
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TB2 TE2 fixed 2.34 260 |
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TB3 TE3 fixed 3.12 260 |
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#BendTypes |
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!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 |
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! Units require ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
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! consistent with the functional form: |
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! V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
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GHOST HEAD CH2 quadratic 0.00176972 0.0 0.0 129.783 |
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HEAD CH2 HEAD quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH2 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD TB1 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD TB2 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD TB3 GHOST quadratic 58.84 0.0 0.0 90.0 |
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HEAD CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
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HEAD TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
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HEAD TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
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HEAD TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH2 CH quadratic 58.84 0.0 0.0 114.0 |
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HEAD CH CH3 quadratic 58.84 0.0 0.0 112.0 |
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HEAD CH CH2 quadratic 58.84 0.0 0.0 112.0 |
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HEAD CH CH quadratic 58.84 0.0 0.0 112.0 |
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CH3 CH2 CH3 quadratic 58.84 0.0 0.0 114.0 |
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CH3 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
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CH3 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
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CH3 CH CH3 quadratic 58.84 0.0 0.0 112.0 |
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CH3 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
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CH3 CH CH quadratic 58.84 0.0 0.0 112.0 |
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CH2 CH2 CH2 quadratic 58.84 0.0 0.0 114.0 |
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CH2 CH2 CH quadratic 58.84 0.0 0.0 114.0 |
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CH2 CH CH2 quadratic 58.84 0.0 0.0 112.0 |
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CH2 CH CH quadratic 58.84 0.0 0.0 112.0 |
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CH CH2 CH quadratic 58.84 0.0 0.0 114.0 |
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CH CH CH quadratic 58.84 0.0 0.0 112.0 |
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TB1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
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TB2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
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TB3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
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TE1 TB1 TB1 quadratic 58.84 0.0 0.0 114.0 |
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TE2 TB2 TB2 quadratic 58.84 0.0 0.0 114.0 |
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TE3 TB3 TB3 quadratic 58.84 0.0 0.0 114.0 |
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#TorsionTypes |
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!Atom1 Atom2 Atom3 Atom4 type k1 k2 k3 k4 ( all are kcal/mol ) |
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!V_torsion = k1(cos phi)^3 + k2(cos phi)^2 + k3(cos phi) + k4 |
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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 |
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HEAD CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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HEAD TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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HEAD TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH2 CH3 cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH3 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH2 CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH3 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH3 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH2 CH2 CH2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH2 CH2 CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH CH2 cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH2 CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH2 CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH2 CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH CH2 CH2 CH cubic 5.9602 -0.2568 -3.802 2.1586 |
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CH CH2 CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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CH CH CH CH cubic 3.3254 -0.4215 -1.686 1.1661 |
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TB1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
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TB2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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TB3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE1 TB1 TB1 TB1 cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE2 TB2 TB2 TB2 cubic 5.9602 -0.2568 -3.802 2.1586 |
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TE3 TB3 TB3 TB3 cubic 5.9602 -0.2568 -3.802 2.1586 |
