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! This is the forcefield file for the TraPPE force field. |
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! the sections are divided into AtomTypes, BondTypes, BendTypes, |
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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) |
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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 18.03 0.152 3.051 2.35 0.07715 3.7284 |
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SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
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HEAD 1 0 196 0.185 5.75 20.6 |
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TB1 0 0 57.375 0.0866 4.0 |
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TE1 0 0 65.0 0.185 4.0 |
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#BendTypes |
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!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 ( k1 -> kcal/mol/degrees^2; theta_0 ->degrees ) |
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!V_bend = k1 * ( th - th0 )^2 + k2 * ( th - th0 ) + k3 |
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!Atom1 Atom2 Atom3 type k1 k2 k3 theta_0 |
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! |
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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 |