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! This is the forcefield file for the TraPPE force field. |
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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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#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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TE3 0 0 65.0 0.185 8.0 |
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#BondTypes |
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!Atom1 Atom2 type distance |
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!Atom1 Atom2 type distance k0 (kcal/mol) |
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HEAD CH3 fixed 2.75 |
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HEAD CH2 fixed 2.75 |
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HEAD CH fixed 2.75 |
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HEAD TB1 fixed 2.76 |
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HEAD TB2 fixed 3.20 |
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HEAD TB3 fixed 3.63 |
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CH3 CH3 fixed 1.54 |
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CH3 CH2 fixed 1.54 |
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CH3 CH fixed 1.54 |
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CH2 CH2 fixed 1.54 |
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CH2 CH fixed 1.54 |
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CH CH fixed 1.54 |
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TB1 TB1 fixed 1.56 |
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TB2 TB2 fixed 2.34 |
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TB3 TB3 fixed 3.12 |
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TB1 TE1 fixed 1.56 |
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TB2 TE2 fixed 2.34 |
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TB3 TE3 fixed 3.12 |
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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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