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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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! |
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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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#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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! |
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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 |
