| 1 |
gezelter |
1751 |
// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF) |
| 2 |
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// |
| 3 |
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// The sections are divided into AtomTypes |
| 4 |
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// |
| 5 |
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// many parameters (but not all) are derived from the TRAPPE force field |
| 6 |
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// of Siepmann's group. |
| 7 |
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| 8 |
gezelter |
1870 |
begin BaseAtomTypes |
| 9 |
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//Name mass (amu) |
| 10 |
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O 15.9994 |
| 11 |
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H 1.0079 |
| 12 |
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M 0.0 |
| 13 |
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end BaseAtomTypes |
| 14 |
gezelter |
1751 |
|
| 15 |
gezelter |
1870 |
begin AtomTypes |
| 16 |
gezelter |
1751 |
//Name mass (amu) |
| 17 |
gezelter |
1870 |
O_TIP4P_FQ O |
| 18 |
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H_TIP4P_FQ H |
| 19 |
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M_TIP4P_FQ M |
| 20 |
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end AtomTypes |
| 21 |
gezelter |
1751 |
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| 22 |
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begin LennardJonesAtomTypes |
| 23 |
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//Name epsilon sigma |
| 24 |
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O_TIP4P_FQ 0.2862 3.159 |
| 25 |
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end LennardJonesAtomTypes |
| 26 |
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| 27 |
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begin ChargeAtomTypes |
| 28 |
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// Name charge |
| 29 |
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//O_TIP4P_FQ 0.0 |
| 30 |
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//H_TIP4P_FQ 0.0 |
| 31 |
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//M_TIP4P_FQ 0.0 |
| 32 |
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end ChargeAtomTypes |
| 33 |
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| 34 |
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| 35 |
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begin FluctuatingChargeAtomTypes |
| 36 |
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//Name chi (kcal/mol e) hardness (kcal/(mol*e^2)) slaterN slaterZeta ChargeMass (fs^2 kcal/ e^2 mol) |
| 37 |
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//Values obtained from Rick, Stuart, and Berne J Chem Phys, 1994, 101 |
| 38 |
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//Since they gave chi as an electronegativity difference, we will assign Oxygen's (the M site |
| 39 |
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//actually for TIP4P) electronegativity from Rappe and Goddard III, and setting H to equal |
| 40 |
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//the difference |
| 41 |
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// Rappe and Goddard, O or M chi: 8.741 eV = 201.5705 kcal/mol |
| 42 |
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// Rick, Stuart, and Berne, delta Chi between O and H = 68.49 |
| 43 |
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// SlaterZeta has units of Bohr radius |
| 44 |
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// Fictitious ChargeMass has units of (fs / e)^2 kcal / mol (note the ps->fs difference between |
| 45 |
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// this code and the Rick, Stuart, and Berne paper |
| 46 |
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H_TIP4P_FQ 133.0805 353.0 1 0.90 60.0 |
| 47 |
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M_TIP4P_FQ 201.5705 371.6 2 1.63 60.0 |
| 48 |
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end FluctuatingChargeAtomTypes |
