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begin FluctuatingChargeAtomTypes |
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//Name chi (kcal/mol e) hardness (kcal/(mol*e^2)) slaterN slaterZeta ChargeMass (fs^2 kcal/ e^2 mol) |
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//Values obtained from Rick, Stuart, and Berne J Chem Phys, 1994, 101 |
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//Since they gave chi as an electronegativity difference, we will assign Oxygen's (the M site |
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//actually for TIP4P) electronegativity from Rappe and Goddard III, and setting H to equal |
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// SlaterZeta has units of Bohr radius |
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// Fictitious ChargeMass has units of (fs / e)^2 kcal / mol (note the ps->fs difference between |
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// this code and the Rick, Stuart, and Berne paper |
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< |
H_TIP4P_FQ 133.0805 353.0 1 0.90 60.0 |
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< |
M_TIP4P_FQ 201.5705 371.6 2 1.63 60.0 |
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> |
//Name ChargeMass (fs^2 kcal/e^2 mol) chi (kcal/mol e) hardness (kcal/(mol*e^2)) slaterN slaterZeta |
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> |
H_TIP4P_FQ 60.0 Hardness 133.0805 353.0 1 0.90 |
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> |
M_TIP4P_FQ 60.0 Hardness 201.5705 371.6 2 1.63 |
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end FluctuatingChargeAtomTypes |
