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jmichalk |
1975 |
! This is the forcefield file for the Embedded Atom Method Force Field (EAM_FF). |
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! |
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! There is only a section for AtomTypes which defines mass and the name |
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! of the file which contains the rho(r), phi(r) and F[rho] functions. |
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begin BaseAtomTypes |
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Au 196.97 |
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Ag 107.87 |
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Cu 63.550 |
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Ni 58.710 |
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Pd 106.40 |
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Pt 195.09 |
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Al 26.98 |
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C 12.01 |
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O 16.00 |
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//C 1000000 |
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//O 1000000 |
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Na 22.99 |
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Cl 200 |
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M_CO 0.0 |
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end BaseAtomTypes |
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begin EAMAtomTypes |
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Au Au.u3.funcfl |
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Ag Ag.u3.funcfl |
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Cu Cu.u3.funcfl |
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Ni Ni.u3.funcfl |
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Pd Pd.u3.funcfl |
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Pt Pt.u3.funcfl |
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end EAMAtomTypes |
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begin AtomTypes |
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//name baseatomtype |
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CO C |
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OC O |
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C_FQ C |
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O_FQ O |
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M_FQ M_CO |
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Pt_FQ Pt |
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end AtomTypes |
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begin ChargeAtomTypes |
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Na 1.0 |
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Cl -1.0 |
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//My new values |
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CO -0.831 |
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OC -1.062 |
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M_CO 1.891 |
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Pt_FQ 0.0 |
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end ChargeAtomTypes |
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begin BondTypes |
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//Atom1 Atom2 Harmonic b0 kb (kcal/mole) |
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// not real values |
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//CO OC Harmonic 1.13 9999.99 |
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end BondTypes |
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begin LennardJonesAtomTypes |
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//Not real values |
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// epsilon sigma |
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//Na 0.118 2.579 |
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Cl 0.118 2.579 |
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//J. P. Bouanich |
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//J. Quant. Spectrosc. Radiation Transfer Vol 47, No. 4 pp 243-250, 1992 |
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//CO 0.0627 3.56379 |
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//OC 0.1029339 3.0058 |
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//Karplus and Straub |
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CO 0.0262 3.83 |
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OC 0.1591 3.12 |
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C_FQ 0.0262 3.83 |
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O_FQ 0.1591 3.12 |
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end LennardJonesAtomTypes |
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begin NonBondedInteractions |
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//LennardJones |
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//sigma epsilon |
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//Parameter Set 9, ... |
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Pt CO LennardJones 1.3 15 |
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//Pt_FQ Na LennardJones 3.0 0.5 |
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Pt_FQ Cl LennardJones 3.0 0.5 |
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//Repulsive Morse |
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// r0 D0 beta0 |
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//Parameter Set 9, appeared to have best atop preference (may have been fluke) |
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Pt OC ShiftedMorse 3.8 3.0 1.0 |
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end NonBondedInteractions |
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begin MultipoleAtomTypes |
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// |
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end MultipoleAtomTypes |
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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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//the difference |
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// Rappe and Goddard, O or M chi: 8.741 eV = 201.5705 kcal/mol |
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// Rick, Stuart, and Berne, delta Chi between O and H = 68.49 |
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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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//Name chargeMass (fs^2 kcal/e^2 mol) hardness/multipleMinima chi (kcal/mol e) hardness (kcal/mol*e^2) slaterN slaterZeta |
| 106 |
gezelter |
1981 |
Pt_FQ 400.0 Hardness 128.5 150.86 6 1.81 |
| 107 |
jmichalk |
1975 |
end FluctuatingChargeAtomTypes |
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