| 1 |
! This is the forcefield file for the Embedded Atom Method Force Field (EAM_FF). |
| 2 |
! |
| 3 |
! There is only a section for AtomTypes which defines mass and the name |
| 4 |
! of the file which contains the rho(r), phi(r) and F[rho] functions. |
| 5 |
|
| 6 |
begin BaseAtomTypes |
| 7 |
Au 196.97 |
| 8 |
Ag 107.87 |
| 9 |
Cu 63.550 |
| 10 |
Ni 58.710 |
| 11 |
Pd 106.40 |
| 12 |
Pt 195.09 |
| 13 |
Al 26.98 |
| 14 |
C 12.01 |
| 15 |
O 16.00 |
| 16 |
//C 1000000 |
| 17 |
//O 1000000 |
| 18 |
Na 22.99 |
| 19 |
Cl 200 |
| 20 |
M_CO 0.0 |
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end BaseAtomTypes |
| 22 |
|
| 23 |
begin EAMAtomTypes |
| 24 |
Au Au.u3.funcfl |
| 25 |
Ag Ag.u3.funcfl |
| 26 |
Cu Cu.u3.funcfl |
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Ni Ni.u3.funcfl |
| 28 |
Pd Pd.u3.funcfl |
| 29 |
Pt Pt.u3.funcfl |
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end EAMAtomTypes |
| 31 |
|
| 32 |
begin AtomTypes |
| 33 |
//name baseatomtype |
| 34 |
CO C |
| 35 |
OC O |
| 36 |
C_FQ C |
| 37 |
O_FQ O |
| 38 |
M_FQ M_CO |
| 39 |
Pt_FQ Pt |
| 40 |
end AtomTypes |
| 41 |
|
| 42 |
begin ChargeAtomTypes |
| 43 |
Na 1.0 |
| 44 |
Cl -1.0 |
| 45 |
//My new values |
| 46 |
CO -0.831 |
| 47 |
OC -1.062 |
| 48 |
M_CO 1.891 |
| 49 |
Pt_FQ 0.0 |
| 50 |
end ChargeAtomTypes |
| 51 |
|
| 52 |
begin BondTypes |
| 53 |
//Atom1 Atom2 Harmonic b0 kb (kcal/mole) |
| 54 |
// not real values |
| 55 |
//CO OC Harmonic 1.13 9999.99 |
| 56 |
end BondTypes |
| 57 |
|
| 58 |
begin LennardJonesAtomTypes |
| 59 |
//Not real values |
| 60 |
// epsilon sigma |
| 61 |
//Na 0.118 2.579 |
| 62 |
Cl 0.118 2.579 |
| 63 |
//J. P. Bouanich |
| 64 |
//J. Quant. Spectrosc. Radiation Transfer Vol 47, No. 4 pp 243-250, 1992 |
| 65 |
//CO 0.0627 3.56379 |
| 66 |
//OC 0.1029339 3.0058 |
| 67 |
|
| 68 |
//Karplus and Straub |
| 69 |
CO 0.0262 3.83 |
| 70 |
OC 0.1591 3.12 |
| 71 |
C_FQ 0.0262 3.83 |
| 72 |
O_FQ 0.1591 3.12 |
| 73 |
end LennardJonesAtomTypes |
| 74 |
|
| 75 |
begin NonBondedInteractions |
| 76 |
//LennardJones |
| 77 |
//sigma epsilon |
| 78 |
//Parameter Set 9, ... |
| 79 |
Pt CO LennardJones 1.3 15 |
| 80 |
//Pt_FQ Na LennardJones 3.0 0.5 |
| 81 |
Pt_FQ Cl LennardJones 3.0 0.5 |
| 82 |
|
| 83 |
//Repulsive Morse |
| 84 |
// r0 D0 beta0 |
| 85 |
//Parameter Set 9, appeared to have best atop preference (may have been fluke) |
| 86 |
Pt OC ShiftedMorse 3.8 3.0 1.0 |
| 87 |
|
| 88 |
end NonBondedInteractions |
| 89 |
|
| 90 |
begin MultipoleAtomTypes |
| 91 |
// |
| 92 |
end MultipoleAtomTypes |
| 93 |
|
| 94 |
begin FluctuatingChargeAtomTypes |
| 95 |
//Name chi (kcal/mol e) hardness (kcal/(mol*e^2)) slaterN slaterZeta ChargeMass (fs^2 kcal/ e^2 mol) |
| 96 |
//Values obtained from Rick, Stuart, and Berne J Chem Phys, 1994, 101 |
| 97 |
//Since they gave chi as an electronegativity difference, we will assign Oxygen's (the M site |
| 98 |
//actually for TIP4P) electronegativity from Rappe and Goddard III, and setting H to equal |
| 99 |
//the difference |
| 100 |
// Rappe and Goddard, O or M chi: 8.741 eV = 201.5705 kcal/mol |
| 101 |
// Rick, Stuart, and Berne, delta Chi between O and H = 68.49 |
| 102 |
// SlaterZeta has units of Bohr radius |
| 103 |
// Fictitious ChargeMass has units of (fs / e)^2 kcal / mol (note the ps->fs difference between |
| 104 |
// this code and the Rick, Stuart, and Berne paper |
| 105 |
//Name chargeMass (fs^2 kcal/e^2 mol) hardness/multipleMinima chi (kcal/mol e) hardness (kcal/mol*e^2) slaterN slaterZeta |
| 106 |
Pt_FQ 400.0 Hardness 128.5 150.86 6 1.81 |
| 107 |
end FluctuatingChargeAtomTypes |
| 108 |
|
