| 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 |
Na+ 100000000.00 |
| 15 |
Cl- 100000000.00 |
| 16 |
end BaseAtomTypes |
| 17 |
|
| 18 |
begin EAMAtomTypes |
| 19 |
Au Au.u3.funcfl |
| 20 |
Ag Ag.u3.funcfl |
| 21 |
Cu Cu.u3.funcfl |
| 22 |
Ni Ni.u3.funcfl |
| 23 |
Pd Pd.u3.funcfl |
| 24 |
Pt Pt.u3.funcfl |
| 25 |
end EAMAtomTypes |
| 26 |
|
| 27 |
|
| 28 |
begin ChargeAtomTypes |
| 29 |
Na+ 1.0 |
| 30 |
Cl- -1.0 |
| 31 |
end ChargeAtomTypes |
| 32 |
|
| 33 |
//begin LennardJonesAtomTypes |
| 34 |
//Cl- 0.100 4.445 |
| 35 |
//Na+ 0.118 2.579 |
| 36 |
//end LennardJonesAtomTypes |
| 37 |
|
| 38 |
|
| 39 |
// Metal non-metal interactions. |
| 40 |
// Format: Metal Atom Type, Non-Metal Atom Type, Interaction Type, Interaction Parameters |
| 41 |
// Where interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse |
| 42 |
|
| 43 |
// begin MetalNonMetalInteractions |
| 44 |
//LennardJones |
| 45 |
// sigma epsilon |
| 46 |
//Au CH3 LennardJones 3.54 0.2146 |
| 47 |
//Au CH2 LennardJones 3.54 0.1749 |
| 48 |
//Au SH LennardJones 2.40 8.465 |
| 49 |
//Au S LennardJones 2.40 8.465 |
| 50 |
//MINE |
| 51 |
//Au Na+ LennardJones ? ? |
| 52 |
//Au Cl- LennardJones ? ? |
| 53 |
|
| 54 |
|
| 55 |
//Shifted Morse |
| 56 |
// r0 D0 beta0 |
| 57 |
//Au O_SPCE ShiftedMorse 3.70 0.0424 0.769 |
| 58 |
|
| 59 |
//Repulsive Morse |
| 60 |
// r0 D0 beta0 |
| 61 |
//Au H_SPCE RepulsiveMorse -1.00 0.00850 0.769 |
| 62 |
|
| 63 |
//end MetalNonMetalInteractions |
| 64 |
|
| 65 |
|
| 66 |
|
| 67 |
|
| 68 |
|
| 69 |
|
| 70 |
begin DirectionalAtomTypes |
| 71 |
//Name I_xx I_yy I_zz (units are amu * Angstrom^2) |
| 72 |
Au 0.37 0.37 0.0 |
| 73 |
end DirectionalAtomTypes |
| 74 |
|
| 75 |
begin MultipoleAtomTypes |
| 76 |
// OpenMD currently only supports charge-charge, charge-dipole, |
| 77 |
// dipole-dipole, and charge-quadrupole interactions. |
| 78 |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
| 79 |
// possible formats for a multipolar atom type are: |
| 80 |
// |
| 81 |
// Point-dipoles: |
| 82 |
// name d phi theta psi dipole_moment |
| 83 |
// |
| 84 |
// Split-dipoles: |
| 85 |
// name s phi theta psi dipole_moment splitdipole_distance |
| 86 |
// |
| 87 |
// Point-Quadrupoles: |
| 88 |
// name q phi theta psi Qxx Qyy Qzz |
| 89 |
// |
| 90 |
// Atoms with both dipole and quadrupole moments: |
| 91 |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 92 |
// |
| 93 |
// Atoms with both split dipoles and quadrupole moments: |
| 94 |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
| 95 |
// |
| 96 |
// Euler angles are given in zxz convention in units of degrees. |
| 97 |
// |
| 98 |
// Charges are given in units of electrons. |
| 99 |
// |
| 100 |
// Dipoles are given in units of Debyes. |
| 101 |
// |
| 102 |
// Split dipole distances are given in units of Angstroms. |
| 103 |
// |
| 104 |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an esu centi-barn) |
| 105 |
// |
| 106 |
//name identifiers phi theta psi dipoleMoment Q_xx Q_yy Q_zz |
| 107 |
Au d 0.0 0.0 0.0 1.0 |
| 108 |
end MultipoleAtomTypes |
| 109 |
|
