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jmichalk |
1607 |
! 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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Na+ 100000000.00 |
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Cl- 100000000.00 |
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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 ChargeAtomTypes |
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Na+ 1.0 |
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Cl- -1.0 |
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end ChargeAtomTypes |
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//begin LennardJonesAtomTypes |
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//Cl- 0.100 4.445 |
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//Na+ 0.118 2.579 |
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//end LennardJonesAtomTypes |
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// Metal non-metal interactions. |
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// Format: Metal Atom Type, Non-Metal Atom Type, Interaction Type, Interaction Parameters |
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// Where interaction type can be: MAW, LennardJones or ShiftedMorse or RepulsiveMorse |
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// begin MetalNonMetalInteractions |
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//LennardJones |
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// sigma epsilon |
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//Au CH3 LennardJones 3.54 0.2146 |
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//Au CH2 LennardJones 3.54 0.1749 |
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//Au SH LennardJones 2.40 8.465 |
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//Au S LennardJones 2.40 8.465 |
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//MINE |
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//Au Na+ LennardJones ? ? |
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//Au Cl- LennardJones ? ? |
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//Shifted Morse |
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// r0 D0 beta0 |
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//Au O_SPCE ShiftedMorse 3.70 0.0424 0.769 |
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//Repulsive Morse |
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// r0 D0 beta0 |
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//Au H_SPCE RepulsiveMorse -1.00 0.00850 0.769 |
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//end MetalNonMetalInteractions |
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begin DirectionalAtomTypes |
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//Name I_xx I_yy I_zz (units are amu * Angstrom^2) |
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Au 0.37 0.37 0.0 |
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end DirectionalAtomTypes |
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begin MultipoleAtomTypes |
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// OpenMD currently only supports charge-charge, charge-dipole, |
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// dipole-dipole, and charge-quadrupole interactions. |
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// Dipoles may be either traditional point-dipoles or split-dipoles. |
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// possible formats for a multipolar atom type are: |
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// |
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// Point-dipoles: |
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// name d phi theta psi dipole_moment |
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// |
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// Split-dipoles: |
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// name s phi theta psi dipole_moment splitdipole_distance |
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// |
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// Point-Quadrupoles: |
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// name q phi theta psi Qxx Qyy Qzz |
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// |
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// Atoms with both dipole and quadrupole moments: |
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// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
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// |
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// Atoms with both split dipoles and quadrupole moments: |
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// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
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// |
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// Euler angles are given in zxz convention in units of degrees. |
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// |
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// Charges are given in units of electrons. |
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// |
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// Dipoles are given in units of Debyes. |
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// |
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// Split dipole distances are given in units of Angstroms. |
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// |
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// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an esu centi-barn) |
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// |
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//name identifiers phi theta psi dipoleMoment Q_xx Q_yy Q_zz |
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Au d 0.0 0.0 0.0 1.0 |
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end MultipoleAtomTypes |
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