| 108 |
|
end ChargeAtomTypes |
| 109 |
|
|
| 110 |
|
begin MultipoleAtomTypes |
| 111 |
< |
//only support up tp quadrupole. |
| 112 |
< |
//possible format: |
| 113 |
< |
// name d theta phi psi dipole_moment |
| 114 |
< |
// name s theta phi psi dipole_moment splitdipole_distance |
| 115 |
< |
// name q theta phi psi Qxx Qyy Qzz |
| 116 |
< |
// name dq theta phi psi dipole_moment Qxx Qyy Qzz |
| 117 |
< |
// name sq theta phi psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
| 118 |
< |
// euler angles are given in units of degree |
| 119 |
< |
// dipoles are given in units of Debye |
| 120 |
< |
// split dipole distances are given in units of Angstrom |
| 121 |
< |
// quadrupoles are given in units of |
| 111 |
> |
// OOPSE currently only supports charge-charge, charge-dipole, |
| 112 |
> |
// dipole-dipole, and charge-quadrupole interactions. |
| 113 |
> |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
| 114 |
> |
// possible formats for a multipolar atom type are: |
| 115 |
|
// |
| 116 |
< |
SSD_E d 0.0 0.0 0.0 2.42 |
| 117 |
< |
SSD_RF d 0.0 0.0 0.0 2.48 |
| 118 |
< |
SSD d 0.0 0.0 0.0 2.35 |
| 119 |
< |
SSD1 d 0.0 0.0 0.0 2.35 |
| 116 |
> |
// Point-dipoles: |
| 117 |
> |
// name d phi theta psi dipole_moment |
| 118 |
> |
// |
| 119 |
> |
// Split-dipoles: |
| 120 |
> |
// name s phi theta psi dipole_moment splitdipole_distance |
| 121 |
> |
// |
| 122 |
> |
// Point-Quadrupoles: |
| 123 |
> |
// name q phi theta psi Qxx Qyy Qzz |
| 124 |
> |
// |
| 125 |
> |
// Atoms with both dipole and quadrupole moments: |
| 126 |
> |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 127 |
> |
// |
| 128 |
> |
// Atoms with both split dipoles and quadrupole moments: |
| 129 |
> |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
| 130 |
> |
// |
| 131 |
> |
// Euler angles are given in zxz convention in units of degrees. |
| 132 |
> |
// |
| 133 |
> |
// Charges are given in units of electrons. |
| 134 |
> |
// |
| 135 |
> |
// Dipoles are given in units of Debyes. |
| 136 |
> |
// |
| 137 |
> |
// Split dipole distances are given in units of Angstroms. |
| 138 |
> |
// |
| 139 |
> |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 140 |
> |
// esu centi-barn) |
| 141 |
> |
// |
| 142 |
> |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 143 |
> |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 144 |
> |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 145 |
> |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 146 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 147 |
|
end MultipoleAtomTypes |
| 148 |
|
|
