| 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 |
| 113 |
> |
// name d phi theta psi dipole_moment |
| 114 |
> |
// name s phi theta psi dipole_moment splitdipole_distance |
| 115 |
> |
// name q phi theta psi Qxx Qyy Qzz |
| 116 |
> |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 117 |
> |
// name sq phi theta 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 |
| 124 |
|
SSD_RF d 0.0 0.0 0.0 2.48 |
| 125 |
|
SSD d 0.0 0.0 0.0 2.35 |
| 126 |
|
SSD1 d 0.0 0.0 0.0 2.35 |
| 127 |
< |
CE d 0.0 0.0 0.0 1.693 |
| 128 |
< |
CK d 0.0 0.0 0.0 2.478 |
| 129 |
< |
HDP s 0.0 0.0 0.0 20.6 4.63 |
| 127 |
> |
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 128 |
|
end MultipoleAtomTypes |
| 129 |
|
|
| 130 |
|
begin StickyAtomTypes |
