| 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 |
