110 |
|
begin MultipoleAtomTypes |
111 |
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//only support up tp quadrupole. |
112 |
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//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 |