61 |
|
SSD 0.152 3.051 |
62 |
|
SSD1 0.152 3.016 |
63 |
|
SSD_E 0.152 3.035 |
64 |
< |
SSD_RF 0.152 3.019 |
64 |
> |
SSD_RF 0.151 3.019 |
65 |
|
O_TIP3P 0.1521 3.15061 |
66 |
|
O_TIP4P 0.1550 3.15365 |
67 |
|
O_TIP5P 0.16 3.12 |
108 |
|
end ChargeAtomTypes |
109 |
|
|
110 |
|
begin MultipoleAtomTypes |
111 |
< |
//only support up tp quadrupole. |
112 |
< |
//possible format: |
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 |
> |
// 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 |
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 |
121 |
– |
// quadrupoles are given in units of |
127 |
|
// |
128 |
< |
SSD_E d 0.0 0.0 0.0 2.42 |
129 |
< |
SSD_RF d 0.0 0.0 0.0 2.48 |
130 |
< |
SSD d 0.0 0.0 0.0 2.35 |
131 |
< |
SSD1 d 0.0 0.0 0.0 2.35 |
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 |
|
|