92 |
|
Kr 0.32590340268 3.83 |
93 |
|
end LennardJonesAtomTypes |
94 |
|
|
95 |
< |
begin ElectrostaticAtomTypes |
95 |
> |
begin ChargeAtomTypes |
96 |
> |
// Name charge |
97 |
> |
O_TIP3P -0.834 |
98 |
> |
O_SPCE -0.8476 |
99 |
> |
O_SPC -0.82 |
100 |
> |
H_TIP3P 0.417 |
101 |
> |
H_TIP4P 0.520 |
102 |
> |
H_TIP5P 0.241 |
103 |
> |
H_SPCE 0.4238 |
104 |
> |
H_SPC 0.42 |
105 |
> |
EP_TIP4P -1.040 |
106 |
> |
EP_TIP5P -0.241 |
107 |
> |
Cl -1.0 |
108 |
> |
end ChargeAtomTypes |
109 |
> |
|
110 |
> |
begin MultipoleAtomTypes |
111 |
|
//only support up tp quadrupole. |
112 |
< |
//Below are possible format |
113 |
< |
//name 0 charge |
114 |
< |
//name 1 charge dipole [phi, theta, psi] |
115 |
< |
//name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi] |
116 |
< |
//note: [phi, theta, psi] is optional, by default, they are [0, 0, 0] |
117 |
< |
SSD_E 1 0.0 2.42 |
118 |
< |
SSD_RF 1 0.0 2.48 |
119 |
< |
SSD 1 0.0 2.35 |
120 |
< |
SSD1 1 0.0 2.35 |
121 |
< |
O_TIP3P 0 -0.834 |
122 |
< |
O_SPCE 0 -0.8476 |
123 |
< |
O_SPC 0 -0.82 |
124 |
< |
H_TIP3P 0 0.417 |
125 |
< |
H_TIP4P 0 0.520 |
126 |
< |
H_TIP5P 0 0.241 |
127 |
< |
H_SPCE 0 0.4238 |
128 |
< |
H_SPC 0 0.42 |
129 |
< |
EP_TIP4P 0 -1.040 |
130 |
< |
EP_TIP5P 0 -0.241 |
116 |
< |
HEAD 0 20.6 |
117 |
< |
end ElectrostaticAtomTypes |
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 |
122 |
> |
// |
123 |
> |
SSD_E d 0.0 0.0 0.0 2.42 |
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 |
130 |
> |
end MultipoleAtomTypes |
131 |
|
|
132 |
|
begin StickyAtomTypes |
133 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |