| 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 |
< |
Cl 0 -1.0 |
| 118 |
< |
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 |
