| 92 |
|
Kr 0.32590340268 3.83 |
| 93 |
|
end LennardJonesAtomTypes |
| 94 |
|
|
| 95 |
< |
begin ElectrostaticAtomTypes |
| 96 |
< |
//only support up tp quadrupole. |
| 97 |
< |
//Below are possible format |
| 98 |
< |
//name 0 charge |
| 99 |
< |
//name 1 charge dipole [phi, theta, psi] |
| 100 |
< |
//name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi] |
| 101 |
< |
//note: [phi, theta, psi] is optional, by default, they are [0, 0, 0] |
| 102 |
< |
SSD_E 1 0.0 2.42 |
| 103 |
< |
SSD_RF 1 0.0 2.48 |
| 104 |
< |
SSD 1 0.0 2.35 |
| 105 |
< |
SSD1 1 0.0 2.35 |
| 106 |
< |
O_TIP3P 0 -0.834 |
| 107 |
< |
O_SPCE 0 -0.8476 |
| 108 |
< |
O_SPC 0 -0.82 |
| 109 |
< |
H_TIP3P 0 0.417 |
| 110 |
< |
H_TIP4P 0 0.520 |
| 111 |
< |
H_TIP5P 0 0.241 |
| 112 |
< |
H_SPCE 0 0.4238 |
| 113 |
< |
H_SPC 0 0.42 |
| 114 |
< |
EP_TIP4P 0 -1.040 |
| 115 |
< |
EP_TIP5P 0 -0.241 |
| 116 |
< |
end 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 |
+ |
// 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 |
| 127 |
+ |
// |
| 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 |
+ |
|
| 149 |
|
begin StickyAtomTypes |
| 150 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
| 151 |
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
