| 34 |
|
TB3 28.06 |
| 35 |
|
TE3 30.08 |
| 36 |
|
H 1.00794 |
| 37 |
< |
He 4.002602 |
| 37 |
> |
He 4.002602 |
| 38 |
|
C 12.0107 |
| 39 |
|
N 14.00674 |
| 40 |
|
O 15.9994 |
| 44 |
|
Cl 35.4527 |
| 45 |
|
Ar 39.948 |
| 46 |
|
Br 79.904 |
| 47 |
< |
Kr 83.80 |
| 47 |
> |
Kr 83.80 |
| 48 |
> |
U 1.00 |
| 49 |
> |
GB 48.0428 |
| 50 |
|
end AtomTypes |
| 51 |
|
|
| 52 |
|
begin DirectionalAtomTypes |
| 56 |
|
SSD_E 1.7696 0.6145 1.1550 |
| 57 |
|
SSD_RF 1.7696 0.6145 1.1550 |
| 58 |
|
HEAD 1125 1125 250 |
| 59 |
+ |
GB 86.477 86.477 0 |
| 60 |
|
end DirectionalAtomTypes |
| 61 |
< |
|
| 61 |
> |
|
| 62 |
> |
begin GayBerneAtomTypes |
| 63 |
> |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
| 64 |
> |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
| 65 |
> |
end GayBerneAtomTypes |
| 66 |
> |
|
| 67 |
|
begin LennardJonesAtomTypes |
| 68 |
|
//Name epsilon sigma |
| 69 |
|
SSD 0.152 3.051 |
| 97 |
|
Cl 0.344781953445 3.35 |
| 98 |
|
Ar 0.238068461226 3.41 |
| 99 |
|
Br 0.511111921764 3.54 |
| 100 |
< |
Kr 0.32590340268 3.83 |
| 100 |
> |
Kr 0.32590340268 3.83 |
| 101 |
> |
U 1.0 1.0 |
| 102 |
|
end LennardJonesAtomTypes |
| 103 |
|
|
| 104 |
|
begin ChargeAtomTypes |
| 117 |
|
end ChargeAtomTypes |
| 118 |
|
|
| 119 |
|
begin MultipoleAtomTypes |
| 120 |
< |
//only support up tp quadrupole. |
| 121 |
< |
//possible format: |
| 122 |
< |
// name d theta phi psi dipole_moment |
| 123 |
< |
// 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 |
| 120 |
> |
// OOPSE currently only supports charge-charge, charge-dipole, |
| 121 |
> |
// dipole-dipole, and charge-quadrupole interactions. |
| 122 |
> |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
| 123 |
> |
// possible formats for a multipolar atom type are: |
| 124 |
|
// |
| 125 |
< |
SSD_E d 0.0 0.0 0.0 2.42 |
| 126 |
< |
SSD_RF d 0.0 0.0 0.0 2.48 |
| 127 |
< |
SSD d 0.0 0.0 0.0 2.35 |
| 128 |
< |
SSD1 d 0.0 0.0 0.0 2.35 |
| 125 |
> |
// Point-dipoles: |
| 126 |
> |
// name d phi theta psi dipole_moment |
| 127 |
> |
// |
| 128 |
> |
// Split-dipoles: |
| 129 |
> |
// name s phi theta psi dipole_moment splitdipole_distance |
| 130 |
> |
// |
| 131 |
> |
// Point-Quadrupoles: |
| 132 |
> |
// name q phi theta psi Qxx Qyy Qzz |
| 133 |
> |
// |
| 134 |
> |
// Atoms with both dipole and quadrupole moments: |
| 135 |
> |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 136 |
> |
// |
| 137 |
> |
// Atoms with both split dipoles and quadrupole moments: |
| 138 |
> |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
| 139 |
> |
// |
| 140 |
> |
// Euler angles are given in zxz convention in units of degrees. |
| 141 |
> |
// |
| 142 |
> |
// Charges are given in units of electrons. |
| 143 |
> |
// |
| 144 |
> |
// Dipoles are given in units of Debyes. |
| 145 |
> |
// |
| 146 |
> |
// Split dipole distances are given in units of Angstroms. |
| 147 |
> |
// |
| 148 |
> |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 149 |
> |
// esu centi-barn) |
| 150 |
> |
// |
| 151 |
> |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
| 152 |
> |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
| 153 |
> |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 154 |
> |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
| 155 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
| 156 |
|
end MultipoleAtomTypes |
| 157 |
|
|
