44 |
|
Cl 35.4527 |
45 |
|
Ar 39.948 |
46 |
|
Br 79.904 |
47 |
< |
Kr 83.80 |
47 |
> |
Kr 83.80 |
48 |
> |
Cl- 35.4527 |
49 |
> |
Na+ 22.9898 |
50 |
> |
Na 22.9898 |
51 |
|
end AtomTypes |
52 |
|
|
53 |
|
begin DirectionalAtomTypes |
92 |
|
Cl 0.344781953445 3.35 |
93 |
|
Ar 0.238068461226 3.41 |
94 |
|
Br 0.511111921764 3.54 |
95 |
< |
Kr 0.32590340268 3.83 |
95 |
> |
Kr 0.32590340268 3.83 |
96 |
> |
Cl- 0.1180 4.41724 |
97 |
> |
Na+ 0.002772 3.330445 |
98 |
> |
Na 0.002772 3.330445 |
99 |
|
end LennardJonesAtomTypes |
100 |
|
|
101 |
< |
begin ElectrostaticAtomTypes |
102 |
< |
//only support up tp quadrupole. |
103 |
< |
//Below are possible format |
104 |
< |
//name 0 charge |
105 |
< |
//name 1 charge dipole [phi, theta, psi] |
106 |
< |
//name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi] |
107 |
< |
//note: [phi, theta, psi] is optional, by default, they are [0, 0, 0] |
108 |
< |
SSD_E 1 0.0 2.42 |
109 |
< |
SSD_RF 1 0.0 2.48 |
110 |
< |
SSD 1 0.0 2.35 |
111 |
< |
SSD1 1 0.0 2.35 |
112 |
< |
O_TIP3P 0 -0.834 |
113 |
< |
O_SPCE 0 -0.8476 |
114 |
< |
O_SPC 0 -0.82 |
115 |
< |
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 |
< |
HEAD 0 20.6 |
117 |
< |
Cl 0 -1.0 |
118 |
< |
end ElectrostaticAtomTypes |
101 |
> |
begin ChargeAtomTypes |
102 |
> |
// Name charge |
103 |
> |
O_TIP3P -0.834 |
104 |
> |
O_SPCE -0.8476 |
105 |
> |
O_SPC -0.82 |
106 |
> |
H_TIP3P 0.417 |
107 |
> |
H_TIP4P 0.520 |
108 |
> |
H_TIP5P 0.241 |
109 |
> |
H_SPCE 0.4238 |
110 |
> |
H_SPC 0.42 |
111 |
> |
EP_TIP4P -1.040 |
112 |
> |
EP_TIP5P -0.241 |
113 |
> |
Cl- -1.0 |
114 |
> |
Na+ 1.0 |
115 |
> |
end ChargeAtomTypes |
116 |
|
|
117 |
+ |
begin MultipoleAtomTypes |
118 |
+ |
// OOPSE currently only supports charge-charge, charge-dipole, |
119 |
+ |
// dipole-dipole, and charge-quadrupole interactions. |
120 |
+ |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
121 |
+ |
// possible formats for a multipolar atom type are: |
122 |
+ |
// |
123 |
+ |
// Point-dipoles: |
124 |
+ |
// name d phi theta psi dipole_moment |
125 |
+ |
// |
126 |
+ |
// Split-dipoles: |
127 |
+ |
// name s phi theta psi dipole_moment splitdipole_distance |
128 |
+ |
// |
129 |
+ |
// Point-Quadrupoles: |
130 |
+ |
// name q phi theta psi Qxx Qyy Qzz |
131 |
+ |
// |
132 |
+ |
// Atoms with both dipole and quadrupole moments: |
133 |
+ |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
134 |
+ |
// |
135 |
+ |
// Atoms with both split dipoles and quadrupole moments: |
136 |
+ |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
137 |
+ |
// |
138 |
+ |
// Euler angles are given in zxz convention in units of degrees. |
139 |
+ |
// |
140 |
+ |
// Charges are given in units of electrons. |
141 |
+ |
// |
142 |
+ |
// Dipoles are given in units of Debyes. |
143 |
+ |
// |
144 |
+ |
// Split dipole distances are given in units of Angstroms. |
145 |
+ |
// |
146 |
+ |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
147 |
+ |
// esu centi-barn) |
148 |
+ |
// |
149 |
+ |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
150 |
+ |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
151 |
+ |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
152 |
+ |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
153 |
+ |
//HDP s 0.0 0.0 0.0 20.6 4.63 |
154 |
+ |
end MultipoleAtomTypes |
155 |
+ |
|
156 |
|
begin StickyAtomTypes |
157 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
158 |
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |