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 ElectrostaticAtomTypes |
105 |
< |
//only support up tp quadrupole. |
106 |
< |
//Below are possible format |
107 |
< |
//name 0 charge |
108 |
< |
//name 1 charge dipole [phi, theta, psi] |
109 |
< |
//name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi] |
110 |
< |
//note: [phi, theta, psi] is optional, by default, they are [0, 0, 0] |
111 |
< |
SSD_E 1 0.0 2.42 |
112 |
< |
SSD_RF 1 0.0 2.48 |
113 |
< |
SSD 1 0.0 2.35 |
114 |
< |
SSD1 1 0.0 2.35 |
115 |
< |
O_TIP3P 0 -0.834 |
116 |
< |
O_SPCE 0 -0.8476 |
117 |
< |
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 |
< |
HEAD 0 20.6 |
117 |
< |
end ElectrostaticAtomTypes |
104 |
> |
begin ChargeAtomTypes |
105 |
> |
// Name charge |
106 |
> |
O_TIP3P -0.834 |
107 |
> |
O_SPCE -0.8476 |
108 |
> |
O_SPC -0.82 |
109 |
> |
H_TIP3P 0.417 |
110 |
> |
H_TIP4P 0.520 |
111 |
> |
H_TIP5P 0.241 |
112 |
> |
H_SPCE 0.4238 |
113 |
> |
H_SPC 0.42 |
114 |
> |
EP_TIP4P -1.040 |
115 |
> |
EP_TIP5P -0.241 |
116 |
> |
Cl -1.0 |
117 |
> |
end ChargeAtomTypes |
118 |
|
|
119 |
+ |
begin MultipoleAtomTypes |
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 |
+ |
// 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 |
+ |
|
158 |
|
begin StickyAtomTypes |
159 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
160 |
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |