2 |
|
// |
3 |
|
// The sections are divided into AtomTypes |
4 |
|
// |
5 |
< |
//any parameters (but not all) are derived from the TRAPPE force field |
5 |
> |
// many parameters (but not all) are derived from the TRAPPE force field |
6 |
|
// of Siepmann's group. |
7 |
+ |
|
8 |
+ |
begin Options |
9 |
+ |
Name = "DUFF" |
10 |
+ |
GayBerneMu = 2.0 |
11 |
+ |
GayBerneNu = 1.0 |
12 |
+ |
end Options |
13 |
+ |
|
14 |
|
begin AtomTypes |
15 |
|
//Name mass (amu) |
16 |
|
CH4 16.05 |
28 |
|
O_TIP4P 15.9994 |
29 |
|
O_TIP4P-Ew 15.9994 |
30 |
|
O_TIP5P 15.9994 |
31 |
+ |
O_TIP5P-E 15.9994 |
32 |
|
O_SPCE 15.9994 |
33 |
|
O_SPC 15.9994 |
34 |
|
H_DIP3P 1.0079 |
60 |
|
Cl- 35.4527 |
61 |
|
Na+ 22.98977 |
62 |
|
Ar 39.948 |
63 |
+ |
GBAr 39.948 |
64 |
|
Br 79.904 |
65 |
|
Kr 83.80 |
66 |
+ |
GBKr 83.80 |
67 |
|
U 1.00 |
68 |
< |
GB 48.0428 |
68 |
> |
GBPaper 48.0428 |
69 |
> |
GBlinear 48.0428 |
70 |
> |
GBC6H6 78.11184 |
71 |
> |
GBCH3OH 32.04186 |
72 |
> |
GBH2O 18.0153 |
73 |
> |
Pchg+ 5.000 |
74 |
> |
Pchg- 5.000 |
75 |
> |
PDIP 10.000 |
76 |
> |
DPD 72.06112 |
77 |
|
end AtomTypes |
78 |
|
|
79 |
|
begin DirectionalAtomTypes |
86 |
|
SSD_RF 1.7696 0.6145 1.1550 |
87 |
|
TAP 1.7696 0.6145 1.1550 |
88 |
|
HEAD 1125 1125 250 |
89 |
< |
GB 86.477 86.477 0 |
89 |
> |
GBPaper 86.477 86.477 0 |
90 |
> |
GBlinear 86.477 86.477 0 |
91 |
> |
GBC6H6 88.781 88.781 177.561 |
92 |
> |
GBCH3OH 4.056 20.258 20.999 |
93 |
> |
GBH2O 1.777 0.581 1.196 |
94 |
> |
GBAr 1.777 0.581 1.196 |
95 |
> |
GBKr 1.777 0.581 1.196 |
96 |
> |
PDIP 10.0 10.0 0 |
97 |
|
end DirectionalAtomTypes |
98 |
|
|
99 |
|
begin GayBerneAtomTypes |
100 |
< |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
101 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
100 |
> |
//Name d l eps eps_ratio dw |
101 |
> |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
102 |
> |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
103 |
> |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
104 |
> |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
105 |
> |
GBAr 3.41 3.41 0.2381 1.0 1.0 |
106 |
> |
GBKr 3.83 3.83 0.3259 1.0 1.0 |
107 |
|
end GayBerneAtomTypes |
108 |
|
|
109 |
|
begin LennardJonesAtomTypes |
110 |
< |
//Name epsilon sigma |
110 |
> |
//Name epsilon sigma |
111 |
|
DIP 0.038025 3.12 |
112 |
|
SSD 0.152 3.051 |
113 |
|
SSD1 0.152 3.016 |
119 |
|
O_TIP4P 0.1550 3.15365 |
120 |
|
O_TIP4P-Ew 0.16275 3.16435 |
121 |
|
O_TIP5P 0.16 3.12 |
122 |
+ |
O_TIP5P-E 0.178 3.097 |
123 |
|
O_SPCE 0.15532 3.16549 |
124 |
|
O_SPC 0.15532 3.16549 |
125 |
|
CH4 0.279 3.73 |
148 |
|
Br 0.511111921764 3.54 |
149 |
|
Kr 0.32590340268 3.83 |
150 |
|
U 1.0 1.0 |
151 |
+ |
Pchg+ 0.1 3.0 |
152 |
+ |
Pchg- 0.1 3.0 |
153 |
+ |
PDIP 0.15 5.0 |
154 |
+ |
DPD 1.194 4.70 |
155 |
+ |
GBH2O 0.2 2.35 |
156 |
|
end LennardJonesAtomTypes |
157 |
|
|
158 |
|
begin ChargeAtomTypes |
172 |
|
Cl -1.0 |
173 |
|
Cl- -1.0 |
174 |
|
Na+ 1.0 |
175 |
+ |
Pchg+ 0.5 |
176 |
+ |
Pchg- -1.0 |
177 |
|
end ChargeAtomTypes |
178 |
|
|
179 |
|
begin MultipoleAtomTypes |
215 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
216 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
217 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
218 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
219 |
+ |
GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 |
220 |
+ |
GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.168 |
221 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
222 |
|
end MultipoleAtomTypes |
223 |
|
|