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 |
17 |
|
CH3 15.04 |
18 |
|
CH2 14.03 |
19 |
< |
CH 13.02 |
19 |
> |
CH 13.02 |
20 |
> |
DIP 9.00764 |
21 |
|
SSD 18.0153 |
22 |
|
SSD1 18.0153 |
23 |
|
SSD_E 18.0153 |
24 |
|
SSD_RF 18.0153 |
25 |
|
TAP 18.0153 |
26 |
+ |
O_DIP3P 15.9994 |
27 |
|
O_TIP3P 15.9994 |
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 |
35 |
|
H_TIP3P 1.0079 |
36 |
|
H_TIP4P 1.0079 |
37 |
|
H_TIP4P-Ew 1.0079 |
63 |
|
Br 79.904 |
64 |
|
Kr 83.80 |
65 |
|
U 1.00 |
66 |
< |
GB 48.0428 |
66 |
> |
GBPaper 48.0428 |
67 |
> |
GBlinear 48.0428 |
68 |
> |
GBC6H6 78.11184 |
69 |
> |
GBCH3OH 32.04186 |
70 |
> |
GBH2O 18.0153 |
71 |
> |
Pchg+ 5.000 |
72 |
> |
Pchg- 5.000 |
73 |
> |
PDIP 10.000 |
74 |
> |
DPD 72.06112 |
75 |
|
end AtomTypes |
76 |
|
|
77 |
|
begin DirectionalAtomTypes |
78 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
79 |
+ |
H_DIP3P 0 0 0 |
80 |
+ |
DIP 0.8202 0.8202 0 |
81 |
|
SSD 1.7696 0.6145 1.1550 |
82 |
|
SSD1 1.7696 0.6145 1.1550 |
83 |
|
SSD_E 1.7696 0.6145 1.1550 |
84 |
|
SSD_RF 1.7696 0.6145 1.1550 |
85 |
|
TAP 1.7696 0.6145 1.1550 |
86 |
|
HEAD 1125 1125 250 |
87 |
< |
GB 86.477 86.477 0 |
87 |
> |
GBPaper 86.477 86.477 0 |
88 |
> |
GBlinear 86.477 86.477 0 |
89 |
> |
GBC6H6 88.781 88.781 177.561 |
90 |
> |
GBCH3OH 4.056 20.258 20.999 |
91 |
> |
GBH2O 1.777 0.581 1.196 |
92 |
> |
PDIP 10.0 10.0 0 |
93 |
|
end DirectionalAtomTypes |
94 |
|
|
95 |
|
begin GayBerneAtomTypes |
96 |
< |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
97 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
96 |
> |
//Name d l eps eps_ratio dw |
97 |
> |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
98 |
> |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
99 |
> |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
100 |
> |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
101 |
|
end GayBerneAtomTypes |
102 |
|
|
103 |
|
begin LennardJonesAtomTypes |
104 |
< |
//Name epsilon sigma |
104 |
> |
//Name epsilon sigma |
105 |
> |
DIP 0.038025 3.12 |
106 |
|
SSD 0.152 3.051 |
107 |
|
SSD1 0.152 3.016 |
108 |
|
SSD_E 0.152 3.035 |
109 |
|
SSD_RF 0.152 3.019 |
110 |
|
TAP 0.152 2.9 |
111 |
+ |
O_DIP3P 0.1521 3.15061 |
112 |
|
O_TIP3P 0.1521 3.15061 |
113 |
|
O_TIP4P 0.1550 3.15365 |
114 |
|
O_TIP4P-Ew 0.16275 3.16435 |
115 |
|
O_TIP5P 0.16 3.12 |
116 |
+ |
O_TIP5P-E 0.178 3.097 |
117 |
|
O_SPCE 0.15532 3.16549 |
118 |
|
O_SPC 0.15532 3.16549 |
119 |
|
CH4 0.279 3.73 |
142 |
|
Br 0.511111921764 3.54 |
143 |
|
Kr 0.32590340268 3.83 |
144 |
|
U 1.0 1.0 |
145 |
+ |
Pchg+ 0.1 3.0 |
146 |
+ |
Pchg- 0.1 3.0 |
147 |
+ |
PDIP 0.15 5.0 |
148 |
+ |
DPD 1.194 4.70 |
149 |
+ |
GBH2O 0.2 2.35 |
150 |
|
end LennardJonesAtomTypes |
151 |
|
|
152 |
|
begin ChargeAtomTypes |
166 |
|
Cl -1.0 |
167 |
|
Cl- -1.0 |
168 |
|
Na+ 1.0 |
169 |
+ |
Pchg+ 0.5 |
170 |
+ |
Pchg- -1.0 |
171 |
|
end ChargeAtomTypes |
172 |
|
|
173 |
|
begin MultipoleAtomTypes |
202 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
203 |
|
// esu centi-barn) |
204 |
|
// |
205 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
206 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
207 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
208 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
209 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
210 |
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
211 |
|
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
212 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
213 |
+ |
GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 |
214 |
+ |
GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.169 |
215 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
216 |
|
end MultipoleAtomTypes |
217 |
|
|