9 |
|
CH4 16.05 |
10 |
|
CH3 15.04 |
11 |
|
CH2 14.03 |
12 |
< |
CH 13.02 |
12 |
> |
CH 13.02 |
13 |
> |
DIP 9.00764 |
14 |
|
SSD 18.0153 |
15 |
|
SSD1 18.0153 |
16 |
|
SSD_E 18.0153 |
17 |
|
SSD_RF 18.0153 |
18 |
|
TAP 18.0153 |
19 |
+ |
O_DIP3P 15.9994 |
20 |
|
O_TIP3P 15.9994 |
21 |
|
O_TIP4P 15.9994 |
22 |
|
O_TIP4P-Ew 15.9994 |
23 |
|
O_TIP5P 15.9994 |
24 |
|
O_SPCE 15.9994 |
25 |
|
O_SPC 15.9994 |
26 |
+ |
H_DIP3P 1.0079 |
27 |
|
H_TIP3P 1.0079 |
28 |
|
H_TIP4P 1.0079 |
29 |
|
H_TIP4P-Ew 1.0079 |
49 |
|
Ne 20.1797 |
50 |
|
S 32.066 |
51 |
|
Cl 35.4527 |
52 |
+ |
Cl- 35.4527 |
53 |
+ |
Na+ 22.98977 |
54 |
|
Ar 39.948 |
55 |
|
Br 79.904 |
56 |
|
Kr 83.80 |
57 |
|
U 1.00 |
58 |
< |
GB 48.0428 |
58 |
> |
GB 48.0428 |
59 |
> |
linear 48.0428 |
60 |
|
end AtomTypes |
61 |
|
|
62 |
|
begin DirectionalAtomTypes |
63 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
64 |
+ |
H_DIP3P 0 0 0 |
65 |
+ |
DIP 0.8202 0.8202 0 |
66 |
|
SSD 1.7696 0.6145 1.1550 |
67 |
|
SSD1 1.7696 0.6145 1.1550 |
68 |
|
SSD_E 1.7696 0.6145 1.1550 |
70 |
|
TAP 1.7696 0.6145 1.1550 |
71 |
|
HEAD 1125 1125 250 |
72 |
|
GB 86.477 86.477 0 |
73 |
+ |
linear 86.477 86.477 0 |
74 |
|
end DirectionalAtomTypes |
75 |
|
|
76 |
|
begin GayBerneAtomTypes |
77 |
|
//Name Sigma 12b_ratio eps eps_ratio mu nu |
78 |
< |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
78 |
> |
GBPaper 3.35 3 .774729 .2 2.0 1.0 |
79 |
> |
linear 2.8104 3.555721 .774729 .150814 2.0 1.0 |
80 |
|
end GayBerneAtomTypes |
81 |
|
|
82 |
|
begin LennardJonesAtomTypes |
83 |
|
//Name epsilon sigma |
84 |
+ |
DIP 0.038025 3.12 |
85 |
|
SSD 0.152 3.051 |
86 |
|
SSD1 0.152 3.016 |
87 |
|
SSD_E 0.152 3.035 |
88 |
|
SSD_RF 0.152 3.019 |
89 |
|
TAP 0.152 2.9 |
90 |
+ |
O_DIP3P 0.1521 3.15061 |
91 |
|
O_TIP3P 0.1521 3.15061 |
92 |
|
O_TIP4P 0.1550 3.15365 |
93 |
|
O_TIP4P-Ew 0.16275 3.16435 |
114 |
|
Ne 0.09339914589 2.72 |
115 |
|
S 0.36366050421 3.52 |
116 |
|
Cl 0.344781953445 3.35 |
117 |
+ |
Cl- 0.100 4.445 |
118 |
+ |
Na+ 0.118 2.579 |
119 |
|
Ar 0.238068461226 3.41 |
120 |
|
Br 0.511111921764 3.54 |
121 |
|
Kr 0.32590340268 3.83 |
137 |
|
EP_TIP4P-Ew -1.04844 |
138 |
|
EP_TIP5P -0.241 |
139 |
|
Cl -1.0 |
140 |
+ |
Cl- -1.0 |
141 |
+ |
Na+ 1.0 |
142 |
|
end ChargeAtomTypes |
143 |
|
|
144 |
|
begin MultipoleAtomTypes |
173 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
174 |
|
// esu centi-barn) |
175 |
|
// |
176 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
177 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
178 |
|
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
179 |
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
180 |
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |