17 |
|
TAP 18.0153 |
18 |
|
O_TIP3P 15.9994 |
19 |
|
O_TIP4P 15.9994 |
20 |
– |
O_TIP4P-Ew 15.9994 |
20 |
|
O_TIP5P 15.9994 |
21 |
|
O_SPCE 15.9994 |
22 |
|
O_SPC 15.9994 |
23 |
|
H_TIP3P 1.0079 |
24 |
|
H_TIP4P 1.0079 |
26 |
– |
H_TIP4P-Ew 1.0079 |
25 |
|
H_TIP5P 1.0079 |
26 |
|
H_SPCE 1.0079 |
27 |
|
H_SPC 1.0079 |
28 |
|
EP_TIP4P 0.0 |
31 |
– |
EP_TIP4P-Ew 0.0 |
29 |
|
EP_TIP5P 0.0 |
30 |
|
HEAD 196 |
31 |
|
TB1 14.03 |
35 |
|
TB3 28.06 |
36 |
|
TE3 30.08 |
37 |
|
H 1.00794 |
38 |
< |
He 4.002602 |
38 |
> |
He 4.002602 |
39 |
|
C 12.0107 |
40 |
|
N 14.00674 |
41 |
|
O 15.9994 |
45 |
|
Cl 35.4527 |
46 |
|
Ar 39.948 |
47 |
|
Br 79.904 |
48 |
< |
Kr 83.80 |
49 |
< |
Cl- 35.4527 |
50 |
< |
Na+ 22.9898 |
48 |
> |
Kr 83.80 |
49 |
> |
U 1.00 |
50 |
> |
GB 48.0428 |
51 |
|
end AtomTypes |
52 |
|
|
53 |
|
begin DirectionalAtomTypes |
56 |
|
SSD1 1.7696 0.6145 1.1550 |
57 |
|
SSD_E 1.7696 0.6145 1.1550 |
58 |
|
SSD_RF 1.7696 0.6145 1.1550 |
59 |
< |
TAP 1.7696 0.6145 1.1550 |
59 |
> |
TAP 1.7696 0.6145 1.1550 |
60 |
|
HEAD 1125 1125 250 |
61 |
+ |
GB 86.477 86.477 0 |
62 |
|
end DirectionalAtomTypes |
63 |
< |
|
63 |
> |
|
64 |
> |
begin GayBerneAtomTypes |
65 |
> |
//Name Sigma 12b_ratio eps eps_ratio mu nu |
66 |
> |
GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
67 |
> |
end GayBerneAtomTypes |
68 |
> |
|
69 |
|
begin LennardJonesAtomTypes |
70 |
< |
//Name epsilon sigma |
71 |
< |
SSD 0.152 3.051 |
72 |
< |
SSD1 0.152 3.016 |
73 |
< |
SSD_E 0.152 3.035 |
74 |
< |
SSD_RF 0.152 3.019 |
75 |
< |
TAP 0.152 3.035 |
76 |
< |
O_TIP3P 0.1521 3.15061 |
77 |
< |
O_TIP4P 0.1550 3.15365 |
78 |
< |
O_TIP4P-Ew 0.16275 3.16435 |
79 |
< |
O_TIP5P 0.16 3.12 |
80 |
< |
O_SPCE 0.15532 3.16549 |
81 |
< |
O_SPC 0.15532 3.16549 |
82 |
< |
CH4 0.279 3.73 |
83 |
< |
CH3 0.185 3.75 |
84 |
< |
CH2 0.0866 3.95 |
85 |
< |
CH 0.0189 4.68 |
86 |
< |
HEAD 0.185 0.75 |
87 |
< |
TB1 0.0866 4.0 |
88 |
< |
TE1 0.185 4.0 |
89 |
< |
TB2 0.25 6.0 |
90 |
< |
TE2 0.5 6.0 |
91 |
< |
TB3 0.5 8.0 |
92 |
< |
TE3 0.75 8.0 |
93 |
< |
H 0.017090056482 2.81 |
94 |
< |
He 0.020269601874 2.28 |
95 |
< |
C 0.101745452544 3.35 |
96 |
< |
N 0.074123151951 3.31 |
97 |
< |
O 0.122412497592 2.95 |
98 |
< |
F 0.104924997936 2.83 |
99 |
< |
Ne 0.09339914589 2.72 |
100 |
< |
S 0.36366050421 3.52 |
101 |
< |
Cl 0.344781953445 3.35 |
102 |
< |
Ar 0.238068461226 3.41 |
103 |
< |
Br 0.511111921764 3.54 |
104 |
< |
Kr 0.32590340268 3.83 |
102 |
< |
Cl- 0.100 4.445 |
103 |
< |
Na+ 0.118 2.579 |
70 |
> |
//Name epsilon sigma |
71 |
> |
SSD 0.152 3.051 |
72 |
> |
SSD1 0.152 3.016 |
73 |
> |
SSD_E 0.152 3.035 |
74 |
> |
SSD_RF 0.152 3.019 |
75 |
> |
TAP 0.152 3.035 |
76 |
> |
O_TIP3P 0.1521 3.15061 |
77 |
> |
O_TIP4P 0.1550 3.15365 |
78 |
> |
O_TIP5P 0.16 3.12 |
79 |
> |
O_SPCE 0.15532 3.16549 |
80 |
> |
O_SPC 0.15532 3.16549 |
81 |
> |
CH4 0.279 3.73 |
82 |
> |
CH3 0.185 3.75 |
83 |
> |
CH2 0.0866 3.95 |
84 |
> |
CH 0.0189 4.68 |
85 |
> |
HEAD 0.185 .75 |
86 |
> |
TB1 0.0866 4.0 |
87 |
> |
TE1 0.185 4.0 |
88 |
> |
TB2 0.25 6.0 |
89 |
> |
TE2 0.5 6.0 |
90 |
> |
TB3 0.5 8.0 |
91 |
> |
TE3 0.75 8.0 |
92 |
> |
H 0.017090056482 2.81 |
93 |
> |
He 0.020269601874 2.28 |
94 |
> |
C 0.101745452544 3.35 |
95 |
> |
N 0.074123151951 3.31 |
96 |
> |
O 0.122412497592 2.95 |
97 |
> |
F 0.104924997936 2.83 |
98 |
> |
Ne 0.09339914589 2.72 |
99 |
> |
S 0.36366050421 3.52 |
100 |
> |
Cl 0.344781953445 3.35 |
101 |
> |
Ar 0.238068461226 3.41 |
102 |
> |
Br 0.511111921764 3.54 |
103 |
> |
Kr 0.32590340268 3.83 |
104 |
> |
U 1.0 1.0 |
105 |
|
end LennardJonesAtomTypes |
106 |
|
|
107 |
|
begin ChargeAtomTypes |
108 |
|
// Name charge |
109 |
< |
O_TIP3P -0.834 |
110 |
< |
O_SPCE -0.8476 |
111 |
< |
O_SPC -0.82 |
112 |
< |
H_TIP3P 0.417 |
113 |
< |
H_TIP4P 0.520 |
114 |
< |
H_TIP4P-Ew 0.52422 |
115 |
< |
H_TIP5P 0.241 |
116 |
< |
H_SPCE 0.4238 |
117 |
< |
H_SPC 0.42 |
118 |
< |
EP_TIP4P -1.040 |
119 |
< |
EP_TIP4P-Ew -1.04844 |
119 |
< |
EP_TIP5P -0.241 |
120 |
< |
Cl- -1.0 |
121 |
< |
Na+ 1.0 |
109 |
> |
O_TIP3P -0.834 |
110 |
> |
O_SPCE -0.8476 |
111 |
> |
O_SPC -0.82 |
112 |
> |
H_TIP3P 0.417 |
113 |
> |
H_TIP4P 0.520 |
114 |
> |
H_TIP5P 0.241 |
115 |
> |
H_SPCE 0.4238 |
116 |
> |
H_SPC 0.42 |
117 |
> |
EP_TIP4P -1.040 |
118 |
> |
EP_TIP5P -0.241 |
119 |
> |
Cl -1.0 |
120 |
|
end ChargeAtomTypes |
121 |
|
|
122 |
|
begin MultipoleAtomTypes |
169 |
|
|
170 |
|
begin StickyPowerAtomTypes |
171 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
172 |
< |
TAP 0.07715 8.7 3.90 2.40 3.80 2.75 3.35 |
172 |
> |
TAP 0.075 7.5 0.0 2.75 3.75 2.75 3.25 |
173 |
|
end StickyPowerAtomTypes |
174 |
|
|
175 |
|
begin BondTypes |