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 |
30 |
|
H_TIP5P 1.0079 |
31 |
|
H_SPCE 1.0079 |
32 |
|
H_SPC 1.0079 |
33 |
|
EP_TIP4P 0.0 |
34 |
+ |
EP_TIP4P-Ew 0.0 |
35 |
|
EP_TIP5P 0.0 |
36 |
|
HEAD 196 |
37 |
|
TB1 14.03 |
41 |
|
TB3 28.06 |
42 |
|
TE3 30.08 |
43 |
|
H 1.00794 |
44 |
< |
He 4.002602 |
44 |
> |
He 4.002602 |
45 |
|
C 12.0107 |
46 |
|
N 14.00674 |
47 |
|
O 15.9994 |
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 |
56 |
> |
Kr 83.80 |
57 |
> |
U 1.00 |
58 |
> |
GBPaper 48.0428 |
59 |
> |
linear 48.0428 |
60 |
> |
Pchg+ 5.000 |
61 |
> |
Pchg- 5.000 |
62 |
> |
PDIP 10.000 |
63 |
|
end AtomTypes |
64 |
|
|
65 |
|
begin DirectionalAtomTypes |
66 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
67 |
+ |
H_DIP3P 0 0 0 |
68 |
+ |
DIP 0.8202 0.8202 0 |
69 |
|
SSD 1.7696 0.6145 1.1550 |
70 |
|
SSD1 1.7696 0.6145 1.1550 |
71 |
|
SSD_E 1.7696 0.6145 1.1550 |
72 |
|
SSD_RF 1.7696 0.6145 1.1550 |
73 |
+ |
TAP 1.7696 0.6145 1.1550 |
74 |
|
HEAD 1125 1125 250 |
75 |
+ |
GBPaper 86.477 86.477 0 |
76 |
+ |
linear 86.477 86.477 0 |
77 |
+ |
PDIP 10.0 10.0 0 |
78 |
|
end DirectionalAtomTypes |
79 |
< |
|
79 |
> |
|
80 |
> |
begin GayBerneAtomTypes |
81 |
> |
//Name Sigma l2b_ratio eps eps_ratio mu nu |
82 |
> |
GBPaper 3.35 3.0 0.774729 0.2 2.0 1.0 |
83 |
> |
linear 2.8104 3.555721 0.774729 0.150814 2.0 1.0 |
84 |
> |
end GayBerneAtomTypes |
85 |
> |
|
86 |
|
begin LennardJonesAtomTypes |
87 |
|
//Name epsilon sigma |
88 |
< |
SSD 0.152 3.051 |
89 |
< |
SSD1 0.152 3.016 |
90 |
< |
SSD_E 0.152 3.035 |
91 |
< |
SSD_RF 0.152 3.019 |
92 |
< |
O_TIP3P 0.1521 3.15061 |
93 |
< |
O_TIP4P 0.1550 3.15365 |
94 |
< |
O_TIP5P 0.16 3.12 |
95 |
< |
O_SPCE 0.15532 3.16549 |
96 |
< |
O_SPC 0.15532 3.16549 |
97 |
< |
CH4 0.279 3.73 |
98 |
< |
CH3 0.185 3.75 |
99 |
< |
CH2 0.0866 3.95 |
100 |
< |
CH 0.0189 4.68 |
101 |
< |
HEAD 0.185 .75 |
102 |
< |
TB1 0.0866 4.0 |
103 |
< |
TE1 0.185 4.0 |
104 |
< |
TB2 0.25 6.0 |
105 |
< |
TE2 0.5 6.0 |
106 |
< |
TB3 0.5 8.0 |
107 |
< |
TE3 0.75 8.0 |
108 |
< |
H 0.017090056482 2.81 |
109 |
< |
He 0.020269601874 2.28 |
110 |
< |
C 0.101745452544 3.35 |
111 |
< |
N 0.074123151951 3.31 |
112 |
< |
O 0.122412497592 2.95 |
113 |
< |
F 0.104924997936 2.83 |
114 |
< |
Ne 0.09339914589 2.72 |
115 |
< |
S 0.36366050421 3.52 |
116 |
< |
Cl 0.344781953445 3.35 |
117 |
< |
Ar 0.238068461226 3.41 |
118 |
< |
Br 0.511111921764 3.54 |
119 |
< |
Kr 0.32590340268 3.83 |
88 |
> |
DIP 0.038025 3.12 |
89 |
> |
SSD 0.152 3.051 |
90 |
> |
SSD1 0.152 3.016 |
91 |
> |
SSD_E 0.152 3.035 |
92 |
> |
SSD_RF 0.152 3.019 |
93 |
> |
TAP 0.152 2.9 |
94 |
> |
O_DIP3P 0.1521 3.15061 |
95 |
> |
O_TIP3P 0.1521 3.15061 |
96 |
> |
O_TIP4P 0.1550 3.15365 |
97 |
> |
O_TIP4P-Ew 0.16275 3.16435 |
98 |
> |
O_TIP5P 0.16 3.12 |
99 |
> |
O_SPCE 0.15532 3.16549 |
100 |
> |
O_SPC 0.15532 3.16549 |
101 |
> |
CH4 0.279 3.73 |
102 |
> |
CH3 0.185 3.75 |
103 |
> |
CH2 0.0866 3.95 |
104 |
> |
CH 0.0189 4.68 |
105 |
> |
HEAD 0.185 0.75 |
106 |
> |
TB1 0.0866 4.0 |
107 |
> |
TE1 0.185 4.0 |
108 |
> |
TB2 0.25 6.0 |
109 |
> |
TE2 0.5 6.0 |
110 |
> |
TB3 0.5 8.0 |
111 |
> |
TE3 0.75 8.0 |
112 |
> |
H 0.017090056482 2.81 |
113 |
> |
He 0.020269601874 2.28 |
114 |
> |
C 0.101745452544 3.35 |
115 |
> |
N 0.074123151951 3.31 |
116 |
> |
O 0.122412497592 2.95 |
117 |
> |
F 0.104924997936 2.83 |
118 |
> |
Ne 0.09339914589 2.72 |
119 |
> |
S 0.36366050421 3.52 |
120 |
> |
Cl 0.344781953445 3.35 |
121 |
> |
Cl- 0.100 4.445 |
122 |
> |
Na+ 0.118 2.579 |
123 |
> |
Ar 0.238068461226 3.41 |
124 |
> |
Br 0.511111921764 3.54 |
125 |
> |
Kr 0.32590340268 3.83 |
126 |
> |
U 1.0 1.0 |
127 |
> |
Pchg+ 0.1 3.0 |
128 |
> |
Pchg- 0.1 3.0 |
129 |
> |
PDIP 0.15 5.0 |
130 |
|
end LennardJonesAtomTypes |
131 |
|
|
132 |
< |
begin ElectrostaticAtomTypes |
133 |
< |
//only support up tp quadrupole. |
134 |
< |
//Below are possible format |
135 |
< |
//name 0 charge |
136 |
< |
//name 1 charge dipole [phi, theta, psi] |
137 |
< |
//name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi] |
138 |
< |
//note: [phi, theta, psi] is optional, by default, they are [0, 0, 0] |
139 |
< |
SSD_E 1 0.0 2.42 |
140 |
< |
SSD_RF 1 0.0 2.48 |
141 |
< |
SSD 1 0.0 2.35 |
142 |
< |
SSD1 1 0.0 2.35 |
143 |
< |
O_TIP3P 0 -0.834 |
144 |
< |
O_SPCE 0 -0.8476 |
145 |
< |
O_SPC 0 -0.82 |
146 |
< |
H_TIP3P 0 0.417 |
147 |
< |
H_TIP4P 0 0.520 |
148 |
< |
H_TIP5P 0 0.241 |
149 |
< |
H_SPCE 0 0.4238 |
150 |
< |
H_SPC 0 0.42 |
151 |
< |
EP_TIP4P 0 -1.040 |
115 |
< |
EP_TIP5P 0 -0.241 |
116 |
< |
HEAD 0 20.6 |
117 |
< |
end ElectrostaticAtomTypes |
132 |
> |
begin ChargeAtomTypes |
133 |
> |
// Name charge |
134 |
> |
O_TIP3P -0.834 |
135 |
> |
O_SPCE -0.8476 |
136 |
> |
O_SPC -0.82 |
137 |
> |
H_TIP3P 0.417 |
138 |
> |
H_TIP4P 0.520 |
139 |
> |
H_TIP4P-Ew 0.52422 |
140 |
> |
H_TIP5P 0.241 |
141 |
> |
H_SPCE 0.4238 |
142 |
> |
H_SPC 0.42 |
143 |
> |
EP_TIP4P -1.040 |
144 |
> |
EP_TIP4P-Ew -1.04844 |
145 |
> |
EP_TIP5P -0.241 |
146 |
> |
Cl -1.0 |
147 |
> |
Cl- -1.0 |
148 |
> |
Na+ 1.0 |
149 |
> |
Pchg+ 0.5 |
150 |
> |
Pchg- -1.0 |
151 |
> |
end ChargeAtomTypes |
152 |
|
|
153 |
+ |
begin MultipoleAtomTypes |
154 |
+ |
// OOPSE currently only supports charge-charge, charge-dipole, |
155 |
+ |
// dipole-dipole, and charge-quadrupole interactions. |
156 |
+ |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
157 |
+ |
// possible formats for a multipolar atom type are: |
158 |
+ |
// |
159 |
+ |
// Point-dipoles: |
160 |
+ |
// name d phi theta psi dipole_moment |
161 |
+ |
// |
162 |
+ |
// Split-dipoles: |
163 |
+ |
// name s phi theta psi dipole_moment splitdipole_distance |
164 |
+ |
// |
165 |
+ |
// Point-Quadrupoles: |
166 |
+ |
// name q phi theta psi Qxx Qyy Qzz |
167 |
+ |
// |
168 |
+ |
// Atoms with both dipole and quadrupole moments: |
169 |
+ |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
170 |
+ |
// |
171 |
+ |
// Atoms with both split dipoles and quadrupole moments: |
172 |
+ |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
173 |
+ |
// |
174 |
+ |
// Euler angles are given in zxz convention in units of degrees. |
175 |
+ |
// |
176 |
+ |
// Charges are given in units of electrons. |
177 |
+ |
// |
178 |
+ |
// Dipoles are given in units of Debyes. |
179 |
+ |
// |
180 |
+ |
// Split dipole distances are given in units of Angstroms. |
181 |
+ |
// |
182 |
+ |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
183 |
+ |
// esu centi-barn) |
184 |
+ |
// |
185 |
+ |
H_DIP3P d 0.0 0.0 0.0 1.91 |
186 |
+ |
DIP d 0.0 0.0 0.0 1.91 |
187 |
+ |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
188 |
+ |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
189 |
+ |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
190 |
+ |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
191 |
+ |
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
192 |
+ |
PDIP d 0.0 0.0 0.0 9.6064 |
193 |
+ |
//HDP s 0.0 0.0 0.0 20.6 4.63 |
194 |
+ |
end MultipoleAtomTypes |
195 |
+ |
|
196 |
|
begin StickyAtomTypes |
197 |
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
198 |
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
201 |
|
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
202 |
|
end StickyAtomTypes |
203 |
|
|
204 |
+ |
begin StickyPowerAtomTypes |
205 |
+ |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
206 |
+ |
TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 |
207 |
+ |
end StickyPowerAtomTypes |
208 |
|
|
209 |
|
begin BondTypes |
210 |
|
|