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 |
22 |
> |
SSD1 18.0153 |
23 |
> |
SSD_E 18.0153 |
24 |
> |
SSD_RF 18.0153 |
25 |
> |
TAP 18.0153 |
26 |
> |
TRED 18.0153 |
27 |
> |
EP_TRED 0.0 |
28 |
> |
O_DIP3P 15.9994 |
29 |
|
O_TIP3P 15.9994 |
30 |
|
O_TIP4P 15.9994 |
31 |
+ |
O_TIP4P-Ew 15.9994 |
32 |
|
O_TIP5P 15.9994 |
33 |
+ |
O_TIP5P-E 15.9994 |
34 |
|
O_SPCE 15.9994 |
35 |
|
O_SPC 15.9994 |
36 |
+ |
H_DIP3P 1.0079 |
37 |
|
H_TIP3P 1.0079 |
38 |
|
H_TIP4P 1.0079 |
39 |
+ |
H_TIP4P-Ew 1.0079 |
40 |
|
H_TIP5P 1.0079 |
41 |
|
H_SPCE 1.0079 |
42 |
|
H_SPC 1.0079 |
43 |
|
EP_TIP4P 0.0 |
44 |
+ |
EP_TIP4P-Ew 0.0 |
45 |
|
EP_TIP5P 0.0 |
46 |
|
HEAD 196 |
47 |
|
TB1 14.03 |
51 |
|
TB3 28.06 |
52 |
|
TE3 30.08 |
53 |
|
H 1.00794 |
54 |
< |
He 4.002602 |
54 |
> |
He 4.002602 |
55 |
|
C 12.0107 |
56 |
|
N 14.00674 |
57 |
|
O 15.9994 |
59 |
|
Ne 20.1797 |
60 |
|
S 32.066 |
61 |
|
Cl 35.4527 |
62 |
+ |
Cl- 35.4527 |
63 |
+ |
Na+ 22.98977 |
64 |
|
Ar 39.948 |
65 |
+ |
GBAr 39.948 |
66 |
|
Br 79.904 |
67 |
< |
Kr 83.80 |
67 |
> |
Kr 83.80 |
68 |
> |
GBKr 83.80 |
69 |
> |
U 1.00 |
70 |
> |
GBPaper 48.0428 |
71 |
> |
GBlinear 48.0428 |
72 |
> |
GBC6H6 78.11184 |
73 |
> |
GBCH3OH 32.04186 |
74 |
> |
GBH2O 18.0153 |
75 |
> |
Pchg+ 5.000 |
76 |
> |
Pchg- 5.000 |
77 |
> |
PDIP 10.000 |
78 |
> |
DPD 72.06112 |
79 |
|
end AtomTypes |
80 |
|
|
81 |
|
begin DirectionalAtomTypes |
82 |
|
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
83 |
+ |
H_DIP3P 0 0 0 |
84 |
+ |
DIP 0.8202 0.8202 0 |
85 |
|
SSD 1.7696 0.6145 1.1550 |
86 |
|
SSD1 1.7696 0.6145 1.1550 |
87 |
|
SSD_E 1.7696 0.6145 1.1550 |
88 |
|
SSD_RF 1.7696 0.6145 1.1550 |
89 |
+ |
TAP 1.7696 0.6145 1.1550 |
90 |
+ |
TRED 1.7696 0.6145 1.1550 |
91 |
|
HEAD 1125 1125 250 |
92 |
+ |
GBPaper 86.477 86.477 0 |
93 |
+ |
GBlinear 86.477 86.477 0 |
94 |
+ |
GBC6H6 88.781 88.781 177.561 |
95 |
+ |
GBCH3OH 4.056 20.258 20.999 |
96 |
+ |
GBH2O 1.777 0.581 1.196 |
97 |
+ |
GBAr 1.777 0.581 1.196 |
98 |
+ |
GBKr 1.777 0.581 1.196 |
99 |
+ |
PDIP 10.0 10.0 0 |
100 |
|
end DirectionalAtomTypes |
101 |
< |
|
101 |
> |
|
102 |
> |
begin GayBerneAtomTypes |
103 |
> |
//Name d l eps eps_ratio dw |
104 |
> |
GBPaper 3.35 10.05 0.774729 0.2 1.0 |
105 |
> |
GBlinear 2.8104 9.993 0.774729 0.150814 1.0 |
106 |
> |
GBC6H6 4.65 2.03 0.540 3.67 0.6 |
107 |
> |
GBCH3OH 2.55 3.18 0.542 1.03 1.0 |
108 |
> |
GBAr 3.41 3.41 0.2381 1.0 1.0 |
109 |
> |
GBKr 3.83 3.83 0.3259 1.0 1.0 |
110 |
> |
end GayBerneAtomTypes |
111 |
> |
|
112 |
|
begin LennardJonesAtomTypes |
113 |
< |
//Name epsilon sigma |
114 |
< |
SSD 0.152 3.051 |
115 |
< |
SSD1 0.152 3.016 |
116 |
< |
SSD_E 0.152 3.035 |
117 |
< |
SSD_RF 0.151 3.019 |
118 |
< |
O_TIP3P 0.1521 3.15061 |
119 |
< |
O_TIP4P 0.1550 3.15365 |
120 |
< |
O_TIP5P 0.16 3.12 |
121 |
< |
O_SPCE 0.15532 3.16549 |
122 |
< |
O_SPC 0.15532 3.16549 |
123 |
< |
CH4 0.279 3.73 |
124 |
< |
CH3 0.185 3.75 |
125 |
< |
CH2 0.0866 3.95 |
126 |
< |
CH 0.0189 4.68 |
127 |
< |
HEAD 0.185 .75 |
128 |
< |
TB1 0.0866 4.0 |
129 |
< |
TE1 0.185 4.0 |
130 |
< |
TB2 0.25 6.0 |
131 |
< |
TE2 0.5 6.0 |
132 |
< |
TB3 0.5 8.0 |
133 |
< |
TE3 0.75 8.0 |
134 |
< |
H 0.017090056482 2.81 |
135 |
< |
He 0.020269601874 2.28 |
136 |
< |
C 0.101745452544 3.35 |
137 |
< |
N 0.074123151951 3.31 |
138 |
< |
O 0.122412497592 2.95 |
139 |
< |
F 0.104924997936 2.83 |
140 |
< |
Ne 0.09339914589 2.72 |
141 |
< |
S 0.36366050421 3.52 |
142 |
< |
Cl 0.344781953445 3.35 |
143 |
< |
Ar 0.238068461226 3.41 |
144 |
< |
Br 0.511111921764 3.54 |
145 |
< |
Kr 0.32590340268 3.83 |
113 |
> |
//Name epsilon sigma |
114 |
> |
DIP 0.038025 3.12 |
115 |
> |
SSD 0.152 3.051 |
116 |
> |
SSD1 0.152 3.016 |
117 |
> |
SSD_E 0.152 3.035 |
118 |
> |
SSD_RF 0.152 3.019 |
119 |
> |
TAP 0.152 2.9 |
120 |
> |
TRED 0.2045 2.980 |
121 |
> |
O_DIP3P 0.1521 3.15061 |
122 |
> |
O_TIP3P 0.1521 3.15061 |
123 |
> |
O_TIP4P 0.1550 3.15365 |
124 |
> |
O_TIP4P-Ew 0.16275 3.16435 |
125 |
> |
O_TIP5P 0.16 3.12 |
126 |
> |
O_TIP5P-E 0.178 3.097 |
127 |
> |
O_SPCE 0.15532 3.16549 |
128 |
> |
O_SPC 0.15532 3.16549 |
129 |
> |
CH4 0.279 3.73 |
130 |
> |
CH3 0.185 3.75 |
131 |
> |
CH2 0.0866 3.95 |
132 |
> |
CH 0.0189 4.68 |
133 |
> |
HEAD 0.185 0.75 |
134 |
> |
TB1 0.0866 4.0 |
135 |
> |
TE1 0.185 4.0 |
136 |
> |
TB2 0.25 6.0 |
137 |
> |
TE2 0.5 6.0 |
138 |
> |
TB3 0.5 8.0 |
139 |
> |
TE3 0.75 8.0 |
140 |
> |
H 0.017090056482 2.81 |
141 |
> |
He 0.020269601874 2.28 |
142 |
> |
C 0.101745452544 3.35 |
143 |
> |
N 0.074123151951 3.31 |
144 |
> |
O 0.122412497592 2.95 |
145 |
> |
F 0.104924997936 2.83 |
146 |
> |
Ne 0.09339914589 2.72 |
147 |
> |
S 0.36366050421 3.52 |
148 |
> |
Cl 0.344781953445 3.35 |
149 |
> |
Cl- 0.100 4.445 |
150 |
> |
Na+ 0.118 2.579 |
151 |
> |
Ar 0.238068461226 3.41 |
152 |
> |
Br 0.5111119214 3.54 |
153 |
> |
Kr 0.32590340268 3.83 |
154 |
> |
U 1.0 1.0 |
155 |
> |
Pchg+ 0.1 3.0 |
156 |
> |
Pchg- 0.1 3.0 |
157 |
> |
PDIP 0.15 5.0 |
158 |
> |
DPD 1.194 4.70 |
159 |
> |
GBH2O 0.2 2.35 |
160 |
|
end LennardJonesAtomTypes |
161 |
|
|
162 |
|
begin ChargeAtomTypes |
163 |
< |
// Name charge |
164 |
< |
O_TIP3P -0.834 |
165 |
< |
O_SPCE -0.8476 |
166 |
< |
O_SPC -0.82 |
167 |
< |
H_TIP3P 0.417 |
168 |
< |
H_TIP4P 0.520 |
169 |
< |
H_TIP5P 0.241 |
170 |
< |
H_SPCE 0.4238 |
171 |
< |
H_SPC 0.42 |
172 |
< |
EP_TIP4P -1.040 |
173 |
< |
EP_TIP5P -0.241 |
174 |
< |
Cl -1.0 |
163 |
> |
// Name charge |
164 |
> |
O_TIP3P -0.834 |
165 |
> |
O_SPCE -0.8476 |
166 |
> |
O_SPC -0.82 |
167 |
> |
H_TIP3P 0.417 |
168 |
> |
H_TIP4P 0.520 |
169 |
> |
H_TIP4P-Ew 0.52422 |
170 |
> |
H_TIP5P 0.241 |
171 |
> |
H_SPCE 0.4238 |
172 |
> |
H_SPC 0.42 |
173 |
> |
EP_TIP4P -1.040 |
174 |
> |
EP_TIP4P-Ew -1.04844 |
175 |
> |
EP_TIP5P -0.241 |
176 |
> |
Cl -1.0 |
177 |
> |
Cl- -1.0 |
178 |
> |
Na+ 1.0 |
179 |
> |
Pchg+ 0.5 |
180 |
> |
Pchg- -1.0 |
181 |
> |
EP_TRED 1.041 |
182 |
> |
TRED -1.041 |
183 |
|
end ChargeAtomTypes |
184 |
|
|
185 |
|
begin MultipoleAtomTypes |
214 |
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
215 |
|
// esu centi-barn) |
216 |
|
// |
217 |
< |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
218 |
< |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
219 |
< |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
220 |
< |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
217 |
> |
H_DIP3P d 0.0 0.0 0.0 1.91 |
218 |
> |
DIP d 0.0 0.0 0.0 1.91 |
219 |
> |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
220 |
> |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
221 |
> |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
222 |
> |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
223 |
> |
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
224 |
> |
//TRED q 0.0 0.0 0.0 -1.682 1.762 -0.08 |
225 |
> |
PDIP d 0.0 0.0 0.0 9.6064 |
226 |
> |
GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281 |
227 |
> |
GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.168 |
228 |
|
//HDP s 0.0 0.0 0.0 20.6 4.63 |
229 |
|
end MultipoleAtomTypes |
230 |
|
|
231 |
|
begin StickyAtomTypes |
232 |
< |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
232 |
> |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
233 |
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
234 |
|
SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
235 |
|
SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
236 |
|
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
237 |
+ |
TRED 0.07715 4.22 4.22 2.40 4.00 2.40 4.0 |
238 |
|
end StickyAtomTypes |
239 |
|
|
240 |
+ |
begin StickyPowerAtomTypes |
241 |
+ |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
242 |
+ |
TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 |
243 |
+ |
end StickyPowerAtomTypes |
244 |
|
|
245 |
|
begin BondTypes |
246 |
|
|
247 |
|
//Atom1 Atom2 Fixed |
248 |
|
//V_Fixed = 0 |
249 |
|
|
250 |
< |
//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
250 |
> |
//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
251 |
|
//V_Harmonic = 0.5*Kb(b- bo)^2 |
252 |
|
//Harmonic Examples |
253 |
|
HEAD CH3 Harmonic 2.75 260 |
256 |
|
HEAD TB1 Harmonic 2.76 260 |
257 |
|
HEAD TB2 Harmonic 3.20 260 |
258 |
|
HEAD TB3 Harmonic 3.63 260 |
259 |
< |
CH3 CH3 Harmonic 1.526 260 |
260 |
< |
CH3 CH2 Harmonic 1.526 260 |
261 |
< |
CH3 CH Harmonic 1.526 260 |
262 |
< |
CH2 CH2 Harmonic 1.526 260 |
263 |
< |
CH2 CH Harmonic 1.526 260 |
264 |
< |
CH CH Harmonic 1.526 260 |
265 |
< |
TB1 TB1 Harmonic 1.526 260 |
266 |
< |
TB2 TB2 Harmonic 2.34 260 |
267 |
< |
TB3 TB3 Harmonic 3.12 260 |
268 |
< |
TB1 TE1 Harmonic 1.526 260 |
269 |
< |
TB2 TE2 Harmonic 2.34 260 |
270 |
< |
TB3 TE3 Harmonic 3.12 260 |
259 |
> |
CH3 CH3 Harmonic 1.526 260 |
260 |
> |
CH3 CH2 Harmonic 1.526 260 |
261 |
> |
CH3 CH Harmonic 1.526 260 |
262 |
> |
CH2 CH2 Harmonic 1.526 260 |
263 |
> |
CH2 CH Harmonic 1.526 260 |
264 |
> |
CH CH Harmonic 1.526 260 |
265 |
> |
TB1 TB1 Harmonic 1.526 260 |
266 |
> |
TB2 TB2 Harmonic 2.34 260 |
267 |
> |
TB3 TB3 Harmonic 3.12 260 |
268 |
> |
TB1 TE1 Harmonic 1.526 260 |
269 |
> |
TB2 TE2 Harmonic 2.34 260 |
270 |
> |
TB3 TE3 Harmonic 3.12 260 |
271 |
|
|
272 |
|
//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
273 |
|
//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |