1 |
// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF) |
2 |
// |
3 |
// The sections are divided into AtomTypes |
4 |
// |
5 |
//any parameters (but not all) are derived from the TRAPPE force field |
6 |
// of Siepmann's group. |
7 |
begin AtomTypes |
8 |
//Name mass (amu) |
9 |
CH4 16.05 |
10 |
CH3 15.04 |
11 |
CH2 14.03 |
12 |
CH 13.02 |
13 |
SSD 18.0153 |
14 |
SSD1 18.0153 |
15 |
SSD_E 18.0153 |
16 |
SSD_RF 18.0153 |
17 |
TAP 18.0153 |
18 |
O_TIP3P 15.9994 |
19 |
O_TIP4P 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 |
25 |
H_TIP5P 1.0079 |
26 |
H_SPCE 1.0079 |
27 |
H_SPC 1.0079 |
28 |
EP_TIP4P 0.0 |
29 |
EP_TIP5P 0.0 |
30 |
HEAD 196 |
31 |
TB1 14.03 |
32 |
TE1 15.04 |
33 |
TB2 21.05 |
34 |
TE2 22.56 |
35 |
TB3 28.06 |
36 |
TE3 30.08 |
37 |
H 1.00794 |
38 |
He 4.002602 |
39 |
C 12.0107 |
40 |
N 14.00674 |
41 |
O 15.9994 |
42 |
F 18.9984032 |
43 |
Ne 20.1797 |
44 |
S 32.066 |
45 |
Cl 35.4527 |
46 |
Ar 39.948 |
47 |
Br 79.904 |
48 |
Kr 83.80 |
49 |
U 1.00 |
50 |
GB 48.0428 |
51 |
end AtomTypes |
52 |
|
53 |
begin DirectionalAtomTypes |
54 |
//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
55 |
SSD 1.7696 0.6145 1.1550 |
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 |
60 |
HEAD 1125 1125 250 |
61 |
GB 86.477 86.477 0 |
62 |
end DirectionalAtomTypes |
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_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_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 |
123 |
// OOPSE currently only supports charge-charge, charge-dipole, |
124 |
// dipole-dipole, and charge-quadrupole interactions. |
125 |
// Dipoles may be either traditional point-dipoles or split-dipoles. |
126 |
// possible formats for a multipolar atom type are: |
127 |
// |
128 |
// Point-dipoles: |
129 |
// name d phi theta psi dipole_moment |
130 |
// |
131 |
// Split-dipoles: |
132 |
// name s phi theta psi dipole_moment splitdipole_distance |
133 |
// |
134 |
// Point-Quadrupoles: |
135 |
// name q phi theta psi Qxx Qyy Qzz |
136 |
// |
137 |
// Atoms with both dipole and quadrupole moments: |
138 |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
139 |
// |
140 |
// Atoms with both split dipoles and quadrupole moments: |
141 |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
142 |
// |
143 |
// Euler angles are given in zxz convention in units of degrees. |
144 |
// |
145 |
// Charges are given in units of electrons. |
146 |
// |
147 |
// Dipoles are given in units of Debyes. |
148 |
// |
149 |
// Split dipole distances are given in units of Angstroms. |
150 |
// |
151 |
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
152 |
// esu centi-barn) |
153 |
// |
154 |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
155 |
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
156 |
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
157 |
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
158 |
TAP dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
159 |
//HDP s 0.0 0.0 0.0 20.6 4.63 |
160 |
end MultipoleAtomTypes |
161 |
|
162 |
begin StickyAtomTypes |
163 |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
164 |
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
165 |
SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
166 |
SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
167 |
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
168 |
end StickyAtomTypes |
169 |
|
170 |
begin StickyPowerAtomTypes |
171 |
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
172 |
TAP 0.075 7.5 0.0 2.75 3.75 2.75 3.25 |
173 |
end StickyPowerAtomTypes |
174 |
|
175 |
begin BondTypes |
176 |
|
177 |
//Atom1 Atom2 Fixed |
178 |
//V_Fixed = 0 |
179 |
|
180 |
//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
181 |
//V_Harmonic = 0.5*Kb(b- bo)^2 |
182 |
//Harmonic Examples |
183 |
HEAD CH3 Harmonic 2.75 260 |
184 |
HEAD CH2 Harmonic 2.75 260 |
185 |
HEAD CH Harmonic 2.75 260 |
186 |
HEAD TB1 Harmonic 2.76 260 |
187 |
HEAD TB2 Harmonic 3.20 260 |
188 |
HEAD TB3 Harmonic 3.63 260 |
189 |
CH3 CH3 Harmonic 1.526 260 |
190 |
CH3 CH2 Harmonic 1.526 260 |
191 |
CH3 CH Harmonic 1.526 260 |
192 |
CH2 CH2 Harmonic 1.526 260 |
193 |
CH2 CH Harmonic 1.526 260 |
194 |
CH CH Harmonic 1.526 260 |
195 |
TB1 TB1 Harmonic 1.526 260 |
196 |
TB2 TB2 Harmonic 2.34 260 |
197 |
TB3 TB3 Harmonic 3.12 260 |
198 |
TB1 TE1 Harmonic 1.526 260 |
199 |
TB2 TE2 Harmonic 2.34 260 |
200 |
TB3 TE3 Harmonic 3.12 260 |
201 |
|
202 |
//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
203 |
//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
204 |
|
205 |
|
206 |
//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 |
207 |
//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
208 |
|
209 |
|
210 |
//Atom1 Atom2 Polynomial b0 i Ki [j Kj] |
211 |
//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
212 |
|
213 |
|
214 |
end BondTypes |
215 |
|
216 |
begin BendTypes |
217 |
|
218 |
//Harmonic |
219 |
//Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta |
220 |
//V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2 |
221 |
//Ktheta: kcal/mole/rad**2 |
222 |
//Theta0: degrees |
223 |
//Harmonic examples |
224 |
// |
225 |
HEAD CH2 HEAD Harmonic 114.0 117.68 |
226 |
HEAD CH2 CH3 Harmonic 114.0 117.68 |
227 |
HEAD CH2 CH2 Harmonic 114.0 117.68 |
228 |
HEAD TB1 TB1 Harmonic 114.0 117.68 |
229 |
HEAD TB2 TB2 Harmonic 114.0 117.68 |
230 |
HEAD TB3 TB3 Harmonic 114.0 117.68 |
231 |
HEAD CH2 CH Harmonic 114.0 117.68 |
232 |
HEAD CH CH3 Harmonic 112.0 117.68 |
233 |
HEAD CH CH2 Harmonic 112.0 117.68 |
234 |
HEAD CH CH Harmonic 112.0 117.68 |
235 |
CH3 CH2 CH3 Harmonic 114.0 117.68 |
236 |
CH3 CH2 CH2 Harmonic 114.0 117.68 |
237 |
CH3 CH2 CH Harmonic 114.0 117.68 |
238 |
CH3 CH CH3 Harmonic 112.0 117.68 |
239 |
CH3 CH CH2 Harmonic 112.0 117.68 |
240 |
CH3 CH CH Harmonic 112.0 117.68 |
241 |
CH2 CH2 CH2 Harmonic 114.0 117.68 |
242 |
CH2 CH2 CH Harmonic 114.0 117.68 |
243 |
CH2 CH CH2 Harmonic 112.0 117.68 |
244 |
CH2 CH CH Harmonic 112.0 117.68 |
245 |
CH CH2 CH Harmonic 114.0 117.68 |
246 |
CH CH CH Harmonic 112.0 117.68 |
247 |
TB1 TB1 TB1 Harmonic 114.0 117.68 |
248 |
TB2 TB2 TB2 Harmonic 114.0 117.68 |
249 |
TB3 TB3 TB3 Harmonic 114.0 117.68 |
250 |
TE1 TB1 TB1 Harmonic 114.0 117.68 |
251 |
TE2 TB2 TB2 Harmonic 114.0 117.68 |
252 |
TE3 TB3 TB3 Harmonic 114.0 117.68 |
253 |
|
254 |
//GhostBend |
255 |
//Atom1 Atom2 GHOST GhostBend Theta0 Ktheta |
256 |
//Atom2 must be directional atom |
257 |
//Ghost examples |
258 |
CH2 HEAD GHOST GhostBend 129.783 0.00354 |
259 |
CH2 HEAD GHOST GhostBend 90.0 117.68 |
260 |
TB1 HEAD GHOST GhostBend 90.0 117.68 |
261 |
TB2 HEAD GHOST GhostBend 90.0 117.68 |
262 |
TB3 HEAD GHOST GhostBend 90.0 117.68 |
263 |
|
264 |
//UreyBradley |
265 |
//Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub |
266 |
//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
267 |
//Ktheta: kcal/mole/rad**2 |
268 |
//Theta0: degrees |
269 |
//Kub: kcal/mole/A**2 |
270 |
//S0: A |
271 |
|
272 |
//Cubic |
273 |
//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 |
274 |
//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
275 |
|
276 |
//Quartic |
277 |
//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 |
278 |
//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
279 |
|
280 |
//Polynomial |
281 |
//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] |
282 |
//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
283 |
|
284 |
end BendTypes |
285 |
|
286 |
begin TorsionTypes |
287 |
|
288 |
//Cubic |
289 |
//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) |
290 |
//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
291 |
//Cubic Examples |
292 |
HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586 |
293 |
HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
294 |
HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
295 |
HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
296 |
HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
297 |
HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
298 |
HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
299 |
HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
300 |
HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
301 |
HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
302 |
HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
303 |
HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
304 |
HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
305 |
HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
306 |
HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
307 |
HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
308 |
HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
309 |
HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
310 |
CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
311 |
CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
312 |
CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
313 |
CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
314 |
CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
315 |
CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
316 |
CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
317 |
CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
318 |
CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
319 |
CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
320 |
CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
321 |
CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
322 |
CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
323 |
CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
324 |
CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
325 |
CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
326 |
CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
327 |
CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
328 |
CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
329 |
CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
330 |
CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
331 |
TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
332 |
TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
333 |
TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
334 |
TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
335 |
TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
336 |
TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
337 |
|
338 |
//Charmm |
339 |
//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
340 |
//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
341 |
//Kchi: kcal/mole |
342 |
//n: multiplicity |
343 |
//delta: degrees |
344 |
//in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form |
345 |
|
346 |
//Quartic |
347 |
//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) |
348 |
//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
349 |
|
350 |
//Polynomial |
351 |
//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
352 |
//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
353 |
|
354 |
end TorsionTypes |
355 |
|
356 |
|