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root/OpenMD/trunk/forceFields/newDUFF.frc
Revision: 237
Committed: Tue Dec 7 02:18:54 2004 UTC (20 years, 9 months ago) by tim
File size: 9344 byte(s)
Log Message: 
merge WATER force field into DUFF

File Contents

# User Rev Content
1 tim 232 // This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF)
2 tim 219 //
3 tim 232 // The sections are divided into AtomTypes
4 tim 219 //
5 tim 232 //any parameters (but not all) are derived from the TRAPPE force field
6 tim 219 // of Siepmann's group.
7 tim 232 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 tim 234 SSD1 18.0153
15     SSD_E 18.0153
16     SSD_RF 18.0153
17 tim 237 O_TIP3P 15.9994
18     O_TIP4P 15.9994
19     O_TIP5P 15.9994
20     O_SPCE 15.9994
21     O_SPC 15.9994
22     H_TIP3P 1.0079
23     H_TIP4P 1.0079
24     H_TIP5P 1.0079
25     H_SPCE 1.0079
26     H_SPC 1.0079
27     EP_TIP4P 0.0
28     EP_TIP5P 0.0
29 tim 232 HEAD 196
30     TB1 14.03
31     TE1 15.04
32     TB2 21.05
33     TE2 22.56
34     TB3 28.06
35     TE3 30.08
36     H 1.00794
37     He 4.002602
38     C 12.0107
39     N 14.00674
40     O 15.9994
41     F 18.9984032
42     Ne 20.1797
43     S 32.066
44     Cl 35.4527
45     Ar 39.948
46     Br 79.904
47     Kr 83.80
48     end AtomTypes
49 tim 219
50 tim 232 begin DirectionalAtomTypes
51     //Name I_xx I_yy I_zz (All moments in (amu*Ang^2)
52     SSD 1.7696 0.6145 1.1550
53     SSD1 1.7696 0.6145 1.1550
54     SSD_E 1.7696 0.6145 1.1550
55     SSD_RF 1.7696 0.6145 1.1550
56     HEAD 1125 1125 250
57     end DirectionalAtomTypes
58    
59     begin LennardJonesAtomTypes
60     //Name epsilon sigma
61 tim 237 SSD 0.152 3.051
62     SSD1 0.152 3.016
63     SSD_E 0.152 3.035
64     SSD_RF 0.152 3.019
65     O_TIP3P 0.1521 3.15061
66     O_TIP4P 0.1550 3.15365
67     O_TIP5P 0.16 3.12
68     O_SPCE 0.15532 3.16549
69     O_SPC 0.15532 3.16549
70     CH4 0.279 3.73
71     CH3 0.185 3.75
72     CH2 0.0866 3.95
73     CH 0.0189 4.68
74 tim 232 HEAD 0.185 .75
75     TB1 0.0866 4.0
76     TE1 0.185 4.0
77     TB2 0.25 6.0
78     TE2 0.5 6.0
79     TB3 0.5 8.0
80     TE3 0.75 8.0
81     H 0.017090056482 2.81
82     He 0.020269601874 2.28
83     C 0.101745452544 3.35
84     N 0.074123151951 3.31
85     O 0.122412497592 2.95
86     F 0.104924997936 2.83
87     Ne 0.09339914589 2.72
88     S 0.36366050421 3.52
89     Cl 0.344781953445 3.35
90     Ar 0.238068461226 3.41
91     Br 0.511111921764 3.54
92     Kr 0.32590340268 3.83
93     end LennardJonesAtomTypes
94 tim 219
95 tim 233 begin ElectrostaticAtomTypes
96 tim 237 //only support up tp quadrupole.
97     //Below are possible format
98     //name 0 charge
99     //name 1 charge dipole [phi, theta, psi]
100     //name 2 charge dipole Qxx Qyy Qzz [phi, theta, psi]
101     //note: [phi, theta, psi] is optional, by default, they are [0, 0, 0]
102     SSD_E 1 0.0 2.42
103     SSD_RF 1 0.0 2.48
104     SSD 1 0.0 2.35
105     SSD1 1 0.0 2.35
106     O_TIP3P 0 -0.834
107     O_SPCE 0 -0.8476
108     O_SPC 0 -0.82
109     H_TIP3P 0 0.417
110     H_TIP4P 0 0.520
111     H_TIP5P 0 0.241
112     H_SPCE 0 0.4238
113     H_SPC 0 0.42
114     EP_TIP4P 0 -1.040
115     EP_TIP5P 0 -0.241
116 tim 233 end ElectrostaticAtomTypes
117 tim 219
118 tim 232 begin StickyAtomTypes
119 tim 237 //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
120     SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
121     SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
122     SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0
123     SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0
124 tim 232 end StickyAtomTypes
125 tim 219
126    
127     begin BondTypes
128    
129 tim 232 //Atom1 Atom2 Fixed
130     //V_Fixed = 0
131 tim 219
132 tim 232 //Atom1 Atom2 Harmonic b0 Kb (kcal/mol)
133 tim 236 //V_Harmonic = 0.5*Kb(b- bo)^2
134 tim 232 //Harmonic Examples
135     HEAD CH3 Harmonic 2.75 260
136     HEAD CH2 Harmonic 2.75 260
137     HEAD CH Harmonic 2.75 260
138     HEAD TB1 Harmonic 2.76 260
139     HEAD TB2 Harmonic 3.20 260
140     HEAD TB3 Harmonic 3.63 260
141     CH3 CH3 Harmonic 1.526 260
142     CH3 CH2 Harmonic 1.526 260
143     CH3 CH Harmonic 1.526 260
144     CH2 CH2 Harmonic 1.526 260
145     CH2 CH Harmonic 1.526 260
146     CH CH Harmonic 1.526 260
147     TB1 TB1 Harmonic 1.526 260
148     TB2 TB2 Harmonic 2.34 260
149     TB3 TB3 Harmonic 3.12 260
150     TB1 TE1 Harmonic 1.526 260
151     TB2 TE2 Harmonic 2.34 260
152     TB3 TE3 Harmonic 3.12 260
153 tim 219
154 tim 232 //Atom1 Atom2 Cubic b0 K3 K2 K1 K0
155     //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
156 tim 219
157    
158 tim 232 //Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0
159     //V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
160 tim 219
161    
162 tim 232 //Atom1 Atom2 Polynomial b0 i Ki [j Kj]
163     //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ...
164 tim 219
165    
166 tim 234 end BondTypes
167 tim 219
168     begin BendTypes
169    
170 tim 232 //Harmonic
171 tim 235 //Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta
172 tim 236 //V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2
173 tim 219 //Ktheta: kcal/mole/rad**2
174     //Theta0: degrees
175 tim 232 //Harmonic examples
176 tim 236 //
177     HEAD CH2 HEAD Harmonic 114.0 117.68
178     HEAD CH2 CH3 Harmonic 114.0 117.68
179     HEAD CH2 CH2 Harmonic 114.0 117.68
180     HEAD TB1 TB1 Harmonic 114.0 117.68
181     HEAD TB2 TB2 Harmonic 114.0 117.68
182     HEAD TB3 TB3 Harmonic 114.0 117.68
183     HEAD CH2 CH Harmonic 114.0 117.68
184     HEAD CH CH3 Harmonic 112.0 117.68
185     HEAD CH CH2 Harmonic 112.0 117.68
186     HEAD CH CH Harmonic 112.0 117.68
187     CH3 CH2 CH3 Harmonic 114.0 117.68
188     CH3 CH2 CH2 Harmonic 114.0 117.68
189     CH3 CH2 CH Harmonic 114.0 117.68
190     CH3 CH CH3 Harmonic 112.0 117.68
191     CH3 CH CH2 Harmonic 112.0 117.68
192     CH3 CH CH Harmonic 112.0 117.68
193     CH2 CH2 CH2 Harmonic 114.0 117.68
194     CH2 CH2 CH Harmonic 114.0 117.68
195     CH2 CH CH2 Harmonic 112.0 117.68
196     CH2 CH CH Harmonic 112.0 117.68
197     CH CH2 CH Harmonic 114.0 117.68
198     CH CH CH Harmonic 112.0 117.68
199     TB1 TB1 TB1 Harmonic 114.0 117.68
200     TB2 TB2 TB2 Harmonic 114.0 117.68
201     TB3 TB3 TB3 Harmonic 114.0 117.68
202     TE1 TB1 TB1 Harmonic 114.0 117.68
203     TE2 TB2 TB2 Harmonic 114.0 117.68
204     TE3 TB3 TB3 Harmonic 114.0 117.68
205 tim 219
206     //GhostBend
207 tim 235 //Atom1 Atom2 GHOST GhostBend Theta0 Ktheta
208 tim 219 //Atom2 must be directional atom
209 tim 232 //Ghost examples
210 tim 236 CH2 HEAD GHOST GhostBend 129.783 0.00354
211     CH2 HEAD GHOST GhostBend 90.0 117.68
212     TB1 HEAD GHOST GhostBend 90.0 117.68
213     TB2 HEAD GHOST GhostBend 90.0 117.68
214     TB3 HEAD GHOST GhostBend 90.0 117.68
215 tim 219
216 tim 232 //UreyBradley
217 tim 235 //Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub
218 tim 219 //V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
219     //Ktheta: kcal/mole/rad**2
220     //Theta0: degrees
221     //Kub: kcal/mole/A**2
222     //S0: A
223    
224 tim 232 //Cubic
225     //Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0
226     //V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
227 tim 219
228 tim 232 //Quartic
229     //Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0
230     //V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
231 tim 219
232 tim 232 //Polynomial
233     //Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj]
234     //V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
235 tim 219
236     end BendTypes
237    
238     begin TorsionTypes
239    
240 tim 232 //Cubic
241     //Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol )
242     //V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
243     //Cubic Examples
244     HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586
245     HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
246     HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
247     HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
248     HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
249     HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
250     HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
251     HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
252     HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
253     HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
254     HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
255     HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
256     HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
257     HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
258     HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
259     HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
260     HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
261     HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
262     CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
263     CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
264     CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
265     CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
266     CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
267     CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
268     CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
269     CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
270     CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
271     CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
272     CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
273     CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
274     CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
275     CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
276     CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
277     CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
278     CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
279     CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
280     CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
281     CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
282     CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
283     TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
284     TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
285     TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
286     TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
287     TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
288     TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
289 tim 219
290 tim 232 //Charmm
291     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
292     //V_Charmm = Kchi(1 + cos(n(chi) - delta))
293 tim 219 //Kchi: kcal/mole
294     //n: multiplicity
295     //delta: degrees
296 tim 232 //in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form
297 tim 219
298 tim 232 //Quartic
299     //Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol )
300     //V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
301 tim 219
302 tim 232 //Polynomial
303     //Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj]
304     //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j
305 tim 219
306 tim 233 end TorsionTypes
307 tim 234
308