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root/OpenMD/branches/development/forceFields/DUFF.frc
Revision: 1725
Committed: Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
File size: 12615 byte(s)
Log Message: 
Individual ForceField classes have been removed (they were essentially
all duplicates anyway).  

ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.

File Contents

# User Rev Content
1 tim 243 // This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF)
2     //
3     // The sections are divided into AtomTypes
4     //
5 gezelter 981 // many parameters (but not all) are derived from the TRAPPE force field
6 tim 243 // of Siepmann's group.
7 gezelter 981
8     begin Options
9 gezelter 1618 Name "DUFF"
10     GayBerneMu 2.0
11     GayBerneNu 1.0
12 gezelter 981 end Options
13    
14 gezelter 1270 begin BaseAtomTypes
15 tim 243 //Name mass (amu)
16     CH4 16.05
17     CH3 15.04
18     CH2 14.03
19 gezelter 634 CH 13.02
20 chrisfen 1007 DIP 9.00764
21 tim 243 SSD 18.0153
22 chrisfen 1007 SSD1 18.0153
23     SSD_E 18.0153
24     SSD_RF 18.0153
25 chrisfen 532 TAP 18.0153
26 chrisfen 1007 TRED 18.0153
27     EP_TRED 0.0
28 gezelter 660 O_DIP3P 15.9994
29 tim 243 O_TIP3P 15.9994
30     O_TIP4P 15.9994
31 chrisfen 1007 O_TIP4P-Ew 15.9994
32 tim 243 O_TIP5P 15.9994
33 gezelter 981 O_TIP5P-E 15.9994
34 tim 243 O_SPCE 15.9994
35     O_SPC 15.9994
36 gezelter 660 H_DIP3P 1.0079
37 tim 243 H_TIP3P 1.0079
38     H_TIP4P 1.0079
39 chrisfen 1007 H_TIP4P-Ew 1.0079
40 tim 243 H_TIP5P 1.0079
41     H_SPCE 1.0079
42     H_SPC 1.0079
43     EP_TIP4P 0.0
44 chrisfen 1007 EP_TIP4P-Ew 0.0
45 tim 243 EP_TIP5P 0.0
46     HEAD 196
47     TB1 14.03
48     TE1 15.04
49     TB2 21.05
50     TE2 22.56
51     TB3 28.06
52     TE3 30.08
53     H 1.00794
54 kdaily 529 He 4.002602
55 tim 243 C 12.0107
56     N 14.00674
57     O 15.9994
58     F 18.9984032
59     Ne 20.1797
60     S 32.066
61     Cl 35.4527
62 chrisfen 593 Cl- 35.4527
63     Na+ 22.98977
64 tim 243 Ar 39.948
65 gezelter 983 GBAr 39.948
66 tim 243 Br 79.904
67 kdaily 529 Kr 83.80
68 gezelter 983 GBKr 83.80
69 chrisfen 1007 U 1.00
70 gezelter 684 GBPaper 48.0428
71 gezelter 981 GBlinear 48.0428
72     GBC6H6 78.11184
73     GBCH3OH 32.04186
74     GBH2O 18.0153
75 chrisfen 697 Pchg+ 5.000
76     Pchg- 5.000
77     PDIP 10.000
78 chrisfen 885 DPD 72.06112
79 gezelter 1270 end BaseAtomTypes
80 tim 243
81     begin DirectionalAtomTypes
82     //Name I_xx I_yy I_zz (All moments in (amu*Ang^2)
83 chrisfen 1007 H_DIP3P 0 0 0
84     DIP 0.8202 0.8202 0
85 tim 243 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 chrisfen 532 TAP 1.7696 0.6145 1.1550
90 chrisfen 1007 TRED 1.7696 0.6145 1.1550
91 tim 243 HEAD 1125 1125 250
92 gezelter 684 GBPaper 86.477 86.477 0
93 gezelter 981 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 chrisfen 697 PDIP 10.0 10.0 0
98 tim 243 end DirectionalAtomTypes
99 kdaily 529
100     begin GayBerneAtomTypes
101 gezelter 1690 //Name d l Ex Es Ee dw
102     GBPaper 3.35 10.05 0.774729 0.774729 0.154945 1.0
103     GBlinear 2.8104 9.993 0.774729 0.774729 0.116839 1.0
104     GBC6H6 4.65 2.03 0.540 0.540 1.9818 0.6
105     GBCH3OH 2.55 3.18 0.542 0.542 0.55826 1.0
106 kdaily 529 end GayBerneAtomTypes
107    
108 tim 243 begin LennardJonesAtomTypes
109 chrisfen 1007 //Name epsilon sigma
110     DIP 0.038025 3.12
111     SSD 0.152 3.051
112 chrisfen 550 SSD1 0.152 3.016
113     SSD_E 0.152 3.035
114     SSD_RF 0.152 3.019
115 chrisfen 1007 TAP 0.152 2.9
116     TRED 0.2045 2.980
117 gezelter 660 O_DIP3P 0.1521 3.15061
118 chrisfen 550 O_TIP3P 0.1521 3.15061
119     O_TIP4P 0.1550 3.15365
120 chrisfen 1007 O_TIP4P-Ew 0.16275 3.16435
121 chrisfen 550 O_TIP5P 0.16 3.12
122 gezelter 981 O_TIP5P-E 0.178 3.097
123 chrisfen 550 O_SPCE 0.15532 3.16549
124     O_SPC 0.15532 3.16549
125     CH4 0.279 3.73
126     CH3 0.185 3.75
127     CH2 0.0866 3.95
128     CH 0.0189 4.68
129     HEAD 0.185 0.75
130     TB1 0.0866 4.0
131     TE1 0.185 4.0
132     TB2 0.25 6.0
133 chrisfen 1007 TE2 0.5 6.0
134     TB3 0.5 8.0
135     TE3 0.75 8.0
136 chrisfen 550 H 0.017090056482 2.81
137     He 0.020269601874 2.28
138     C 0.101745452544 3.35
139     N 0.074123151951 3.31
140     O 0.122412497592 2.95
141     F 0.104924997936 2.83
142     Ne 0.09339914589 2.72
143     S 0.36366050421 3.52
144     Cl 0.344781953445 3.35
145 chrisfen 593 Cl- 0.100 4.445
146     Na+ 0.118 2.579
147 chrisfen 550 Ar 0.238068461226 3.41
148 chrisfen 1007 Br 0.5111119214 3.54
149 chrisfen 550 Kr 0.32590340268 3.83
150     U 1.0 1.0
151 chrisfen 697 Pchg+ 0.1 3.0
152     Pchg- 0.1 3.0
153     PDIP 0.15 5.0
154 chrisfen 1007 DPD 1.194 4.70
155 gezelter 981 GBH2O 0.2 2.35
156 tim 243 end LennardJonesAtomTypes
157    
158 tim 412 begin ChargeAtomTypes
159 chrisfen 550 // Name charge
160     O_TIP3P -0.834
161     O_SPCE -0.8476
162     O_SPC -0.82
163     H_TIP3P 0.417
164     H_TIP4P 0.520
165 chrisfen 1007 H_TIP4P-Ew 0.52422
166 chrisfen 550 H_TIP5P 0.241
167     H_SPCE 0.4238
168     H_SPC 0.42
169     EP_TIP4P -1.040
170     EP_TIP4P-Ew -1.04844
171     EP_TIP5P -0.241
172     Cl -1.0
173 chrisfen 593 Cl- -1.0
174     Na+ 1.0
175 chrisfen 697 Pchg+ 0.5
176     Pchg- -1.0
177 chrisfen 1007 EP_TRED 1.041
178     TRED -1.041
179 tim 412 end ChargeAtomTypes
180    
181     begin MultipoleAtomTypes
182 gezelter 1390 // OpenMD currently only supports charge-charge, charge-dipole,
183 gezelter 433 // dipole-dipole, and charge-quadrupole interactions.
184     // Dipoles may be either traditional point-dipoles or split-dipoles.
185     // possible formats for a multipolar atom type are:
186     //
187     // Point-dipoles:
188 tim 418 // name d phi theta psi dipole_moment
189 gezelter 433 //
190     // Split-dipoles:
191 tim 418 // name s phi theta psi dipole_moment splitdipole_distance
192 gezelter 433 //
193     // Point-Quadrupoles:
194 tim 418 // name q phi theta psi Qxx Qyy Qzz
195 gezelter 433 //
196     // Atoms with both dipole and quadrupole moments:
197 tim 418 // name dq phi theta psi dipole_moment Qxx Qyy Qzz
198 gezelter 433 //
199     // Atoms with both split dipoles and quadrupole moments:
200 tim 418 // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
201 tim 412 //
202 gezelter 433 // Euler angles are given in zxz convention in units of degrees.
203     //
204     // Charges are given in units of electrons.
205     //
206     // Dipoles are given in units of Debyes.
207     //
208     // Split dipole distances are given in units of Angstroms.
209     //
210     // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
211     // esu centi-barn)
212     //
213 chrisfen 1007 H_DIP3P d 0.0 0.0 0.0 1.91
214     DIP d 0.0 0.0 0.0 1.91
215     SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08
216     SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08
217     SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
218     SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
219     TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08
220     //TRED q 0.0 0.0 0.0 -1.682 1.762 -0.08
221     PDIP d 0.0 0.0 0.0 9.6064
222     GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281
223 gezelter 983 GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.168
224 tim 414 //HDP s 0.0 0.0 0.0 20.6 4.63
225 tim 412 end MultipoleAtomTypes
226 tim 243
227     begin StickyAtomTypes
228 chrisfen 1007 //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
229 tim 243 SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
230     SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
231     SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0
232     SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0
233 chrisfen 1007 TRED 0.07715 4.22 4.22 2.40 4.00 2.40 4.0
234 tim 243 end StickyAtomTypes
235    
236 chrisfen 532 begin StickyPowerAtomTypes
237 chrisfen 1007 //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
238     TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25
239 chrisfen 532 end StickyPowerAtomTypes
240 tim 243
241     begin BondTypes
242    
243     //Atom1 Atom2 Fixed
244     //V_Fixed = 0
245    
246 chrisfen 1007 //Atom1 Atom2 Harmonic b0 Kb (kcal/mol)
247 tim 243 //V_Harmonic = 0.5*Kb(b- bo)^2
248     //Harmonic Examples
249     HEAD CH3 Harmonic 2.75 260
250     HEAD CH2 Harmonic 2.75 260
251     HEAD CH Harmonic 2.75 260
252     HEAD TB1 Harmonic 2.76 260
253     HEAD TB2 Harmonic 3.20 260
254     HEAD TB3 Harmonic 3.63 260
255 chrisfen 1007 CH3 CH3 Harmonic 1.526 260
256     CH3 CH2 Harmonic 1.526 260
257     CH3 CH Harmonic 1.526 260
258     CH2 CH2 Harmonic 1.526 260
259     CH2 CH Harmonic 1.526 260
260     CH CH Harmonic 1.526 260
261     TB1 TB1 Harmonic 1.526 260
262     TB2 TB2 Harmonic 2.34 260
263     TB3 TB3 Harmonic 3.12 260
264     TB1 TE1 Harmonic 1.526 260
265     TB2 TE2 Harmonic 2.34 260
266     TB3 TE3 Harmonic 3.12 260
267 tim 243
268     //Atom1 Atom2 Cubic b0 K3 K2 K1 K0
269     //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
270    
271    
272     //Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0
273     //V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
274    
275    
276     //Atom1 Atom2 Polynomial b0 i Ki [j Kj]
277     //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ...
278    
279    
280     end BondTypes
281    
282     begin BendTypes
283    
284     //Harmonic
285     //Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta
286     //V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2
287     //Ktheta: kcal/mole/rad**2
288     //Theta0: degrees
289     //Harmonic examples
290     //
291     HEAD CH2 HEAD Harmonic 114.0 117.68
292     HEAD CH2 CH3 Harmonic 114.0 117.68
293     HEAD CH2 CH2 Harmonic 114.0 117.68
294     HEAD TB1 TB1 Harmonic 114.0 117.68
295     HEAD TB2 TB2 Harmonic 114.0 117.68
296     HEAD TB3 TB3 Harmonic 114.0 117.68
297     HEAD CH2 CH Harmonic 114.0 117.68
298     HEAD CH CH3 Harmonic 112.0 117.68
299     HEAD CH CH2 Harmonic 112.0 117.68
300     HEAD CH CH Harmonic 112.0 117.68
301     CH3 CH2 CH3 Harmonic 114.0 117.68
302     CH3 CH2 CH2 Harmonic 114.0 117.68
303     CH3 CH2 CH Harmonic 114.0 117.68
304     CH3 CH CH3 Harmonic 112.0 117.68
305     CH3 CH CH2 Harmonic 112.0 117.68
306     CH3 CH CH Harmonic 112.0 117.68
307     CH2 CH2 CH2 Harmonic 114.0 117.68
308     CH2 CH2 CH Harmonic 114.0 117.68
309     CH2 CH CH2 Harmonic 112.0 117.68
310     CH2 CH CH Harmonic 112.0 117.68
311     CH CH2 CH Harmonic 114.0 117.68
312     CH CH CH Harmonic 112.0 117.68
313     TB1 TB1 TB1 Harmonic 114.0 117.68
314     TB2 TB2 TB2 Harmonic 114.0 117.68
315     TB3 TB3 TB3 Harmonic 114.0 117.68
316     TE1 TB1 TB1 Harmonic 114.0 117.68
317     TE2 TB2 TB2 Harmonic 114.0 117.68
318     TE3 TB3 TB3 Harmonic 114.0 117.68
319    
320     //GhostBend
321     //Atom1 Atom2 GHOST GhostBend Theta0 Ktheta
322     //Atom2 must be directional atom
323     //Ghost examples
324     CH2 HEAD GHOST GhostBend 129.783 0.00354
325     CH2 HEAD GHOST GhostBend 90.0 117.68
326     TB1 HEAD GHOST GhostBend 90.0 117.68
327     TB2 HEAD GHOST GhostBend 90.0 117.68
328     TB3 HEAD GHOST GhostBend 90.0 117.68
329    
330     //UreyBradley
331     //Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub
332     //V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
333     //Ktheta: kcal/mole/rad**2
334     //Theta0: degrees
335     //Kub: kcal/mole/A**2
336     //S0: A
337    
338     //Cubic
339     //Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0
340     //V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
341    
342     //Quartic
343     //Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0
344     //V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
345    
346     //Polynomial
347     //Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj]
348     //V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
349    
350     end BendTypes
351    
352     begin TorsionTypes
353    
354     //Cubic
355     //Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol )
356     //V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
357     //Cubic Examples
358     HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586
359     HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
360     HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
361     HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
362     HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
363     HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
364     HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
365     HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
366     HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
367     HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
368     HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
369     HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
370     HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
371     HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
372     HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
373     HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
374     HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
375     HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
376     CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
377     CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
378     CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
379     CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
380     CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
381     CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
382     CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
383     CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
384     CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
385     CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
386     CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
387     CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
388     CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
389     CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
390     CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
391     CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
392     CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
393     CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
394     CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
395     CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
396     CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
397     TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
398     TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
399     TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
400     TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
401     TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
402     TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
403    
404     //Charmm
405     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
406     //V_Charmm = Kchi(1 + cos(n(chi) - delta))
407     //Kchi: kcal/mole
408     //n: multiplicity
409     //delta: degrees
410     //in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form
411    
412     //Quartic
413     //Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol )
414     //V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
415    
416     //Polynomial
417     //Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj]
418     //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j
419    
420     end TorsionTypes
421    
422