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root/group/trunk/OOPSE-4/forceFields/DUFF2.frc
Revision: 2787
Committed: Mon Jun 5 18:24:45 2006 UTC (18 years, 1 month ago) by gezelter
File size: 12181 byte(s)
Log Message: 
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).

Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).

File Contents

# User Rev Content
1 tim 1921 // This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF)
2     //
3     // The sections are divided into AtomTypes
4     //
5 gezelter 2787 // many parameters (but not all) are derived from the TRAPPE force field
6 tim 1921 // of Siepmann's group.
7 gezelter 2787
8     begin Options
9     Name = "DUFF"
10     GayBerneMu = 2.0
11     GayBerneNu = 1.0
12     end Options
13    
14 tim 1921 begin AtomTypes
15     //Name mass (amu)
16     CH4 16.05
17     CH3 15.04
18     CH2 14.03
19 gezelter 2333 CH 13.02
20 gezelter 2359 DIP 9.00764
21 tim 1921 SSD 18.0153
22     SSD1 18.0153
23     SSD_E 18.0153
24     SSD_RF 18.0153
25 chrisfen 2229 TAP 18.0153
26 gezelter 2359 O_DIP3P 15.9994
27 tim 1921 O_TIP3P 15.9994
28     O_TIP4P 15.9994
29 chrisfen 2247 O_TIP4P-Ew 15.9994
30 tim 1921 O_TIP5P 15.9994
31 gezelter 2787 O_TIP5P-E 15.9994
32 tim 1921 O_SPCE 15.9994
33     O_SPC 15.9994
34 gezelter 2359 H_DIP3P 1.0079
35 tim 1921 H_TIP3P 1.0079
36     H_TIP4P 1.0079
37 chrisfen 2247 H_TIP4P-Ew 1.0079
38 tim 1921 H_TIP5P 1.0079
39     H_SPCE 1.0079
40     H_SPC 1.0079
41     EP_TIP4P 0.0
42 chrisfen 2247 EP_TIP4P-Ew 0.0
43 tim 1921 EP_TIP5P 0.0
44     HEAD 196
45     TB1 14.03
46     TE1 15.04
47     TB2 21.05
48     TE2 22.56
49     TB3 28.06
50     TE3 30.08
51     H 1.00794
52 kdaily 2226 He 4.002602
53 tim 1921 C 12.0107
54     N 14.00674
55     O 15.9994
56     F 18.9984032
57     Ne 20.1797
58     S 32.066
59     Cl 35.4527
60 chrisfen 2292 Cl- 35.4527
61     Na+ 22.98977
62 tim 1921 Ar 39.948
63     Br 79.904
64 kdaily 2226 Kr 83.80
65     U 1.00
66 gezelter 2383 GBPaper 48.0428
67 gezelter 2787 GBlinear 48.0428
68     GBC6H6 78.11184
69     GBCH3OH 32.04186
70     GBH2O 18.0153
71 chrisfen 2396 Pchg+ 5.000
72     Pchg- 5.000
73     PDIP 10.000
74 chrisfen 2585 DPD 72.06112
75 tim 1921 end AtomTypes
76    
77     begin DirectionalAtomTypes
78     //Name I_xx I_yy I_zz (All moments in (amu*Ang^2)
79 gezelter 2359 H_DIP3P 0 0 0
80     DIP 0.8202 0.8202 0
81 tim 1921 SSD 1.7696 0.6145 1.1550
82     SSD1 1.7696 0.6145 1.1550
83     SSD_E 1.7696 0.6145 1.1550
84     SSD_RF 1.7696 0.6145 1.1550
85 chrisfen 2229 TAP 1.7696 0.6145 1.1550
86 tim 1921 HEAD 1125 1125 250
87 gezelter 2383 GBPaper 86.477 86.477 0
88 gezelter 2787 GBlinear 86.477 86.477 0
89     GBC6H6 88.781 88.781 177.561
90     GBCH3OH 4.056 20.258 20.999
91     GBH2O 1.777 0.581 1.196
92 chrisfen 2396 PDIP 10.0 10.0 0
93 tim 1921 end DirectionalAtomTypes
94 kdaily 2226
95     begin GayBerneAtomTypes
96 gezelter 2787 //Name d l eps eps_ratio dw
97     GBPaper 3.35 10.05 0.774729 0.2 1.0
98     GBlinear 2.8104 9.993 0.774729 0.150814 1.0
99     GBC6H6 4.65 2.03 0.540 3.67 0.6
100     GBCH3OH 2.55 3.18 0.542 1.03 1.0
101 kdaily 2226 end GayBerneAtomTypes
102    
103 tim 1921 begin LennardJonesAtomTypes
104 gezelter 2787 //Name epsilon sigma
105 gezelter 2333 DIP 0.038025 3.12
106 chrisfen 2247 SSD 0.152 3.051
107     SSD1 0.152 3.016
108     SSD_E 0.152 3.035
109     SSD_RF 0.152 3.019
110     TAP 0.152 2.9
111 gezelter 2359 O_DIP3P 0.1521 3.15061
112 chrisfen 2247 O_TIP3P 0.1521 3.15061
113     O_TIP4P 0.1550 3.15365
114     O_TIP4P-Ew 0.16275 3.16435
115     O_TIP5P 0.16 3.12
116 gezelter 2787 O_TIP5P-E 0.178 3.097
117 chrisfen 2247 O_SPCE 0.15532 3.16549
118     O_SPC 0.15532 3.16549
119     CH4 0.279 3.73
120     CH3 0.185 3.75
121     CH2 0.0866 3.95
122     CH 0.0189 4.68
123     HEAD 0.185 0.75
124     TB1 0.0866 4.0
125     TE1 0.185 4.0
126     TB2 0.25 6.0
127     TE2 0.5 6.0
128     TB3 0.5 8.0
129     TE3 0.75 8.0
130     H 0.017090056482 2.81
131     He 0.020269601874 2.28
132     C 0.101745452544 3.35
133     N 0.074123151951 3.31
134     O 0.122412497592 2.95
135     F 0.104924997936 2.83
136     Ne 0.09339914589 2.72
137     S 0.36366050421 3.52
138     Cl 0.344781953445 3.35
139 chrisfen 2292 Cl- 0.100 4.445
140     Na+ 0.118 2.579
141 chrisfen 2247 Ar 0.238068461226 3.41
142     Br 0.511111921764 3.54
143     Kr 0.32590340268 3.83
144     U 1.0 1.0
145 chrisfen 2396 Pchg+ 0.1 3.0
146     Pchg- 0.1 3.0
147     PDIP 0.15 5.0
148 chrisfen 2585 DPD 1.194 4.70
149 gezelter 2787 GBH2O 0.2 2.35
150 tim 1921 end LennardJonesAtomTypes
151    
152 tim 2096 begin ChargeAtomTypes
153 chrisfen 2247 // Name charge
154     O_TIP3P -0.834
155     O_SPCE -0.8476
156     O_SPC -0.82
157     H_TIP3P 0.417
158     H_TIP4P 0.520
159     H_TIP4P-Ew 0.52422
160     H_TIP5P 0.241
161     H_SPCE 0.4238
162     H_SPC 0.42
163     EP_TIP4P -1.040
164     EP_TIP4P-Ew -1.04844
165     EP_TIP5P -0.241
166     Cl -1.0
167 chrisfen 2292 Cl- -1.0
168     Na+ 1.0
169 chrisfen 2396 Pchg+ 0.5
170     Pchg- -1.0
171 tim 2096 end ChargeAtomTypes
172    
173     begin MultipoleAtomTypes
174 gezelter 2117 // OOPSE currently only supports charge-charge, charge-dipole,
175     // dipole-dipole, and charge-quadrupole interactions.
176     // Dipoles may be either traditional point-dipoles or split-dipoles.
177     // possible formats for a multipolar atom type are:
178     //
179     // Point-dipoles:
180 tim 2102 // name d phi theta psi dipole_moment
181 gezelter 2117 //
182     // Split-dipoles:
183 tim 2102 // name s phi theta psi dipole_moment splitdipole_distance
184 gezelter 2117 //
185     // Point-Quadrupoles:
186 tim 2102 // name q phi theta psi Qxx Qyy Qzz
187 gezelter 2117 //
188     // Atoms with both dipole and quadrupole moments:
189 tim 2102 // name dq phi theta psi dipole_moment Qxx Qyy Qzz
190 gezelter 2117 //
191     // Atoms with both split dipoles and quadrupole moments:
192 tim 2102 // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
193 tim 2096 //
194 gezelter 2117 // Euler angles are given in zxz convention in units of degrees.
195     //
196     // Charges are given in units of electrons.
197     //
198     // Dipoles are given in units of Debyes.
199     //
200     // Split dipole distances are given in units of Angstroms.
201     //
202     // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
203     // esu centi-barn)
204     //
205 gezelter 2359 H_DIP3P d 0.0 0.0 0.0 1.91
206 gezelter 2333 DIP d 0.0 0.0 0.0 1.91
207 gezelter 2117 SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08
208     SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08
209     SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
210     SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
211 chrisfen 2247 TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08
212 chrisfen 2396 PDIP d 0.0 0.0 0.0 9.6064
213 gezelter 2787 GBH2O dq 0.0 0.0 0.0 1.772 -2.165 2.446 -0.281
214     GBC6H6 q 0.0 0.0 0.0 4.584 4.584 -9.169
215 tim 2098 //HDP s 0.0 0.0 0.0 20.6 4.63
216 tim 2096 end MultipoleAtomTypes
217 tim 1921
218     begin StickyAtomTypes
219     //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
220     SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
221     SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
222     SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0
223     SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0
224     end StickyAtomTypes
225    
226 chrisfen 2229 begin StickyPowerAtomTypes
227     //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
228 chrisfen 2247 TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25
229 chrisfen 2229 end StickyPowerAtomTypes
230 tim 1921
231     begin BondTypes
232    
233     //Atom1 Atom2 Fixed
234     //V_Fixed = 0
235    
236     //Atom1 Atom2 Harmonic b0 Kb (kcal/mol)
237     //V_Harmonic = 0.5*Kb(b- bo)^2
238     //Harmonic Examples
239     HEAD CH3 Harmonic 2.75 260
240     HEAD CH2 Harmonic 2.75 260
241     HEAD CH Harmonic 2.75 260
242     HEAD TB1 Harmonic 2.76 260
243     HEAD TB2 Harmonic 3.20 260
244     HEAD TB3 Harmonic 3.63 260
245     CH3 CH3 Harmonic 1.526 260
246     CH3 CH2 Harmonic 1.526 260
247     CH3 CH Harmonic 1.526 260
248     CH2 CH2 Harmonic 1.526 260
249     CH2 CH Harmonic 1.526 260
250     CH CH Harmonic 1.526 260
251     TB1 TB1 Harmonic 1.526 260
252     TB2 TB2 Harmonic 2.34 260
253     TB3 TB3 Harmonic 3.12 260
254     TB1 TE1 Harmonic 1.526 260
255     TB2 TE2 Harmonic 2.34 260
256     TB3 TE3 Harmonic 3.12 260
257    
258     //Atom1 Atom2 Cubic b0 K3 K2 K1 K0
259     //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
260    
261    
262     //Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0
263     //V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
264    
265    
266     //Atom1 Atom2 Polynomial b0 i Ki [j Kj]
267     //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ...
268    
269    
270     end BondTypes
271    
272     begin BendTypes
273    
274     //Harmonic
275     //Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta
276     //V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2
277     //Ktheta: kcal/mole/rad**2
278     //Theta0: degrees
279     //Harmonic examples
280     //
281     HEAD CH2 HEAD Harmonic 114.0 117.68
282     HEAD CH2 CH3 Harmonic 114.0 117.68
283     HEAD CH2 CH2 Harmonic 114.0 117.68
284     HEAD TB1 TB1 Harmonic 114.0 117.68
285     HEAD TB2 TB2 Harmonic 114.0 117.68
286     HEAD TB3 TB3 Harmonic 114.0 117.68
287     HEAD CH2 CH Harmonic 114.0 117.68
288     HEAD CH CH3 Harmonic 112.0 117.68
289     HEAD CH CH2 Harmonic 112.0 117.68
290     HEAD CH CH Harmonic 112.0 117.68
291     CH3 CH2 CH3 Harmonic 114.0 117.68
292     CH3 CH2 CH2 Harmonic 114.0 117.68
293     CH3 CH2 CH Harmonic 114.0 117.68
294     CH3 CH CH3 Harmonic 112.0 117.68
295     CH3 CH CH2 Harmonic 112.0 117.68
296     CH3 CH CH Harmonic 112.0 117.68
297     CH2 CH2 CH2 Harmonic 114.0 117.68
298     CH2 CH2 CH Harmonic 114.0 117.68
299     CH2 CH CH2 Harmonic 112.0 117.68
300     CH2 CH CH Harmonic 112.0 117.68
301     CH CH2 CH Harmonic 114.0 117.68
302     CH CH CH Harmonic 112.0 117.68
303     TB1 TB1 TB1 Harmonic 114.0 117.68
304     TB2 TB2 TB2 Harmonic 114.0 117.68
305     TB3 TB3 TB3 Harmonic 114.0 117.68
306     TE1 TB1 TB1 Harmonic 114.0 117.68
307     TE2 TB2 TB2 Harmonic 114.0 117.68
308     TE3 TB3 TB3 Harmonic 114.0 117.68
309    
310     //GhostBend
311     //Atom1 Atom2 GHOST GhostBend Theta0 Ktheta
312     //Atom2 must be directional atom
313     //Ghost examples
314     CH2 HEAD GHOST GhostBend 129.783 0.00354
315     CH2 HEAD GHOST GhostBend 90.0 117.68
316     TB1 HEAD GHOST GhostBend 90.0 117.68
317     TB2 HEAD GHOST GhostBend 90.0 117.68
318     TB3 HEAD GHOST GhostBend 90.0 117.68
319    
320     //UreyBradley
321     //Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub
322     //V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
323     //Ktheta: kcal/mole/rad**2
324     //Theta0: degrees
325     //Kub: kcal/mole/A**2
326     //S0: A
327    
328     //Cubic
329     //Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0
330     //V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
331    
332     //Quartic
333     //Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0
334     //V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
335    
336     //Polynomial
337     //Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj]
338     //V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
339    
340     end BendTypes
341    
342     begin TorsionTypes
343    
344     //Cubic
345     //Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol )
346     //V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
347     //Cubic Examples
348     HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586
349     HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
350     HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
351     HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
352     HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
353     HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
354     HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
355     HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
356     HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
357     HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
358     HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
359     HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
360     HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
361     HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
362     HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
363     HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
364     HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
365     HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
366     CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
367     CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
368     CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
369     CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
370     CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
371     CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
372     CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
373     CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
374     CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
375     CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
376     CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
377     CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
378     CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
379     CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
380     CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
381     CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
382     CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
383     CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
384     CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
385     CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
386     CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
387     TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
388     TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
389     TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
390     TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
391     TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
392     TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
393    
394     //Charmm
395     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
396     //V_Charmm = Kchi(1 + cos(n(chi) - delta))
397     //Kchi: kcal/mole
398     //n: multiplicity
399     //delta: degrees
400     //in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form
401    
402     //Quartic
403     //Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol )
404     //V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
405    
406     //Polynomial
407     //Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj]
408     //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j
409    
410     end TorsionTypes
411    
412