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root/group/trunk/OOPSE-2.0/forceFields/DUFF2.frc
Revision: 2216
Committed: Fri Apr 29 16:26:27 2005 UTC (19 years, 2 months ago) by chrisfen
File size: 10628 byte(s)
Log Message:
Added TIP4P-Ew

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     //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     O_TIP3P 15.9994
18     O_TIP4P 15.9994
19 chrisfen 2216 O_TIP4P-Ew 15.9994
20 tim 1921 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 chrisfen 2216 H_TIP4P-Ew 1.0079
26 tim 1921 H_TIP5P 1.0079
27     H_SPCE 1.0079
28     H_SPC 1.0079
29     EP_TIP4P 0.0
30 chrisfen 2216 EP_TIP4P-Ew 0.0
31 tim 1921 EP_TIP5P 0.0
32     HEAD 196
33     TB1 14.03
34     TE1 15.04
35     TB2 21.05
36     TE2 22.56
37     TB3 28.06
38     TE3 30.08
39     H 1.00794
40     He 4.002602
41     C 12.0107
42     N 14.00674
43     O 15.9994
44     F 18.9984032
45     Ne 20.1797
46     S 32.066
47     Cl 35.4527
48     Ar 39.948
49     Br 79.904
50 chrisfen 2151 Kr 83.80
51     Cl- 35.4527
52     Na+ 22.9898
53 tim 1921 end AtomTypes
54    
55     begin DirectionalAtomTypes
56     //Name I_xx I_yy I_zz (All moments in (amu*Ang^2)
57     SSD 1.7696 0.6145 1.1550
58     SSD1 1.7696 0.6145 1.1550
59     SSD_E 1.7696 0.6145 1.1550
60     SSD_RF 1.7696 0.6145 1.1550
61     HEAD 1125 1125 250
62     end DirectionalAtomTypes
63    
64     begin LennardJonesAtomTypes
65 chrisfen 2216 //Name epsilon sigma
66     SSD 0.152 3.051
67     SSD1 0.152 3.016
68     SSD_E 0.152 3.035
69     SSD_RF 0.152 3.019
70     O_TIP3P 0.1521 3.15061
71     O_TIP4P 0.1550 3.15365
72     O_TIP4P-Ew 0.16275 3.16435
73     O_TIP5P 0.16 3.12
74     O_SPCE 0.15532 3.16549
75     O_SPC 0.15532 3.16549
76     CH4 0.279 3.73
77     CH3 0.185 3.75
78     CH2 0.0866 3.95
79     CH 0.0189 4.68
80     HEAD 0.185 0.75
81     TB1 0.0866 4.0
82     TE1 0.185 4.0
83     TB2 0.25 6.0
84     TE2 0.5 6.0
85     TB3 0.5 8.0
86     TE3 0.75 8.0
87     H 0.017090056482 2.81
88     He 0.020269601874 2.28
89     C 0.101745452544 3.35
90     N 0.074123151951 3.31
91     O 0.122412497592 2.95
92     F 0.104924997936 2.83
93     Ne 0.09339914589 2.72
94     S 0.36366050421 3.52
95     Cl 0.344781953445 3.35
96     Ar 0.238068461226 3.41
97     Br 0.511111921764 3.54
98     Kr 0.32590340268 3.83
99     Cl- 0.100 4.445
100     Na+ 0.118 2.579
101 tim 1921 end LennardJonesAtomTypes
102    
103 tim 2096 begin ChargeAtomTypes
104     // Name charge
105 chrisfen 2216 O_TIP3P -0.834
106     O_SPCE -0.8476
107     O_SPC -0.82
108     H_TIP3P 0.417
109     H_TIP4P 0.520
110     H_TIP4P-Ew 0.52422
111     H_TIP5P 0.241
112     H_SPCE 0.4238
113     H_SPC 0.42
114     EP_TIP4P -1.040
115     EP_TIP4P-Ew -1.04844
116     EP_TIP5P -0.241
117     Cl- -1.0
118     Na+ 1.0
119 tim 2096 end ChargeAtomTypes
120    
121     begin MultipoleAtomTypes
122 gezelter 2117 // OOPSE currently only supports charge-charge, charge-dipole,
123     // dipole-dipole, and charge-quadrupole interactions.
124     // Dipoles may be either traditional point-dipoles or split-dipoles.
125     // possible formats for a multipolar atom type are:
126     //
127     // Point-dipoles:
128 tim 2102 // name d phi theta psi dipole_moment
129 gezelter 2117 //
130     // Split-dipoles:
131 tim 2102 // name s phi theta psi dipole_moment splitdipole_distance
132 gezelter 2117 //
133     // Point-Quadrupoles:
134 tim 2102 // name q phi theta psi Qxx Qyy Qzz
135 gezelter 2117 //
136     // Atoms with both dipole and quadrupole moments:
137 tim 2102 // name dq phi theta psi dipole_moment Qxx Qyy Qzz
138 gezelter 2117 //
139     // Atoms with both split dipoles and quadrupole moments:
140 tim 2102 // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
141 tim 2096 //
142 gezelter 2117 // Euler angles are given in zxz convention in units of degrees.
143     //
144     // Charges are given in units of electrons.
145     //
146     // Dipoles are given in units of Debyes.
147     //
148     // Split dipole distances are given in units of Angstroms.
149     //
150     // Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an
151     // esu centi-barn)
152     //
153     SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08
154     SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08
155     SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
156     SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08
157 tim 2098 //HDP s 0.0 0.0 0.0 20.6 4.63
158 tim 2096 end MultipoleAtomTypes
159 tim 1921
160     begin StickyAtomTypes
161     //name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup
162     SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
163     SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35
164     SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0
165     SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0
166     end StickyAtomTypes
167    
168    
169     begin BondTypes
170    
171     //Atom1 Atom2 Fixed
172     //V_Fixed = 0
173    
174     //Atom1 Atom2 Harmonic b0 Kb (kcal/mol)
175     //V_Harmonic = 0.5*Kb(b- bo)^2
176     //Harmonic Examples
177     HEAD CH3 Harmonic 2.75 260
178     HEAD CH2 Harmonic 2.75 260
179     HEAD CH Harmonic 2.75 260
180     HEAD TB1 Harmonic 2.76 260
181     HEAD TB2 Harmonic 3.20 260
182     HEAD TB3 Harmonic 3.63 260
183     CH3 CH3 Harmonic 1.526 260
184     CH3 CH2 Harmonic 1.526 260
185     CH3 CH Harmonic 1.526 260
186     CH2 CH2 Harmonic 1.526 260
187     CH2 CH Harmonic 1.526 260
188     CH CH Harmonic 1.526 260
189     TB1 TB1 Harmonic 1.526 260
190     TB2 TB2 Harmonic 2.34 260
191     TB3 TB3 Harmonic 3.12 260
192     TB1 TE1 Harmonic 1.526 260
193     TB2 TE2 Harmonic 2.34 260
194     TB3 TE3 Harmonic 3.12 260
195    
196     //Atom1 Atom2 Cubic b0 K3 K2 K1 K0
197     //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
198    
199    
200     //Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0
201     //V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
202    
203    
204     //Atom1 Atom2 Polynomial b0 i Ki [j Kj]
205     //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ...
206    
207    
208     end BondTypes
209    
210     begin BendTypes
211    
212     //Harmonic
213     //Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta
214     //V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2
215     //Ktheta: kcal/mole/rad**2
216     //Theta0: degrees
217     //Harmonic examples
218     //
219     HEAD CH2 HEAD Harmonic 114.0 117.68
220     HEAD CH2 CH3 Harmonic 114.0 117.68
221     HEAD CH2 CH2 Harmonic 114.0 117.68
222     HEAD TB1 TB1 Harmonic 114.0 117.68
223     HEAD TB2 TB2 Harmonic 114.0 117.68
224     HEAD TB3 TB3 Harmonic 114.0 117.68
225     HEAD CH2 CH Harmonic 114.0 117.68
226     HEAD CH CH3 Harmonic 112.0 117.68
227     HEAD CH CH2 Harmonic 112.0 117.68
228     HEAD CH CH Harmonic 112.0 117.68
229     CH3 CH2 CH3 Harmonic 114.0 117.68
230     CH3 CH2 CH2 Harmonic 114.0 117.68
231     CH3 CH2 CH Harmonic 114.0 117.68
232     CH3 CH CH3 Harmonic 112.0 117.68
233     CH3 CH CH2 Harmonic 112.0 117.68
234     CH3 CH CH Harmonic 112.0 117.68
235     CH2 CH2 CH2 Harmonic 114.0 117.68
236     CH2 CH2 CH Harmonic 114.0 117.68
237     CH2 CH CH2 Harmonic 112.0 117.68
238     CH2 CH CH Harmonic 112.0 117.68
239     CH CH2 CH Harmonic 114.0 117.68
240     CH CH CH Harmonic 112.0 117.68
241     TB1 TB1 TB1 Harmonic 114.0 117.68
242     TB2 TB2 TB2 Harmonic 114.0 117.68
243     TB3 TB3 TB3 Harmonic 114.0 117.68
244     TE1 TB1 TB1 Harmonic 114.0 117.68
245     TE2 TB2 TB2 Harmonic 114.0 117.68
246     TE3 TB3 TB3 Harmonic 114.0 117.68
247    
248     //GhostBend
249     //Atom1 Atom2 GHOST GhostBend Theta0 Ktheta
250     //Atom2 must be directional atom
251     //Ghost examples
252     CH2 HEAD GHOST GhostBend 129.783 0.00354
253     CH2 HEAD GHOST GhostBend 90.0 117.68
254     TB1 HEAD GHOST GhostBend 90.0 117.68
255     TB2 HEAD GHOST GhostBend 90.0 117.68
256     TB3 HEAD GHOST GhostBend 90.0 117.68
257    
258     //UreyBradley
259     //Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub
260     //V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
261     //Ktheta: kcal/mole/rad**2
262     //Theta0: degrees
263     //Kub: kcal/mole/A**2
264     //S0: A
265    
266     //Cubic
267     //Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0
268     //V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
269    
270     //Quartic
271     //Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0
272     //V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
273    
274     //Polynomial
275     //Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj]
276     //V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
277    
278     end BendTypes
279    
280     begin TorsionTypes
281    
282     //Cubic
283     //Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol )
284     //V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
285     //Cubic Examples
286     HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586
287     HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
288     HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
289     HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
290     HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
291     HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
292     HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
293     HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
294     HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
295     HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
296     HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
297     HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
298     HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
299     HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
300     HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
301     HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
302     HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
303     HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
304     CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
305     CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
306     CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
307     CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
308     CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
309     CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
310     CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
311     CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
312     CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
313     CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
314     CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
315     CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
316     CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
317     CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
318     CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
319     CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
320     CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
321     CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
322     CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
323     CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
324     CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
325     TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
326     TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
327     TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
328     TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
329     TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
330     TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
331    
332     //Charmm
333     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
334     //V_Charmm = Kchi(1 + cos(n(chi) - delta))
335     //Kchi: kcal/mole
336     //n: multiplicity
337     //delta: degrees
338     //in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form
339    
340     //Quartic
341     //Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol )
342     //V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
343    
344     //Polynomial
345     //Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj]
346     //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j
347    
348     end TorsionTypes
349    
350