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root/OpenMD/trunk/forceFields/newDUFF.frc
Revision: 236
Committed: Tue Dec 7 01:33:42 2004 UTC (20 years, 9 months ago) by tim
File size: 8113 byte(s)
Log Message: 
change the force constant of bonds

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 232 HEAD 196
18     TB1 14.03
19     TE1 15.04
20     TB2 21.05
21     TE2 22.56
22     TB3 28.06
23     TE3 30.08
24     H 1.00794
25     He 4.002602
26     C 12.0107
27     N 14.00674
28     O 15.9994
29     F 18.9984032
30     Ne 20.1797
31     S 32.066
32     Cl 35.4527
33     Ar 39.948
34     Br 79.904
35     Kr 83.80
36     end AtomTypes
37 tim 219
38 tim 232 begin DirectionalAtomTypes
39     //Name I_xx I_yy I_zz (All moments in (amu*Ang^2)
40     SSD 1.7696 0.6145 1.1550
41     SSD1 1.7696 0.6145 1.1550
42     SSD_E 1.7696 0.6145 1.1550
43     SSD_RF 1.7696 0.6145 1.1550
44     HEAD 1125 1125 250
45     end DirectionalAtomTypes
46    
47     begin LennardJonesAtomTypes
48     //Name epsilon sigma
49     CH4 0.279 3.73
50     CH3 0.185 3.75
51     CH2 0.0866 3.95
52     CH 0.0189 4.68
53     SSD 0.152 3.035
54     HEAD 0.185 .75
55     TB1 0.0866 4.0
56     TE1 0.185 4.0
57     TB2 0.25 6.0
58     TE2 0.5 6.0
59     TB3 0.5 8.0
60     TE3 0.75 8.0
61     H 0.017090056482 2.81
62     He 0.020269601874 2.28
63     C 0.101745452544 3.35
64     N 0.074123151951 3.31
65     O 0.122412497592 2.95
66     F 0.104924997936 2.83
67     Ne 0.09339914589 2.72
68     S 0.36366050421 3.52
69     Cl 0.344781953445 3.35
70     Ar 0.238068461226 3.41
71     Br 0.511111921764 3.54
72     Kr 0.32590340268 3.83
73     end LennardJonesAtomTypes
74 tim 219
75 tim 233 begin ElectrostaticAtomTypes
76     end ElectrostaticAtomTypes
77 tim 219
78 tim 232 begin StickyAtomTypes
79     end StickyAtomTypes
80 tim 219
81    
82     begin BondTypes
83    
84 tim 232 //Atom1 Atom2 Fixed
85     //V_Fixed = 0
86 tim 219
87 tim 232 //Atom1 Atom2 Harmonic b0 Kb (kcal/mol)
88 tim 236 //V_Harmonic = 0.5*Kb(b- bo)^2
89 tim 232 //Harmonic Examples
90     HEAD CH3 Harmonic 2.75 260
91     HEAD CH2 Harmonic 2.75 260
92     HEAD CH Harmonic 2.75 260
93     HEAD TB1 Harmonic 2.76 260
94     HEAD TB2 Harmonic 3.20 260
95     HEAD TB3 Harmonic 3.63 260
96     CH3 CH3 Harmonic 1.526 260
97     CH3 CH2 Harmonic 1.526 260
98     CH3 CH Harmonic 1.526 260
99     CH2 CH2 Harmonic 1.526 260
100     CH2 CH Harmonic 1.526 260
101     CH CH Harmonic 1.526 260
102     TB1 TB1 Harmonic 1.526 260
103     TB2 TB2 Harmonic 2.34 260
104     TB3 TB3 Harmonic 3.12 260
105     TB1 TE1 Harmonic 1.526 260
106     TB2 TE2 Harmonic 2.34 260
107     TB3 TE3 Harmonic 3.12 260
108 tim 219
109 tim 232 //Atom1 Atom2 Cubic b0 K3 K2 K1 K0
110     //V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
111 tim 219
112    
113 tim 232 //Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0
114     //V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0
115 tim 219
116    
117 tim 232 //Atom1 Atom2 Polynomial b0 i Ki [j Kj]
118     //V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ...
119 tim 219
120    
121 tim 234 end BondTypes
122 tim 219
123     begin BendTypes
124    
125 tim 232 //Harmonic
126 tim 235 //Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta
127 tim 236 //V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2
128 tim 219 //Ktheta: kcal/mole/rad**2
129     //Theta0: degrees
130 tim 232 //Harmonic examples
131 tim 236 //
132     HEAD CH2 HEAD Harmonic 114.0 117.68
133     HEAD CH2 CH3 Harmonic 114.0 117.68
134     HEAD CH2 CH2 Harmonic 114.0 117.68
135     HEAD TB1 TB1 Harmonic 114.0 117.68
136     HEAD TB2 TB2 Harmonic 114.0 117.68
137     HEAD TB3 TB3 Harmonic 114.0 117.68
138     HEAD CH2 CH Harmonic 114.0 117.68
139     HEAD CH CH3 Harmonic 112.0 117.68
140     HEAD CH CH2 Harmonic 112.0 117.68
141     HEAD CH CH Harmonic 112.0 117.68
142     CH3 CH2 CH3 Harmonic 114.0 117.68
143     CH3 CH2 CH2 Harmonic 114.0 117.68
144     CH3 CH2 CH Harmonic 114.0 117.68
145     CH3 CH CH3 Harmonic 112.0 117.68
146     CH3 CH CH2 Harmonic 112.0 117.68
147     CH3 CH CH Harmonic 112.0 117.68
148     CH2 CH2 CH2 Harmonic 114.0 117.68
149     CH2 CH2 CH Harmonic 114.0 117.68
150     CH2 CH CH2 Harmonic 112.0 117.68
151     CH2 CH CH Harmonic 112.0 117.68
152     CH CH2 CH Harmonic 114.0 117.68
153     CH CH CH Harmonic 112.0 117.68
154     TB1 TB1 TB1 Harmonic 114.0 117.68
155     TB2 TB2 TB2 Harmonic 114.0 117.68
156     TB3 TB3 TB3 Harmonic 114.0 117.68
157     TE1 TB1 TB1 Harmonic 114.0 117.68
158     TE2 TB2 TB2 Harmonic 114.0 117.68
159     TE3 TB3 TB3 Harmonic 114.0 117.68
160 tim 219
161     //GhostBend
162 tim 235 //Atom1 Atom2 GHOST GhostBend Theta0 Ktheta
163 tim 219 //Atom2 must be directional atom
164 tim 232 //Ghost examples
165 tim 236 CH2 HEAD GHOST GhostBend 129.783 0.00354
166     CH2 HEAD GHOST GhostBend 90.0 117.68
167     TB1 HEAD GHOST GhostBend 90.0 117.68
168     TB2 HEAD GHOST GhostBend 90.0 117.68
169     TB3 HEAD GHOST GhostBend 90.0 117.68
170 tim 219
171 tim 232 //UreyBradley
172 tim 235 //Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub
173 tim 219 //V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2
174     //Ktheta: kcal/mole/rad**2
175     //Theta0: degrees
176     //Kub: kcal/mole/A**2
177     //S0: A
178    
179 tim 232 //Cubic
180     //Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0
181     //V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
182 tim 219
183 tim 232 //Quartic
184     //Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0
185     //V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0
186 tim 219
187 tim 232 //Polynomial
188     //Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj]
189     //V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ...
190 tim 219
191     end BendTypes
192    
193     begin TorsionTypes
194    
195 tim 232 //Cubic
196     //Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol )
197     //V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
198     //Cubic Examples
199     HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586
200     HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
201     HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661
202     HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
203     HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
204     HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
205     HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
206     HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
207     HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
208     HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
209     HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
210     HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
211     HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
212     HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
213     HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
214     HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
215     HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
216     HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
217     CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586
218     CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
219     CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661
220     CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
221     CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
222     CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
223     CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
224     CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
225     CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
226     CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
227     CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
228     CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586
229     CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
230     CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661
231     CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
232     CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
233     CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661
234     CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
235     CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586
236     CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
237     CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661
238     TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
239     TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
240     TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
241     TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586
242     TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586
243     TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586
244 tim 219
245 tim 232 //Charmm
246     //Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta]
247     //V_Charmm = Kchi(1 + cos(n(chi) - delta))
248 tim 219 //Kchi: kcal/mole
249     //n: multiplicity
250     //delta: degrees
251 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
252 tim 219
253 tim 232 //Quartic
254     //Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol )
255     //V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0
256 tim 219
257 tim 232 //Polynomial
258     //Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj]
259     //VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j
260 tim 219
261 tim 233 end TorsionTypes
262 tim 234
263