1 |
tim |
1921 |
// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF) |
2 |
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// |
3 |
|
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// The sections are divided into AtomTypes |
4 |
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// |
5 |
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//any parameters (but not all) are derived from the TRAPPE force field |
6 |
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// of Siepmann's group. |
7 |
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begin AtomTypes |
8 |
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//Name mass (amu) |
9 |
|
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CH4 16.05 |
10 |
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CH3 15.04 |
11 |
|
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CH2 14.03 |
12 |
gezelter |
2333 |
CH 13.02 |
13 |
|
|
DIP 9.00765 |
14 |
tim |
1921 |
SSD 18.0153 |
15 |
|
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SSD1 18.0153 |
16 |
|
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SSD_E 18.0153 |
17 |
|
|
SSD_RF 18.0153 |
18 |
chrisfen |
2229 |
TAP 18.0153 |
19 |
tim |
1921 |
O_TIP3P 15.9994 |
20 |
|
|
O_TIP4P 15.9994 |
21 |
chrisfen |
2247 |
O_TIP4P-Ew 15.9994 |
22 |
tim |
1921 |
O_TIP5P 15.9994 |
23 |
|
|
O_SPCE 15.9994 |
24 |
|
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O_SPC 15.9994 |
25 |
|
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H_TIP3P 1.0079 |
26 |
|
|
H_TIP4P 1.0079 |
27 |
chrisfen |
2247 |
H_TIP4P-Ew 1.0079 |
28 |
tim |
1921 |
H_TIP5P 1.0079 |
29 |
|
|
H_SPCE 1.0079 |
30 |
|
|
H_SPC 1.0079 |
31 |
|
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EP_TIP4P 0.0 |
32 |
chrisfen |
2247 |
EP_TIP4P-Ew 0.0 |
33 |
tim |
1921 |
EP_TIP5P 0.0 |
34 |
|
|
HEAD 196 |
35 |
|
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TB1 14.03 |
36 |
|
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TE1 15.04 |
37 |
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TB2 21.05 |
38 |
|
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TE2 22.56 |
39 |
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TB3 28.06 |
40 |
|
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TE3 30.08 |
41 |
|
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H 1.00794 |
42 |
kdaily |
2226 |
He 4.002602 |
43 |
tim |
1921 |
C 12.0107 |
44 |
|
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N 14.00674 |
45 |
|
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O 15.9994 |
46 |
|
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F 18.9984032 |
47 |
|
|
Ne 20.1797 |
48 |
|
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S 32.066 |
49 |
|
|
Cl 35.4527 |
50 |
chrisfen |
2292 |
Cl- 35.4527 |
51 |
|
|
Na+ 22.98977 |
52 |
tim |
1921 |
Ar 39.948 |
53 |
|
|
Br 79.904 |
54 |
kdaily |
2226 |
Kr 83.80 |
55 |
|
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U 1.00 |
56 |
|
|
GB 48.0428 |
57 |
tim |
1921 |
end AtomTypes |
58 |
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|
59 |
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begin DirectionalAtomTypes |
60 |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
61 |
gezelter |
2333 |
DIP 0.5 0.5 0 |
62 |
tim |
1921 |
SSD 1.7696 0.6145 1.1550 |
63 |
|
|
SSD1 1.7696 0.6145 1.1550 |
64 |
|
|
SSD_E 1.7696 0.6145 1.1550 |
65 |
|
|
SSD_RF 1.7696 0.6145 1.1550 |
66 |
chrisfen |
2229 |
TAP 1.7696 0.6145 1.1550 |
67 |
tim |
1921 |
HEAD 1125 1125 250 |
68 |
kdaily |
2226 |
GB 86.477 86.477 0 |
69 |
tim |
1921 |
end DirectionalAtomTypes |
70 |
kdaily |
2226 |
|
71 |
|
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begin GayBerneAtomTypes |
72 |
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//Name Sigma 12b_ratio eps eps_ratio mu nu |
73 |
|
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GB 3.35 2.074626866 1.31713 .178317250385 2.0 1.0 |
74 |
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end GayBerneAtomTypes |
75 |
|
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|
76 |
tim |
1921 |
begin LennardJonesAtomTypes |
77 |
kdaily |
2226 |
//Name epsilon sigma |
78 |
gezelter |
2333 |
DIP 0.038025 3.12 |
79 |
chrisfen |
2247 |
SSD 0.152 3.051 |
80 |
|
|
SSD1 0.152 3.016 |
81 |
|
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SSD_E 0.152 3.035 |
82 |
|
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SSD_RF 0.152 3.019 |
83 |
|
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TAP 0.152 2.9 |
84 |
|
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O_TIP3P 0.1521 3.15061 |
85 |
|
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O_TIP4P 0.1550 3.15365 |
86 |
|
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O_TIP4P-Ew 0.16275 3.16435 |
87 |
|
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O_TIP5P 0.16 3.12 |
88 |
|
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O_SPCE 0.15532 3.16549 |
89 |
|
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O_SPC 0.15532 3.16549 |
90 |
|
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CH4 0.279 3.73 |
91 |
|
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CH3 0.185 3.75 |
92 |
|
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CH2 0.0866 3.95 |
93 |
|
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CH 0.0189 4.68 |
94 |
|
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HEAD 0.185 0.75 |
95 |
|
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TB1 0.0866 4.0 |
96 |
|
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TE1 0.185 4.0 |
97 |
|
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TB2 0.25 6.0 |
98 |
|
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TE2 0.5 6.0 |
99 |
|
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TB3 0.5 8.0 |
100 |
|
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TE3 0.75 8.0 |
101 |
|
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H 0.017090056482 2.81 |
102 |
|
|
He 0.020269601874 2.28 |
103 |
|
|
C 0.101745452544 3.35 |
104 |
|
|
N 0.074123151951 3.31 |
105 |
|
|
O 0.122412497592 2.95 |
106 |
|
|
F 0.104924997936 2.83 |
107 |
|
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Ne 0.09339914589 2.72 |
108 |
|
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S 0.36366050421 3.52 |
109 |
|
|
Cl 0.344781953445 3.35 |
110 |
chrisfen |
2292 |
Cl- 0.100 4.445 |
111 |
|
|
Na+ 0.118 2.579 |
112 |
chrisfen |
2247 |
Ar 0.238068461226 3.41 |
113 |
|
|
Br 0.511111921764 3.54 |
114 |
|
|
Kr 0.32590340268 3.83 |
115 |
|
|
U 1.0 1.0 |
116 |
tim |
1921 |
end LennardJonesAtomTypes |
117 |
|
|
|
118 |
tim |
2096 |
begin ChargeAtomTypes |
119 |
chrisfen |
2247 |
// Name charge |
120 |
|
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O_TIP3P -0.834 |
121 |
|
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O_SPCE -0.8476 |
122 |
|
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O_SPC -0.82 |
123 |
|
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H_TIP3P 0.417 |
124 |
|
|
H_TIP4P 0.520 |
125 |
|
|
H_TIP4P-Ew 0.52422 |
126 |
|
|
H_TIP5P 0.241 |
127 |
|
|
H_SPCE 0.4238 |
128 |
|
|
H_SPC 0.42 |
129 |
|
|
EP_TIP4P -1.040 |
130 |
|
|
EP_TIP4P-Ew -1.04844 |
131 |
|
|
EP_TIP5P -0.241 |
132 |
|
|
Cl -1.0 |
133 |
chrisfen |
2292 |
Cl- -1.0 |
134 |
|
|
Na+ 1.0 |
135 |
tim |
2096 |
end ChargeAtomTypes |
136 |
|
|
|
137 |
|
|
begin MultipoleAtomTypes |
138 |
gezelter |
2117 |
// OOPSE currently only supports charge-charge, charge-dipole, |
139 |
|
|
// dipole-dipole, and charge-quadrupole interactions. |
140 |
|
|
// Dipoles may be either traditional point-dipoles or split-dipoles. |
141 |
|
|
// possible formats for a multipolar atom type are: |
142 |
|
|
// |
143 |
|
|
// Point-dipoles: |
144 |
tim |
2102 |
// name d phi theta psi dipole_moment |
145 |
gezelter |
2117 |
// |
146 |
|
|
// Split-dipoles: |
147 |
tim |
2102 |
// name s phi theta psi dipole_moment splitdipole_distance |
148 |
gezelter |
2117 |
// |
149 |
|
|
// Point-Quadrupoles: |
150 |
tim |
2102 |
// name q phi theta psi Qxx Qyy Qzz |
151 |
gezelter |
2117 |
// |
152 |
|
|
// Atoms with both dipole and quadrupole moments: |
153 |
tim |
2102 |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
154 |
gezelter |
2117 |
// |
155 |
|
|
// Atoms with both split dipoles and quadrupole moments: |
156 |
tim |
2102 |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
157 |
tim |
2096 |
// |
158 |
gezelter |
2117 |
// Euler angles are given in zxz convention in units of degrees. |
159 |
|
|
// |
160 |
|
|
// Charges are given in units of electrons. |
161 |
|
|
// |
162 |
|
|
// Dipoles are given in units of Debyes. |
163 |
|
|
// |
164 |
|
|
// Split dipole distances are given in units of Angstroms. |
165 |
|
|
// |
166 |
|
|
// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
167 |
|
|
// esu centi-barn) |
168 |
|
|
// |
169 |
gezelter |
2333 |
DIP d 0.0 0.0 0.0 1.91 |
170 |
gezelter |
2117 |
SSD_E dq 0.0 0.0 0.0 2.42 -1.682 1.762 -0.08 |
171 |
|
|
SSD_RF dq 0.0 0.0 0.0 2.48 -1.682 1.762 -0.08 |
172 |
|
|
SSD dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
173 |
|
|
SSD1 dq 0.0 0.0 0.0 2.35 -1.682 1.762 -0.08 |
174 |
chrisfen |
2247 |
TAP dq 0.0 0.0 0.0 2.12 -1.682 1.762 -0.08 |
175 |
tim |
2098 |
//HDP s 0.0 0.0 0.0 20.6 4.63 |
176 |
tim |
2096 |
end MultipoleAtomTypes |
177 |
tim |
1921 |
|
178 |
|
|
begin StickyAtomTypes |
179 |
|
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
180 |
|
|
SSD_E 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
181 |
|
|
SSD_RF 0.07715 3.90 3.90 2.40 3.80 2.75 3.35 |
182 |
|
|
SSD 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
183 |
|
|
SSD1 0.07715 3.6613 3.6613 2.75 3.35 2.75 4.0 |
184 |
|
|
end StickyAtomTypes |
185 |
|
|
|
186 |
chrisfen |
2229 |
begin StickyPowerAtomTypes |
187 |
|
|
//name w0 v0 (kcal/mol) v0p rl (Ang) ru rlp rup |
188 |
chrisfen |
2247 |
TAP 0.075 5.5 0.25 2.75 3.5 2.75 3.25 |
189 |
chrisfen |
2229 |
end StickyPowerAtomTypes |
190 |
tim |
1921 |
|
191 |
|
|
begin BondTypes |
192 |
|
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|
193 |
|
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//Atom1 Atom2 Fixed |
194 |
|
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//V_Fixed = 0 |
195 |
|
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|
196 |
|
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//Atom1 Atom2 Harmonic b0 Kb (kcal/mol) |
197 |
|
|
//V_Harmonic = 0.5*Kb(b- bo)^2 |
198 |
|
|
//Harmonic Examples |
199 |
|
|
HEAD CH3 Harmonic 2.75 260 |
200 |
|
|
HEAD CH2 Harmonic 2.75 260 |
201 |
|
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HEAD CH Harmonic 2.75 260 |
202 |
|
|
HEAD TB1 Harmonic 2.76 260 |
203 |
|
|
HEAD TB2 Harmonic 3.20 260 |
204 |
|
|
HEAD TB3 Harmonic 3.63 260 |
205 |
|
|
CH3 CH3 Harmonic 1.526 260 |
206 |
|
|
CH3 CH2 Harmonic 1.526 260 |
207 |
|
|
CH3 CH Harmonic 1.526 260 |
208 |
|
|
CH2 CH2 Harmonic 1.526 260 |
209 |
|
|
CH2 CH Harmonic 1.526 260 |
210 |
|
|
CH CH Harmonic 1.526 260 |
211 |
|
|
TB1 TB1 Harmonic 1.526 260 |
212 |
|
|
TB2 TB2 Harmonic 2.34 260 |
213 |
|
|
TB3 TB3 Harmonic 3.12 260 |
214 |
|
|
TB1 TE1 Harmonic 1.526 260 |
215 |
|
|
TB2 TE2 Harmonic 2.34 260 |
216 |
|
|
TB3 TE3 Harmonic 3.12 260 |
217 |
|
|
|
218 |
|
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//Atom1 Atom2 Cubic b0 K3 K2 K1 K0 |
219 |
|
|
//V_Cubic = K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
220 |
|
|
|
221 |
|
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|
222 |
|
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//Atom1 Atom2 Quartic b0 K4 K3 K2 K1 K0 |
223 |
|
|
//V_Quartic = K4(b - b0)^4 + K3(b - b0)^3 + K2(b - b0)^2 + K1(b - b0) + K0 |
224 |
|
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|
225 |
|
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|
226 |
|
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//Atom1 Atom2 Polynomial b0 i Ki [j Kj] |
227 |
|
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//V_Quartic = Ki(b - b0)^i + Kj(b - b0)^j + ... |
228 |
|
|
|
229 |
|
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|
230 |
|
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end BondTypes |
231 |
|
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|
232 |
|
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begin BendTypes |
233 |
|
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|
234 |
|
|
//Harmonic |
235 |
|
|
//Atom1 Atom2 Atom3 Harmonic Theta0 Ktheta |
236 |
|
|
//V_Harmonic = 0.5*Ktheta(Theta - Theta0)^2 |
237 |
|
|
//Ktheta: kcal/mole/rad**2 |
238 |
|
|
//Theta0: degrees |
239 |
|
|
//Harmonic examples |
240 |
|
|
// |
241 |
|
|
HEAD CH2 HEAD Harmonic 114.0 117.68 |
242 |
|
|
HEAD CH2 CH3 Harmonic 114.0 117.68 |
243 |
|
|
HEAD CH2 CH2 Harmonic 114.0 117.68 |
244 |
|
|
HEAD TB1 TB1 Harmonic 114.0 117.68 |
245 |
|
|
HEAD TB2 TB2 Harmonic 114.0 117.68 |
246 |
|
|
HEAD TB3 TB3 Harmonic 114.0 117.68 |
247 |
|
|
HEAD CH2 CH Harmonic 114.0 117.68 |
248 |
|
|
HEAD CH CH3 Harmonic 112.0 117.68 |
249 |
|
|
HEAD CH CH2 Harmonic 112.0 117.68 |
250 |
|
|
HEAD CH CH Harmonic 112.0 117.68 |
251 |
|
|
CH3 CH2 CH3 Harmonic 114.0 117.68 |
252 |
|
|
CH3 CH2 CH2 Harmonic 114.0 117.68 |
253 |
|
|
CH3 CH2 CH Harmonic 114.0 117.68 |
254 |
|
|
CH3 CH CH3 Harmonic 112.0 117.68 |
255 |
|
|
CH3 CH CH2 Harmonic 112.0 117.68 |
256 |
|
|
CH3 CH CH Harmonic 112.0 117.68 |
257 |
|
|
CH2 CH2 CH2 Harmonic 114.0 117.68 |
258 |
|
|
CH2 CH2 CH Harmonic 114.0 117.68 |
259 |
|
|
CH2 CH CH2 Harmonic 112.0 117.68 |
260 |
|
|
CH2 CH CH Harmonic 112.0 117.68 |
261 |
|
|
CH CH2 CH Harmonic 114.0 117.68 |
262 |
|
|
CH CH CH Harmonic 112.0 117.68 |
263 |
|
|
TB1 TB1 TB1 Harmonic 114.0 117.68 |
264 |
|
|
TB2 TB2 TB2 Harmonic 114.0 117.68 |
265 |
|
|
TB3 TB3 TB3 Harmonic 114.0 117.68 |
266 |
|
|
TE1 TB1 TB1 Harmonic 114.0 117.68 |
267 |
|
|
TE2 TB2 TB2 Harmonic 114.0 117.68 |
268 |
|
|
TE3 TB3 TB3 Harmonic 114.0 117.68 |
269 |
|
|
|
270 |
|
|
//GhostBend |
271 |
|
|
//Atom1 Atom2 GHOST GhostBend Theta0 Ktheta |
272 |
|
|
//Atom2 must be directional atom |
273 |
|
|
//Ghost examples |
274 |
|
|
CH2 HEAD GHOST GhostBend 129.783 0.00354 |
275 |
|
|
CH2 HEAD GHOST GhostBend 90.0 117.68 |
276 |
|
|
TB1 HEAD GHOST GhostBend 90.0 117.68 |
277 |
|
|
TB2 HEAD GHOST GhostBend 90.0 117.68 |
278 |
|
|
TB3 HEAD GHOST GhostBend 90.0 117.68 |
279 |
|
|
|
280 |
|
|
//UreyBradley |
281 |
|
|
//Atom1 Atom2 Atom3 UreyBradley Theta0 Ktheta S0 Kub |
282 |
|
|
//V_UreyBradleyBend = Ktheta(Theta - Theta0)^2 + Kub(S - S0)^2 |
283 |
|
|
//Ktheta: kcal/mole/rad**2 |
284 |
|
|
//Theta0: degrees |
285 |
|
|
//Kub: kcal/mole/A**2 |
286 |
|
|
//S0: A |
287 |
|
|
|
288 |
|
|
//Cubic |
289 |
|
|
//Atom1 Atom2 Atom3 Cubic Theta0 K3 K2 K1 K0 |
290 |
|
|
//V_Cubic = K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
291 |
|
|
|
292 |
|
|
//Quartic |
293 |
|
|
//Atom1 Atom2 Atom3 Quartic Theta0 K4 K3 K2 K1 K0 |
294 |
|
|
//V_Quartic = K4(Theta - Theta0)^4 + K3(Theta - Theta0)^3 + K2(Theta - Theta0)^2 + K1(Theta - Theta0) + K0 |
295 |
|
|
|
296 |
|
|
//Polynomial |
297 |
|
|
//Atom1 Atom2 Atom3 Polynomial Theta0 i Ki [j Kj] |
298 |
|
|
//V_Polynomial = Ki(Theta - Theta0)^i + Kj(Theta - Theta0)^j + ... |
299 |
|
|
|
300 |
|
|
end BendTypes |
301 |
|
|
|
302 |
|
|
begin TorsionTypes |
303 |
|
|
|
304 |
|
|
//Cubic |
305 |
|
|
//Atom1 Atom2 Atom3 Atom4 Cubic k3 k2 k1 k0 ( all are kcal/mol ) |
306 |
|
|
//V_Cubic = k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
307 |
|
|
//Cubic Examples |
308 |
|
|
HEAD CH2 CH2 HEAD Cubic 5.9602 -0.2568 -3.802 2.1586 |
309 |
|
|
HEAD CH2 CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
310 |
|
|
HEAD CH CH HEAD Cubic 3.3254 -0.4215 -1.686 1.1661 |
311 |
|
|
HEAD CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
312 |
|
|
HEAD CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
313 |
|
|
HEAD CH CH2 CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
314 |
|
|
HEAD CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
315 |
|
|
HEAD CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
316 |
|
|
HEAD CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
317 |
|
|
HEAD CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
318 |
|
|
HEAD CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
319 |
|
|
HEAD CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
320 |
|
|
HEAD CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
321 |
|
|
HEAD CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
322 |
|
|
HEAD CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
323 |
|
|
HEAD TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
324 |
|
|
HEAD TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
325 |
|
|
HEAD TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
326 |
|
|
CH3 CH2 CH2 CH3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
327 |
|
|
CH3 CH2 CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
328 |
|
|
CH3 CH CH CH3 Cubic 3.3254 -0.4215 -1.686 1.1661 |
329 |
|
|
CH3 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
330 |
|
|
CH3 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
331 |
|
|
CH3 CH CH2 CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
332 |
|
|
CH3 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
333 |
|
|
CH3 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
334 |
|
|
CH3 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
335 |
|
|
CH3 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
336 |
|
|
CH3 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
337 |
|
|
CH2 CH2 CH2 CH2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
338 |
|
|
CH2 CH2 CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
339 |
|
|
CH2 CH CH CH2 Cubic 3.3254 -0.4215 -1.686 1.1661 |
340 |
|
|
CH2 CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
341 |
|
|
CH2 CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
342 |
|
|
CH2 CH CH2 CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
343 |
|
|
CH2 CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
344 |
|
|
CH CH2 CH2 CH Cubic 5.9602 -0.2568 -3.802 2.1586 |
345 |
|
|
CH CH2 CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
346 |
|
|
CH CH CH CH Cubic 3.3254 -0.4215 -1.686 1.1661 |
347 |
|
|
TB1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
348 |
|
|
TB2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
349 |
|
|
TB3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
350 |
|
|
TE1 TB1 TB1 TB1 Cubic 5.9602 -0.2568 -3.802 2.1586 |
351 |
|
|
TE2 TB2 TB2 TB2 Cubic 5.9602 -0.2568 -3.802 2.1586 |
352 |
|
|
TE3 TB3 TB3 TB3 Cubic 5.9602 -0.2568 -3.802 2.1586 |
353 |
|
|
|
354 |
|
|
//Charmm |
355 |
|
|
//Atom1 Atom2 Atom3 Atom4 Charmm Kchi n delta [Kchi n delta] |
356 |
|
|
//V_Charmm = Kchi(1 + cos(n(chi) - delta)) |
357 |
|
|
//Kchi: kcal/mole |
358 |
|
|
//n: multiplicity |
359 |
|
|
//delta: degrees |
360 |
|
|
//in some cases, a Charmm may have two or three terms. If n is equal to 0, it falls back to harmonic form |
361 |
|
|
|
362 |
|
|
//Quartic |
363 |
|
|
//Atom1 Atom2 Atom3 Atom4 Quartic k4 k3 k2 k1 k0 ( all are kcal/mol ) |
364 |
|
|
//V_Quartic = k4(cos phi)^4 + k3(cos phi)^3 + k2(cos phi)^2 + k1(cos phi) + k0 |
365 |
|
|
|
366 |
|
|
//Polynomial |
367 |
|
|
//Atom1 Atom2 Atom3 Atom4 Polynomial i Ki [j Kj] |
368 |
|
|
//VPolynomial = Ki (cos phi)^i + ... + Kj (cos phi)^j |
369 |
|
|
|
370 |
|
|
end TorsionTypes |
371 |
|
|
|
372 |
|
|
|