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comparison tools/rdock/data/sf/Tripos52_vdw.prm.old @ 3:b02d74d22d05 draft default tip

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author marpiech
date Mon, 29 Aug 2016 08:23:52 -0400
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2:bd50f811878f 3:b02d74d22d05
1 RBT_PARAMETER_FILE_V1.00
2 TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $
4 ################################################################################
5 #
6 # Revision history:
7 #
8 # 15 May 2002 (DM) Added extended types (carbons with implicit Hs,
9 # plus polar H)
10 # 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
11 # and J Mol Biol, 267 (1997) 727-748
12 ################################################################################
13 #
14 # Hydrogen
15 #
16 SECTION H
17 R 1.500
18 K 0.042
19 IP 13.60
20 POL 4.00
21 END_SECTION
22
23 SECTION H.P
24 R 1.200
25 K 0.042
26 IP 13.60
27 POL 4.00
28 isHBD TRUE
29 END_SECTION
30 #
31 # Carbon
32 #
33 SECTION C.cat
34 R 1.700
35 K 0.107
36 IP 15.62
37 POL 13.80
38 END_SECTION
39
40 SECTION C.3
41 R 1.700
42 K 0.107
43 IP 14.61
44 POL 13.80
45 END_SECTION
46 #
47 # Increment R by 0.1 for each implicit hydrogen
48 # Need to adjust POL to maintain same well depth
49 # Leave K untouched for now
50
51
52 SECTION C.3.H1
53 R 1.800
54 K 0.107
55 IP 14.61
56 POL 16.38
57 END_SECTION
58
59 SECTION C.3.H2
60 R 1.900
61 K 0.107
62 IP 14.61
63 POL 19.27
64 END_SECTION
65
66 SECTION C.3.H3
67 R 2.000
68 K 0.107
69 IP 14.61
70 POL 22.47
71 END_SECTION
72
73 SECTION C.2
74 R 1.700
75 K 0.107
76 IP 15.62
77 POL 13.80
78 END_SECTION
79
80 SECTION C.2.H1
81 R 1.800
82 K 0.107
83 IP 15.62
84 POL 16.38
85 END_SECTION
86
87 SECTION C.2.H2
88 R 1.900
89 K 0.107
90 IP 15.62
91 POL 19.27
92 END_SECTION
93
94 SECTION C.ar
95 R 1.700
96 K 0.107
97 IP 15.62
98 POL 13.80
99 END_SECTION
100
101 SECTION C.ar.H1
102 R 1.800
103 K 0.107
104 IP 15.62
105 POL 16.38
106 END_SECTION
107
108 SECTION C.1
109 R 1.700
110 K 0.107
111 IP 17.47
112 POL 13.80
113 END_SECTION
114
115 SECTION C.1.H1
116 R 1.800
117 K 0.107
118 IP 17.47
119 POL 16.38
120 END_SECTION
121 #
122 # Nitrogen
123 #
124 SECTION N.4
125 R 1.550
126 K 0.095
127 IP 33.29
128 POL 8.40
129 END_SECTION
130
131 SECTION N.3
132 R 1.550
133 K 0.095
134 IP 18.93
135 POL 8.40
136 isHBA TRUE
137 END_SECTION
138
139 SECTION N.pl3
140 R 1.550
141 K 0.095
142 IP 19.72
143 POL 8.40
144 END_SECTION
145
146 SECTION N.am
147 R 1.550
148 K 0.095
149 IP 19.72
150 POL 8.40
151 END_SECTION
152
153 SECTION N.2
154 R 1.550
155 K 0.095
156 IP 22.10
157 POL 8.40
158 isHBA TRUE
159 END_SECTION
160
161 SECTION N.ar
162 R 1.550
163 K 0.095
164 IP 22.10
165 POL 8.40
166 isHBA TRUE
167 END_SECTION
168
169 SECTION N.1
170 R 1.550
171 K 0.095
172 IP 23.91
173 POL 8.40
174 isHBA TRUE
175 END_SECTION
176 #
177 # Oxygen
178 #
179 SECTION O.co2
180 R 1.520
181 K 0.116
182 IP 35.12
183 POL 5.4
184 isHBA TRUE
185 END_SECTION
186
187 SECTION O.3
188 R 1.520
189 K 0.116
190 IP 24.39
191 POL 5.40
192 isHBA TRUE
193 END_SECTION
194
195 SECTION O.2
196 R 1.520
197 K 0.116
198 IP 26.65
199 POL 5.40
200 isHBA TRUE
201 END_SECTION
202 #
203 # Sulphur
204 #
205 SECTION S.3
206 R 1.800
207 K 0.314
208 IP 15.50
209 POL 29.40
210 END_SECTION
211
212 SECTION S.o
213 R 1.700
214 K 0.314
215 IP 15.50
216 POL 29.40
217 END_SECTION
218
219 SECTION S.o2
220 R 1.700
221 K 0.314
222 IP 15.50
223 POL 29.40
224 END_SECTION
225
226 SECTION S.2
227 R 1.800
228 K 0.314
229 IP 17.78
230 POL 29.40
231 END_SECTION
232 #
233 # Phosphorous
234 #
235 SECTION P.3
236 R 1.800
237 K 0.314
238 IP 16.78
239 POL 40.6
240 END_SECTION
241 #
242 # Halides
243 #
244 SECTION F
245 R 1.470
246 K 0.109
247 IP 20.86
248 POL 3.70
249 END_SECTION
250
251 SECTION Cl
252 R 1.750
253 K 0.314
254 IP 15.03
255 POL 21.80
256 END_SECTION
257
258 SECTION Br
259 R 1.850
260 K 0.434
261 IP 13.10
262 POL 31.20
263 END_SECTION
264
265 SECTION I
266 R 1.980
267 K 0.623
268 IP 12.67
269 POL 49.00
270 END_SECTION
271 #
272 # Metals
273 #
274 SECTION Na
275 R 1.200
276 K 0.400
277 END_SECTION
278
279 SECTION K
280 R 1.200
281 K 0.400
282 END_SECTION
283
284 SECTION Ca
285 R 1.200
286 K 0.600
287 END_SECTION
288
289 SECTION Li
290 R 1.200
291 K 0.400
292 END_SECTION
293
294 SECTION Al
295 R 1.200
296 K 0.042
297 END_SECTION
298
299 SECTION Si
300 R 1.200
301 K 0.042
302 END_SECTION
303 #
304 # Undefined types
305 #
306 SECTION UNDEFINED
307 R 1.200
308 K 0.042
309 END_SECTION
310
311 SECTION Du
312 R 1.200
313 K 0.042
314 END_SECTION
315
316 SECTION LP
317 R 1.200
318 K 0.042
319 END_SECTION