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comparison tools/rdock/data/sf/solvation_asp.prm @ 2:0faa03a92843 draft default tip

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author dzesikah
date Fri, 26 Aug 2016 10:19:49 -0400
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1:ad4bc82457e5 2:0faa03a92843
1 RBT_PARAMETER_FILE_V1.00
2 TITLE Params for quick SASA calculation and ASP solvation
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/solvation_asp.prm#2 $
4
5 SECTION UNDEFINED
6 R 1.200
7 P 1.000
8 ASP 0.000
9 END_SECTION
10 #
11 # Carbon
12 #
13 SECTION C_sp3
14 R 1.700
15 P 2.149
16 ASP 0.8438
17 END_SECTION
18
19 SECTION CH_sp3
20 R 1.800
21 P 1.276
22 ASP 0.0114
23 END_SECTION
24
25 SECTION CH2_sp3
26 R 1.900
27 P 1.045
28 ASP 0.0046
29 END_SECTION
30
31 SECTION CH3_sp3
32 R 2.000
33 P 0.880
34 ASP 0.0064
35 END_SECTION
36
37 SECTION C_sp2
38 R 1.720
39 P 1.554
40 ASP 0.0789
41 END_SECTION
42
43 SECTION CH_sp2
44 R 1.800
45 P 1.073
46 ASP -0.0014
47 END_SECTION
48
49 SECTION CH2_sp2
50 R 1.800
51 P 0.961
52 ASP 0.0095
53 END_SECTION
54
55 SECTION C_sp2p
56 R 1.720
57 P 1.554
58 # ASP -2.3757
59 # ASP -1.18785
60 ASP -0.7919
61 CHG_SCALING TRUE
62 END_SECTION
63
64 SECTION C_ar
65 R 1.720
66 P 1.554
67 ASP 0.0170
68 END_SECTION
69
70 SECTION CH_ar
71 R 1.800
72 P 1.073
73 ASP -0.0143
74 END_SECTION
75
76 SECTION C_sp
77 R 1.780
78 P 0.737
79 ASP -0.0052
80 END_SECTION
81
82 SECTION C_sp3_P
83 R 1.700
84 P 2.149
85 ASP -0.0473
86 END_SECTION
87
88 SECTION CH_sp3_P
89 R 1.800
90 P 1.276
91 ASP -0.0394
92 END_SECTION
93
94 SECTION CH2_sp3_P
95 R 1.900
96 P 1.045
97 ASP -0.0078
98 END_SECTION
99
100 SECTION CH3_sp3_P
101 R 2.000
102 P 0.880
103 ASP 0.0033
104 END_SECTION
105
106 SECTION C_sp2_P
107 R 1.720
108 P 1.554
109 ASP -0.2609
110 END_SECTION
111
112 SECTION CH_sp2_P
113 R 1.800
114 P 1.073
115 ASP -0.0227
116 END_SECTION
117
118 SECTION CH2_sp2_P
119 R 1.800
120 P 0.961
121 ASP -0.0050
122 END_SECTION
123
124 SECTION C_ar_P
125 R 1.720
126 P 1.554
127 ASP 0.0759
128 END_SECTION
129
130 SECTION CH_ar_P
131 R 1.800
132 P 1.073
133 ASP -0.0015
134 END_SECTION
135 #
136 # Hydrogen
137 #
138 SECTION H
139 R 1.200
140 P 1.000
141 ASP 0.000
142 END_SECTION
143
144 SECTION HO
145 R 1.000
146 P 0.944
147 ASP 0.0499
148 END_SECTION
149
150 SECTION HN
151 R 1.100
152 P 1.128
153 ASP -0.0242
154 END_SECTION
155
156 SECTION HNp
157 R 1.200
158 P 1.049
159 # ASP -5.854
160 # ASP -2.927
161 ASP -1.951333
162 CHG_SCALING TRUE
163 END_SECTION
164
165 SECTION HS
166 R 1.200
167 P 0.928
168 ASP 0.0487
169 END_SECTION
170 #
171 # Oxygen
172 #
173 SECTION O_sp3
174 R 1.520
175 P 1.080
176 ASP -0.1380
177 END_SECTION
178
179 SECTION OH_sp3
180 R 1.520
181 P 1.080
182 ASP -0.2720
183 END_SECTION
184
185 # DM 17 Jan 2006 - new type for water oxygen
186 # ASP value is undetermined at present
187 SECTION OW
188 R 1.520
189 P 1.080
190 ASP 0.000
191 END_SECTION
192
193 SECTION O_tri
194 R 1.520
195 P 1.080
196 ASP 0.0965
197 END_SECTION
198
199 SECTION OH_tri
200 R 1.520
201 P 1.080
202 ASP -0.0985
203 END_SECTION
204
205 SECTION O_sp2
206 R 1.500
207 P 0.926
208 ASP -0.1122
209 END_SECTION
210
211 SECTION ON
212 R 1.500
213 P 0.926
214 ASP -0.0055
215 END_SECTION
216
217 SECTION Om
218 R 1.700
219 P 0.922
220 # ASP -2.1509
221 # ASP -1.07545
222 ASP -0.71696667
223 CHG_SCALING TRUE
224 END_SECTION
225 #
226 # Nitrogen
227 #
228 SECTION N_sp3
229 R 1.600
230 P 1.215
231 ASP -0.6249
232 END_SECTION
233
234 SECTION NH_sp3
235 R 1.600
236 P 1.215
237 ASP -0.3960
238 END_SECTION
239
240 SECTION NH2_sp3
241 R 1.600
242 P 1.215
243 ASP -0.2150
244 END_SECTION
245
246 SECTION N_sp3p
247 R 1.600
248 P 1.215
249 ASP -0.1186
250 END_SECTION
251
252 SECTION N_tri
253 R 1.550
254 P 1.028
255 ASP -0.2300
256 END_SECTION
257
258 SECTION NH_tri
259 R 1.550
260 P 1.028
261 ASP -0.4149
262 END_SECTION
263
264 SECTION NH2_tri
265 R 1.550
266 P 1.028
267 ASP -0.1943
268 END_SECTION
269
270 SECTION N_sp2
271 R 1.550
272 P 1.413
273 ASP -0.0768
274 END_SECTION
275
276 SECTION N_sp2p
277 R 1.550
278 P 1.413
279 ASP -0.2744
280 END_SECTION
281
282 SECTION N_ar
283 R 1.550
284 P 1.413
285 ASP -0.5310
286 END_SECTION
287
288 # P value is nominal, not in HHS paper
289 SECTION N_sp
290 R 1.550
291 P 1.000
292 ASP -0.1208
293 END_SECTION
294 #
295 # Sulphur
296 #
297 SECTION S_sp3
298 R 1.800
299 P 1.121
300 ASP -0.0685
301 END_SECTION
302
303 SECTION S_sp2
304 R 1.800
305 P 1.121
306 ASP -0.0314
307 END_SECTION
308 #
309 # Phosphorous
310 #
311 SECTION P
312 R 1.800
313 P 1.589
314 ASP -1.2750
315 END_SECTION
316 #
317 # Halides
318 #
319 SECTION F
320 R 1.470
321 P 0.906
322 ASP 0.0043
323 END_SECTION
324
325 SECTION Cl
326 R 1.750
327 P 0.906
328 ASP -0.0096
329 END_SECTION
330
331 SECTION Br
332 R 1.850
333 P 0.898
334 ASP -0.0194
335 END_SECTION
336
337 SECTION I
338 R 1.980
339 P 0.876
340 ASP -0.0189
341 END_SECTION
342 #
343 # Single type for metals at present
344 #
345 SECTION Metal
346 # R 1.200
347 R 0.700
348 P 1.000
349 # ASP -5.000
350 # ASP -2.500
351 ASP -1.6667
352 CHG_SCALING TRUE
353 END_SECTION