1 ; OPLS atom types and masses.
2 ; Atom types are named opls_X, where X is the OPLS number.
3 ; The opls_ prefix is to avoid users confusing atom types
4 ; (always prefixed) with atom numbers in molecules (never prefixed).
6 ; Types 1-134 are from the united-atom OPLS, which can be
7 ; useful for solvents and/or CH2 optimizations (e.g. in lipids).
8 ; Explicit all-atom parameters start with opls_135.
9 ; Note: For UA amide parameters -
10 ; NMA - types 1,2,3,4,7,39
11 ; Formamide 131,2,12,13
13 ; Acetamide 1,2,7,12,13
15 ; Types 1-65 are united-atom parameters for proteins,
16 ; see JACS 110, 1657 (1988).
75 opls_058 12.01100 ; C in COOR ester JPC3315(91)
76 opls_059 15.99940 ; O= in COOR ester
79 opls_062 15.99940 ; O- in COOR ester
80 opls_063 15.03500 ; CH3 in COOCH3
83 opls_066 16.04300 ; CH4 JACS,106,6638 (1984)
84 opls_067 15.03500 ; CH3 (C1) ETHANE
85 opls_068 15.03500 ; CH3 (C2) N-ALKANES
86 opls_069 15.03500 ; CH3 (C3) ISOBUTANE
87 opls_070 15.03500 ; CH3 (C4) NEOPENTANE
88 opls_071 14.02700 ; CH2 (SP3) ALKANES
89 opls_072 14.02700 ; CH2 (SP2) 1-ALKENES
90 opls_073 13.01900 ; CH (SP3) ISOBUTANE
91 opls_074 13.01900 ; CH (SP2) 2-ALKENES
92 opls_075 13.01900 ; CH (AROM) BENZENOID united atom
93 opls_076 12.01100 ; C (SP3) NEOPENTANE
94 opls_077 12.01100 ; C (SP2) ISOBUTENE
95 opls_078 15.99940 ; O ALCOHOLS JPC,90,1276 (1986)
96 opls_079 1.00800 ; H(O) ALCOHOLS JPC,90,1276 (1986)
97 opls_080 15.03500 ; CH3 IN METHANOL JPC,90,1276 (1986)
98 opls_081 14.02700 ; CH2 IN ETHANOL JPC,90,1276 (1986)
99 opls_082 32.06000 ; S IN H2S JPC,90,6379 (1986)
100 opls_083 32.06000 ; S IN RSH JPC,90,6379 (1986)
101 opls_084 32.06000 ; S IN RSR JPC,90,6379 (1986)
102 opls_085 32.06000 ; S IN RSSR JPC,90,6379 (1986)
103 opls_086 1.00800 ; H IN H2S JPC,90,6379 (1986)
104 opls_087 1.00800 ; H(S) IN RSH JPC,90,6379 (1986)
105 opls_088 15.03500 ; CH3 IN CH3SH JPC,90,6379 (1986)
106 opls_089 14.02700 ; CH2 IN CH3CH2SH JPC,90,6379 (1986)
107 opls_090 15.03500 ; CH3 IN CH3SR JPC,90,6379 (1986)
108 opls_091 14.02700 ; CH2 IN RCH2SR JPC,90,6379 (1986)
109 opls_092 15.03500 ; CH3 IN CH3SSR JPC,90,6379 (1986)
110 opls_093 14.02700 ; CH2 IN RCH2SSR JPC,90,6379 (1986)
111 opls_094 14.00670 ; N IN CH3CN Mol.Phys.,63,547 (1988)
112 opls_095 12.01100 ; C IN CH3CN Mol.Phys.,63,547 (1988)
113 opls_096 15.03500 ; CH3 IN CH3CN Mol.Phys.,63,547 (1988)
114 opls_097 39.94800 ; Argon from Verlet & Weis Mol.Phys.,24,1013 (1972) For Ne and He,
115 opls_098 83.79800 ; Krypton from Verlet & Weis Mol.Phys.,24,1013 (1972) see types 129,130.
116 opls_099 131.29300 ; Xenon from Verlet & Weis Mol.Phys.,24,1013 (1972)
117 opls_101 14.00670 ; N (NH4+) JPC,90,2174 (1986)
118 opls_102 14.00670 ; N (RNH3+) JPC,90,2174 (1986)
119 opls_103 14.00670 ; N (R4N+) JPC,90,2174 (1986)
120 opls_104 1.00800 ; H (NH4+) JPC,90,2174 (1986)
121 opls_105 1.00800 ; H (RNH3+) JPC,90,2174 (1986)
122 opls_106 15.03500 ; United-atom CH3 (CH3NH3+) JPC 90,2174 (1986)
123 opls_107 15.03500 ; United-atom CH3 ((CH3)4N+) JPC 90,2174 (1986)
124 opls_108 15.99940 ; United-atom Ether O JCC,11,958 (1990)
125 opls_109 15.03500 ; United-atom Ether CH3 (-O) JCC,11,958 (1990)
126 opls_110 14.02700 ; United-atom Ether CH2 (-O) JCC,11,958 (1990)
127 opls_111 15.99940 ; O TIP3P Water
128 opls_112 1.00800 ; H TIP3P Water
129 opls_113 15.99940 ; O TIP4P Water
130 opls_114 1.00800 ; H TIP4P Water
131 opls_115 0.00000 ; M TIP4P Water
132 opls_116 15.99940 ; O SPC Water
133 opls_117 1.00800 ; H SPC Water
134 opls_118 15.99940 ; O TIP5P Water
135 opls_119 1.00800 ; H TIP5P Water
136 opls_120 0.00000 ; L TIP5P Water
137 opls_122 12.01100 ; C CCl4
138 opls_123 35.45300 ; Cl CCl4
139 opls_124 32.06000 ; S in UA DMSO
140 opls_125 15.99940 ; O in UA DMSO
141 opls_126 15.03500 ; CH3 in UA DMSO
142 opls_127 14.00670 ; Updated ammonia parameters - JPC B 2001, 105, 6474
143 opls_128 1.00800 ; Updated ammonia parameters - JPC B 2001, 105, 6474
144 opls_129 20.17970 ; Neon Hirschfelder (Wiley,1954)
145 opls_130 4.00260 ; Helium Hirschfelder (Wiley,1954)
146 opls_131 12.01100 ; C in C=O for UA formamide, DMF.
147 opls_132 15.03500 ; CH3 in HCON(CH3)2 DMF
148 opls_135 12.01100 ; alkane CH3
149 opls_136 12.01100 ; alkane CH2
150 opls_137 12.01100 ; alkane CH
151 opls_138 12.01100 ; alkane CH4
152 opls_139 12.01100 ; alkane C
153 opls_140 1.00800 ; alkane H.
154 opls_141 12.01100 ; alkene C (R2-C=)
155 opls_142 12.01100 ; alkene C (RH-C=)
156 opls_143 12.01100 ; alkene C (H2-C=)
157 opls_144 1.00800 ; alkene H (H-C=)
158 opls_145 12.01100 ; Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl
159 opls_145B 12.01100 ; Biphenyl C1
160 opls_146 1.00800 ; Benzene H - 12 site.
161 opls_147 12.01100 ; Naphthalene fusion C (C9)
162 opls_148 12.01100 ; C: CH3, toluene
163 opls_149 12.01100 ; C: CH2, ethyl benzene
164 opls_150 12.01100 ; diene =CH-CH=; use #178 for =CR-CR=
165 opls_151 35.45300 ; Cl in alkyl chlorides
166 opls_152 12.01100 ; RCH2Cl in alkyl chlorides
167 opls_153 1.00800 ; H in RCH2Cl in alkyl chlorides
168 opls_154 15.99940 ; all-atom O: mono alcohols
169 opls_155 1.00800 ; all-atom H(O): mono alcohols, OP(=O)2
170 opls_156 1.00800 ; all-atom H(C): methanol
171 opls_157 12.01100 ; all-atom C: CH3 & CH2, alcohols
172 opls_158 12.01100 ; all-atom C: CH, alcohols
173 opls_159 12.01100 ; all-atom C: C, alcohols
174 opls_160 12.01100 ; CH2 Trifluoroethanol
175 opls_161 12.01100 ; CF3 Trifluoroethanol
176 opls_162 15.99940 ; OH Trifluoroethanol
177 opls_163 1.00800 ; HO Trifluoroethanol
178 opls_164 18.99840 ; F Trifluoroethanol
179 opls_165 1.00800 ; H Trifluoroethanol
180 opls_166 12.01100 ; C(OH) phenol Use with all
181 opls_167 15.99940 ; O phenol atom C, H 145 & 146
182 opls_168 1.00800 ; H phenol
183 opls_169 15.99940 ; O: diols
184 opls_170 1.00800 ; H(O): diols
185 opls_171 15.99940 ; O: triols
186 opls_172 1.00800 ; H(O): triols
187 opls_173 12.01100 ; C(H2OH): triols
188 opls_174 12.01100 ; C(HROH): triols
189 opls_175 12.01100 ; C(R2OH): triols
190 opls_176 1.00800 ; H(CXOH): triols
191 opls_178 12.01100 ; diene =CR-CR=; use #150 for =CH-CH=
192 opls_179 15.99940 ; O: anisole
193 opls_180 15.99940 ; O: dialkyl ether
194 opls_181 12.01100 ; C(H3OR): methyl ether
195 opls_182 12.01100 ; C(H2OR): ethyl ether
196 opls_183 12.01100 ; C(HOR): i-Pr ether, allose
197 opls_184 12.01100 ; C(OR): t-Bu ether
198 opls_185 1.00800 ; H(COR): alpha H ether
199 opls_186 15.99940 ; O: acetal ether
200 opls_187 15.99940 ; O(H): hemiacetal
201 opls_188 1.00800 ; H(O): hemiacetal
202 opls_189 12.01100 ; C(H2O2): acetal OCH2O
203 opls_190 1.00800 ; H(CHO2): acetal OCH2O
204 opls_191 12.01100 ; C(H2O2): hemiacetal OCH2OH
205 opls_192 1.00800 ; H(CHO2): hemiacetal OCH2OH
206 opls_193 12.01100 ; C(HCO2): acetal OCHRO
207 opls_194 1.00800 ; H(CHO2): acetal OCHRO
208 opls_195 12.01100 ; C(HCO2): hemiacetal OCHROH
209 opls_196 1.00800 ; H(C2O2): hemiacetal OCHROH
210 opls_197 12.01100 ; C(C2O2): acetal OCRRO
211 opls_198 12.01100 ; C(C2O2): hemiacetal OCRROH
212 opls_199 12.01100 ; C(O,Me): anisole
213 opls_200 32.06000 ; all-atom S: thiols
214 opls_201 32.06000 ; S IN H2S JPC,90,6379 (1986)
215 opls_202 32.06000 ; all-atom S: sulfides, S=C
216 opls_203 32.06000 ; all-atom S: disulfides
217 opls_204 1.00800 ; all-atom H(S): thiols
218 opls_205 1.00800 ; H IN H2S JPC,90,6379 (1986)
219 opls_206 12.01100 ; all-atom C: CH2, thiols
220 opls_207 12.01100 ; all-atom C: CH, thiols
221 opls_208 12.01100 ; all-atom C: C, thiols
222 opls_209 12.01100 ; all-atom C: CH3, sulfides
223 opls_210 12.01100 ; all-atom C: CH2, sulfides
224 opls_211 12.01100 ; all-atom C: CH, sulfides
225 opls_212 12.01100 ; all-atom C: C, sulfides
226 opls_213 12.01100 ; all-atom C: CH3, disulfides
227 opls_214 12.01100 ; all-atom C: CH2, disulfides
228 opls_215 12.01100 ; all-atom C: CH, disulfides
229 opls_216 12.01100 ; all-atom C: C, disulfides
230 opls_217 12.01100 ; all-atom C: CH3, methanethiol
231 opls_218 12.01100 ; C in CH2OH - benzyl alcohols
232 opls_219 12.01100 ; C in CHROH - benzyl alcohols
233 opls_220 12.01100 ; C in CR2OH - benzyl alcohols
234 opls_221 12.01100 ; C(CH2OH) - benzyl alcohols
235 opls_222 32.06000 ; S in thioanisoles
236 opls_223 12.01100 ; C in RCH2NH2. Use #223B for AA Calpha.
237 opls_223B 12.01100 ; Gly Calpha
238 opls_224 12.01100 ; C in R2CHNH2. Use #224B for AA Calpha.
239 opls_224B 12.01100 ; Calpha in most AA (except Gly,Pro,Aib)
240 opls_225 12.01100 ; C in R3CNH2. Use #225B for AA Calpha.
241 opls_225B 12.01100 ; Aib Calpha.
242 opls_226 35.45300 ; chloroalkene Cl (ClH-C=) - see also #398
243 opls_227 12.01100 ; chloroalkene C (ClH-C=)
244 opls_228 12.01100 ; C(SMe) thioanisole
245 opls_229 12.01100 ; C on N: secondary N-CHR2 amide
246 opls_230 12.01100 ; C on N: secondary N-CR3 amide
247 opls_231 12.01100 ; C: C=O in benzophenone
248 opls_232 12.01100 ; C: C=O in benzaldehyde,acetophenone (CH)
249 opls_233 12.01100 ; C: C=O in acetophenone (CMe)
250 opls_234 12.01100 ; C: C=O in benzamide
251 opls_235 12.01100 ; C=O in amide, dmf, peptide bond
252 opls_236 15.99940 ; O: C=O in amide. Acyl R on C in amide is neutral -
253 opls_237 14.00670 ; N: primary amide. use alkane parameters.
254 opls_238 14.00670 ; N: secondary amide, peptide bond (see #279 for formyl H)
255 opls_239 14.00670 ; N: tertiary amide
256 opls_240 1.00800 ; H on N: primary amide
257 opls_241 1.00800 ; H on N: secondary amide
258 opls_242 12.01100 ; C on N: secondary N-Me amide
259 opls_243 12.01100 ; C on N: tertiary N-Me amide
260 opls_244 12.01100 ; C on N: secondary N-CH2R amide
261 opls_245 12.01100 ; C on N: tertiary N-CH2R amide, Pro CD
262 opls_246 12.01100 ; C on N: tertiary N-CHR2 amide, Pro CA
263 opls_247 12.01100 ; C in O=C(NH2)2 Urea
264 opls_248 15.99940 ; O in O=C(NH2)2 Urea Isr. J. Chem
265 opls_249 14.00670 ; N in O=C(NH2)2 Urea 33, 323 (93)
266 opls_250 1.00800 ; H in O=C(NH2)2 Urea
267 opls_251 14.00670 ; N in imide
268 opls_252 12.01100 ; C(=O) in imide
269 opls_253 15.99940 ; O in imide
270 opls_254 1.00800 ; H(N) in imide
271 opls_255 1.00800 ; H(C) in formimide
272 opls_256 12.01100 ; C in CH3 imide
273 opls_257 12.01100 ; C in RCH2 imide
274 opls_258 12.01100 ; C in R2CH imide
275 opls_259 12.01100 ; C in R3C imide
276 opls_260 12.01100 ; C(CN) benzonitrile
277 opls_261 12.01100 ; C(N) benzonitrile
278 opls_262 14.00670 ; N benzonitrile
279 opls_263 12.01100 ; C(Cl) chlorobenzene
280 opls_264 35.45300 ; Cl chlorobenzene
281 opls_265 14.00670 ; N: N-phenylacetamide
282 opls_266 12.01100 ; ipso C in N-phenylacetamide
283 opls_267 12.01100 ; Co in CCOOH carboxylic acid
284 opls_268 15.99940 ; Oh in CCOOH R in RCOOH is
285 opls_269 15.99940 ; Oc in CCOOH neutral; use #135-#140
286 opls_270 1.00800 ; H in CCOOH
287 opls_271 12.01100 ; C in COO- carboxylate
288 opls_272 15.99940 ; O: O in COO- carboxylate,peptide terminus
289 opls_273 12.01100 ; C: CH3, carboxylate ion
290 opls_274 12.01100 ; C: CH2, carboxylate ion
291 opls_275 12.01100 ; C: CH, carboxylate ion
292 opls_276 12.01100 ; C: C, carboxylate ion
293 opls_277 12.01100 ; AA C: aldehyde - for C-alpha use #135-#139
294 opls_278 15.99940 ; AA O: aldehyde
295 opls_279 1.00800 ; AA H-alpha in aldehyde & formamide
296 opls_280 12.01100 ; AA C: ketone - for C-alpha use #135-#139
297 opls_281 15.99940 ; AA O: ketone
298 opls_282 1.00800 ; AA H on C-alpha in ketone & aldehyde
299 opls_283 12.01100 ; CA on C-terminal ALA,CYS,SER,THR,HIS,ASP,ASN
300 opls_284 12.01100 ; CA on C-terminal GLY
301 opls_285 12.01100 ; CA on C-terminal PRO
302 opls_286 14.00670 ; N (NH4+) JPC,90,2174 (1986)
303 opls_287 14.00670 ; N (RNH3+) JPC,90,2174 (1986)
304 opls_288 14.00670 ; N (R4N+) JPC,90,2174 (1986)
305 opls_289 1.00800 ; H (NH4+) JPC,90,2174 (1986)
306 opls_290 1.00800 ; H (RNH3+) JPC,90,2174 (1986)
307 opls_291 12.01100 ; C in CH3NH3+
308 opls_292 12.01100 ; C in RCH2NH3+
309 opls_292B 12.01100 ; CA in GLY-NH3+ N-term.
310 opls_293 12.01100 ; C in R2CHNH3+
311 opls_293B 12.01100 ; CA in NH3+ N-term, All AA except GLY & PRO
312 opls_294 12.01100 ; C in R3CNH3+
313 opls_295 12.01100 ; AA C-alpha on N-term PRO
314 opls_296 12.01100 ; AA:C-delta in N-term PRO NH2+
315 opls_297 12.01100 ; CT in CH3NH2+R
316 opls_298 12.01100 ; AA C-alpha in Gly zwitterion
317 opls_299 12.01100 ; AA C-alpha in Ala zwitterion
318 opls_300 14.00670 ; N: guanidinium NH2
319 opls_301 1.00800 ; H: guanidinium NH2
320 opls_302 12.01100 ; C: guanidinium C+
321 opls_303 14.00670 ; N: guanidinium NHR
322 opls_304 1.00800 ; H: guanidinium NHR
323 opls_305 12.01100 ; C: CH3, methylguanidinium
324 opls_306 12.01100 ; C: CH3, ethylguanidinium
325 opls_307 12.01100 ; C: CH2(D), ARG, ethylguanidinium
326 opls_308 12.01100 ; C: CH2(G), ARG
327 opls_309 14.00670 ; N (R2NH2+), N-terminal PRO NH2+
328 opls_310 1.00800 ; H (R2NH2+)
329 opls_311 14.00670 ; DAP N1 (Diaminopyridine)
330 opls_312 12.01100 ; DAP C2
331 opls_313 14.00670 ; DAP N-amine
332 opls_314 1.00800 ; DAP H-amine
333 opls_315 12.01100 ; DAP C3
334 opls_316 1.00800 ; DAP H3
335 opls_317 12.01100 ; DAP C4
336 opls_318 1.00800 ; DAP H4
337 opls_319 14.00670 ; Uracil & Thymine N1 - use #319B for nucleoside
338 opls_319B 14.00670 ; Uracil & Thymine N1 - only for nucleoside
339 opls_320 12.01100 ; Uracil & Thymine C2
340 opls_321 14.00670 ; Uracil & Thymine N3
341 opls_322 12.01100 ; Uracil & Thymine C4
342 opls_323 12.01100 ; Uracil & Thymine C5
343 opls_324 12.01100 ; Uracil & Thymine C6
344 opls_325 1.00800 ; Uracil & Thymine H-N1
345 opls_326 15.99940 ; Uracil O-C2
346 opls_327 1.00800 ; Uracil H-N3
347 opls_328 15.99940 ; Uracil O-C4
348 opls_329 1.00800 ; Uracil H-C5
349 opls_330 1.00800 ; Uracil H-C6
350 opls_331 12.01100 ; Thymine C-C5
351 opls_332 1.00800 ; Thymine H-CC5
352 opls_333 14.00670 ; Cytosine N1 -use #333B for nucleoside
353 opls_333B 14.00670 ; Cytosine N1 - for nucleoside
354 opls_334 12.01100 ; Cytosine C2
355 opls_335 14.00670 ; Cytosine N3
356 opls_336 12.01100 ; Cytosine C4 Nucleotide base
357 opls_337 12.01100 ; Cytosine C5 parameters:
358 opls_338 12.01100 ; Cytosine C6 JACS,113,2810(1991)
359 opls_339 1.00800 ; Cytosine H-N1
360 opls_340 15.99940 ; Cytosine O-C2
361 opls_341 14.00670 ; Cytosine N-C4
362 opls_342 1.00800 ; Cytosine H-NC4/N3
363 opls_343 1.00800 ; Cytosine H-NC4/C5
364 opls_344 1.00800 ; Cytosine H-C5
365 opls_345 1.00800 ; Cytosine H-C6
366 opls_346 14.00670 ; Adenine N1
367 opls_347 12.01100 ; Adenine C2
368 opls_348 14.00670 ; Adenine N3
369 opls_349 12.01100 ; Adenine C4
370 opls_350 12.01100 ; Adenine C5
371 opls_351 12.01100 ; Adenine C6
372 opls_352 14.00670 ; Adenine & Guanine N7
373 opls_353 12.01100 ; Adenine & Guanine C8
374 opls_354 14.00670 ; Adenine & Guanine N9 - use #354B for nucleoside
375 opls_354B 14.00670 ; Adenine & Guanine N9 - nucleoside only
376 opls_355 1.00800 ; Adenine & Guanine H-C2
377 opls_356 14.00670 ; Adenine & Guanine N-C6
378 opls_357 1.00800 ; Adenine & Guanine H-NC6/N1
379 opls_358 1.00800 ; Adenine & Guanine H-NC6/C5
380 opls_359 1.00800 ; Adenine & Guanine H-C8 Guanine
381 opls_360 1.00800 ; Adenine & Guanine H-N9 Guanine
382 opls_361 14.00670 ; Guanine N1
383 opls_362 12.01100 ; Guanine C2
384 opls_363 14.00670 ; Guanine N3
385 opls_364 12.01100 ; Guanine C4
386 opls_365 12.01100 ; Guanine C5
387 opls_366 12.01100 ; Guanine C6
388 opls_367 1.00800 ; Guanine H-N1
389 opls_368 14.00670 ; Guanine N-C2
390 opls_369 1.00800 ; Guanine H-NC2
391 opls_370 15.99940 ; Guanine O-C6
392 opls_371 12.01100 ; 9-Me Adenine or Guanine C-N9
393 opls_372 1.00800 ; 9-Me Adenine or Guanine H-CN9
394 opls_373 12.01100 ; 1-Me Uracil or Thymine C-N1
395 opls_374 1.00800 ; 1-Me Uracil or Thymine H-CN1
396 opls_375 12.01100 ; 1-Me Cytosine C-N1
397 opls_376 1.00800 ; 1-Me Cytosine H-CN1
398 opls_377 14.00670 ; CytH+ N1 Use #377B for nucleoside.
399 opls_377B 14.00670 ; CytH+ N1 - nucleoside only
400 opls_378 12.01100 ; CytH+ C2
401 opls_379 14.00670 ; CytH+ N3 Protonated cytosine.
402 opls_380 12.01100 ; CytH+ C4
403 opls_381 12.01100 ; CytH+ C5
404 opls_382 12.01100 ; CytH+ C6
405 opls_383 1.00800 ; CytH+ H-N1
406 opls_384 15.99940 ; CytH+ O-C2
407 opls_385 1.00800 ; CytH+ H-N3
408 opls_386 14.00670 ; CytH+ N-C4
409 opls_387 1.00800 ; CytH+ H-NC4/N3
410 opls_388 1.00800 ; CytH+ H-NC4/C5
411 opls_389 1.00800 ; CytH+ H-C5
412 opls_390 1.00800 ; CytH+ H-C6
413 opls_391 12.01100 ; 1-Me CytH+ C-N1
414 opls_392 1.00800 ; 1-Me CytH+ H-CN1
415 opls_393 30.97376 ; P dimethylphosphate anion UA - see #440 for AA
416 opls_394 15.99940 ; O(=) dimethylphosphate anion UA - see #440 for AA
417 opls_395 15.99940 ; O(-) dimethylphosphate anion UA - see #440 for AA
418 opls_396 12.01100 ; C in CH3 dimethylphosphate anion UA - see #440 for AA
419 opls_400 18.99840 ; F- JACS 106, 903 (1984)
420 opls_401 35.45300 ; Cl- JACS 106, 903 (1984)
421 opls_402 79.90400 ; Br- JACS 107, 7793(1985)
422 opls_403 126.90450 ; I- JACS 120, 5104(1998)
423 opls_404 6.94100 ; Li+ JACS 106, 903 (1984)
424 opls_405 22.98977 ; Na+ JACS 106, 903 (1984)
425 opls_406 6.94100 ; Li+
426 opls_407 22.98977 ; Na+ Aqvists cation
427 opls_408 39.09830 ; K+ parameters:
428 opls_409 85.46780 ; Rb+ JPC,94, 8021 (90)
429 opls_410 132.90540 ; Cs+
430 opls_411 24.30500 ; Mg++
431 opls_412 40.08000 ; Ca++
432 opls_413 87.62000 ; Sr++
433 opls_414 137.33000 ; Ba++
434 opls_415 12.01100 ; C in CH3S- thiolate
435 opls_416 1.00800 ; H in CH3S-
436 opls_417 32.06000 ; S in CH3S-
437 opls_418 12.01100 ; C in CH3O- alkoxide
438 opls_419 1.00800 ; H in CH3O-
439 opls_420 15.99940 ; O in CH3O-
440 opls_421 12.01100 ; C1 in CH2CN- RCN-
441 opls_422 1.00800 ; H in CH2CN-
442 opls_423 12.01100 ; C2 in CH2CN- JACS 111,4190 (89)
443 opls_424 14.00670 ; N in CH2CN-
444 opls_425 12.01100 ; C in CH3NH-
445 opls_426 1.00800 ; HC in CH3NH- RNH-
446 opls_427 14.00670 ; N in CH3NH-
447 opls_428 1.00800 ; HN in CH3NH-
448 opls_429 12.01100 ; C2 in CH3CH2- RCH2-
449 opls_430 1.00800 ; H in CH3CH2-
450 opls_431 12.01100 ; C1 in CH3CH2-
451 opls_432 1.00800 ; H1 in CH3CH2-
452 opls_433 0.00000 ; LP in CH3CH2-
453 opls_434 15.99940 ; O in OH- Hyroxide O-H = 0.953 A
454 opls_435 1.00800 ; H in OH- JACS 108, 2517 (86)
455 opls_436 0.00000 ; U in UO2+ J Mol Struct 366, 55 (96)
456 opls_437 15.99940 ; O in UO2+ r(U-O) = 1.80 A
457 opls_440 30.97376 ; P in Me2PO4-, Me2PO4H
458 opls_441 15.99940 ; O= in Me2PO4-, Me2PO4H
459 opls_442 15.99940 ; OMe in Me2PO4-, Me2PO4H dimethylphosphate
460 opls_443 12.01100 ; C in Me2PO4-, Me2PO4H dimetylphosphate
461 opls_444 1.00800 ; H in Me2PO4-, Me2PO4H 6-31+G* CHELPG
462 opls_445 30.97376 ; P in MeOPO3--, MeOPO3H2
463 opls_446 15.99940 ; O= in MeOPO3--, MeOPO3H2
464 opls_447 15.99940 ; OMe in MeOPO3--, MeOPO3H2 methyl phosphate
465 opls_448 12.01100 ; C in MeOPO3--, MeOPO3H2 6-31+G* CHELPG
466 opls_449 1.00800 ; H in MeOPO3--, MeOPO3H2
467 opls_450 30.97376 ; P in MePO3Me-, MePO3HMe
468 opls_451 15.99940 ; O= in MePO3Me-, MePO3HMe
469 opls_452 15.99940 ; OMe in MePO3Me-, MePO3HMe methyl
470 opls_453 12.01100 ; C(O) MePO3Me-, MePO3HMe methylphosphonate
471 opls_454 1.00800 ; H(CO) MePO3Me-, MePO3HMe 6-31+G* CHELPG
472 opls_455 12.01100 ; C(P) MePO3Me-, MePO3HMe
473 opls_456 1.00800 ; H(CP) MePO3Me-, MePO3HMe
474 opls_457 12.01100 ; Cipso benzyl methylphosphonate
475 opls_458 12.01100 ; C(O) benzyl methylphosphonate
476 opls_459 1.00800 ; H(CO) benzyl methylphosphonate
477 opls_460 12.01100 ; Cipso methyl benzylphosphonate
478 opls_461 12.01100 ; C(P) methyl benzylphosphonate
479 opls_462 1.00800 ; H(CP) methyl benzylphosphonate
480 opls_463 12.01100 ; Cipso C6H5OPO3(2-) use with #445-#447
481 opls_465 12.01100 ; AA C: esters - for R on C=O, use #280-#282
482 opls_466 15.99940 ; AA =O: esters
483 opls_467 15.99940 ; AA -OR: ester
484 opls_468 12.01100 ; methoxy C in esters - see also #490-#492
485 opls_469 1.00800 ; methoxy Hs in esters
486 opls_470 12.01100 ; Co in benzoic acid
487 opls_471 12.01100 ; Co in methyl benzoate, aryl ester
488 opls_472 12.01100 ; Cipso phenyl ester
489 opls_473 15.99940 ; AA -OR phenyl ester
490 opls_474 32.06000 ; S in sulfonamide, S(=O)2(OR)
491 opls_475 15.99940 ; O in sulfonamide, S(=O)2(OR)
492 opls_476 12.01100 ; CH3 attached to S of sulfonamide
493 opls_477 1.00800 ; H of Me attached to S of sulfonamide
494 opls_478 14.00670 ; N: primary amide of sulfonamide
495 opls_479 1.00800 ; H on N: primary sulfonamide
496 opls_480 14.00670 ; N secondary amide of sulfonamide
497 opls_481 1.00800 ; H on N: secondary sulfonamide
498 opls_482 12.01100 ; alpha CH3-N of sulfonamide
499 opls_483 1.00800 ; H of alpha CH3-N of sulfonamide
500 opls_484 12.01100 ; alpha CH2-N of sulfonamide. Use q=0.45 for CRH-N, q=0.65 for O=N-C-CH-N.
501 opls_485 1.00800 ; H of alpha CH2-N of sulfonamide
502 opls_486 12.01100 ; beta CH3 of N-ethyl sulfonamide
503 opls_487 1.00800 ; H of beta CH3 of N-ethyl sulfonamide
504 opls_488 12.01100 ; benzene C attached to S of sulfonamide
505 opls_490 12.01100 ; C(H2OS) ethyl ester
506 opls_491 12.01100 ; C(HOS) i-pr ester
507 opls_492 12.01100 ; C(OS) t-bu ester
508 opls_493 32.06000 ; S in sulfone
509 opls_494 15.99940 ; O in sulfone
510 opls_496 32.06000 ; sulfoxide - all atom
511 opls_497 15.99940 ; sulfoxide - all atom
512 opls_498 12.01100 ; CH3 all-atom C: sulfoxide
513 opls_499 12.01100 ; CH2 all-atom C: sulfoxide
514 opls_500 12.01100 ; CG in Trp
515 opls_501 12.01100 ; CD C in Trp
516 opls_502 12.01100 ; CE C in Trp
517 opls_503 14.00670 ; NE in Trp
518 opls_504 1.00800 ; H on NE in Trp
519 opls_505 12.01100 ; CB in His
520 opls_506 12.01100 ; CE1 in HID, HIE
521 opls_507 12.01100 ; CD2 in HID, CG in HIE
522 opls_508 12.01100 ; CG in HID, CD2 in HIE
523 opls_509 12.01100 ; CE1 in HIP
524 opls_510 12.01100 ; CG, CD2 in HIP
525 opls_511 14.00670 ; NE in HID, ND in HIE
526 opls_512 14.00670 ; N in HIP
527 opls_513 1.00800 ; H on N in HIP
528 opls_514 12.01100 ; CD1 in TRP
529 opls_515 12.01100 ; all-atom C: CH, isopropyl benzene
530 opls_516 12.01100 ; all-atom C: C, t-butyl benzene
531 opls_517 12.01100 ; vinyl ether HCOR
532 opls_518 12.01100 ; vinyl ether RCOR
533 opls_520 14.00670 ; N in pyridine 6-31G*
534 opls_521 12.01100 ; C1 in pyridine CHELPG
535 opls_522 12.01100 ; C2 in pyridine charges
536 opls_523 12.01100 ; C3 in pyridine for
537 opls_524 1.00800 ; H1 in pyridine 520-619
538 opls_525 1.00800 ; H2 in pyridine
539 opls_526 1.00800 ; H3 in pyridine
540 opls_527 14.00670 ; N in pyrazine
541 opls_528 12.01100 ; C in pyrazine
542 opls_529 1.00800 ; H in pyrazine
543 opls_530 14.00670 ; N in pyrimidine
544 opls_531 12.01100 ; C2 in pyrimidine
545 opls_532 12.01100 ; C4 in pyrimidine
546 opls_533 12.01100 ; C5 in pyrimidine
547 opls_534 1.00800 ; H2 in pyrimidine
548 opls_535 1.00800 ; H4 in pyrimidine
549 opls_536 1.00800 ; H5 in pyrimidine
550 opls_537 14.00670 ; N in pyridazine
551 opls_538 12.01100 ; C3 in pyridazine
552 opls_539 12.01100 ; C4 in pyridazine
553 opls_540 1.00800 ; H3 in pyridazine
554 opls_541 1.00800 ; H4 in pyridazine
555 opls_542 14.00670 ; N in pyrrole
556 opls_543 12.01100 ; C2 in pyrrole
557 opls_544 12.01100 ; C3 in pyrrole
558 opls_545 1.00800 ; H1 in pyrrole
559 opls_546 1.00800 ; H2 in pyrrole
560 opls_547 1.00800 ; H3 in pyrrole
561 opls_548 14.00670 ; N1 in pyrazole
562 opls_549 14.00670 ; N2 in pyrazole
563 opls_550 12.01100 ; C3 in pyrazole
564 opls_551 12.01100 ; C4 in pyrazole
565 opls_552 12.01100 ; C5 in pyrazole
566 opls_553 1.00800 ; H1 in pyrazole
567 opls_554 1.00800 ; H3 in pyrazole
568 opls_555 1.00800 ; H4 in pyrazole
569 opls_556 1.00800 ; H5 in pyrazole
570 opls_557 14.00670 ; N1 in imidazole
571 opls_558 12.01100 ; C2 in imidazole
572 opls_559 14.00670 ; N3 in imidazole
573 opls_560 12.01100 ; C4 in imidazole
574 opls_561 12.01100 ; C5 in imidazole
575 opls_562 1.00800 ; H1 in imidazole
576 opls_563 1.00800 ; H2 in imidazole
577 opls_564 1.00800 ; H4 in imidazole
578 opls_565 1.00800 ; H5 in imidazole
579 opls_566 15.99940 ; O in furan
580 opls_567 12.01100 ; C2 in furan
581 opls_568 12.01100 ; C3 in furan
582 opls_569 1.00800 ; H2 in furan
583 opls_570 1.00800 ; H3 in furan
584 opls_571 15.99940 ; O in oxazole
585 opls_572 12.01100 ; C2 in oxazole
586 opls_573 14.00670 ; N in oxazole
587 opls_574 12.01100 ; C4 in oxazole
588 opls_575 12.01100 ; C5 in oxazole
589 opls_576 1.00800 ; H2 in oxazole
590 opls_577 1.00800 ; H4 in oxazole
591 opls_578 1.00800 ; H5 in oxazole
592 opls_579 15.99940 ; O in isoxazole
593 opls_580 14.00670 ; N in isoxazole
594 opls_581 12.01100 ; C3 in isoxazole
595 opls_582 12.01100 ; C4 in isoxazole
596 opls_583 12.01100 ; C5 in isoxazole
597 opls_584 1.00800 ; H3 in isoxazole
598 opls_585 1.00800 ; H4 in isoxazole
599 opls_586 1.00800 ; H5 in isoxazole
600 opls_587 14.00670 ; N1 in indole
601 opls_588 12.01100 ; C2 in indole
602 opls_589 12.01100 ; C3 in indole
603 opls_590 12.01100 ; C4 in indole
604 opls_591 12.01100 ; C5 in indole
605 opls_592 12.01100 ; C6 in indole
606 opls_593 12.01100 ; C7 in indole
607 opls_594 12.01100 ; C8 in indole
608 opls_595 12.01100 ; C9 in indole
609 opls_596 1.00800 ; H1 in indole
610 opls_597 1.00800 ; H2 in indole
611 opls_598 1.00800 ; H3 in indole
612 opls_599 1.00800 ; H4 in indole
613 opls_600 1.00800 ; H5 in indole
614 opls_601 1.00800 ; H6 in indole
615 opls_602 1.00800 ; H7 in indole
616 opls_603 14.00670 ; N1 in quinoline
617 opls_604 12.01100 ; C2 in quinoline
618 opls_605 12.01100 ; C3 in quinoline
619 opls_606 12.01100 ; C4 in quinoline
620 opls_607 12.01100 ; C5 in quinoline
621 opls_608 12.01100 ; C6 in quinoline
622 opls_609 12.01100 ; C7 in quinoline
623 opls_610 12.01100 ; C8 in quinoline
624 opls_611 12.01100 ; C9 in quinoline
625 opls_612 12.01100 ; C10 in quinoline
626 opls_613 1.00800 ; H2 in quinoline
627 opls_614 1.00800 ; H3 in quinoline
628 opls_615 1.00800 ; H4 in quinoline
629 opls_616 1.00800 ; H5 in quinoline
630 opls_617 1.00800 ; H6 in quinoline
631 opls_618 1.00800 ; H7 in quinoline
632 opls_619 1.00800 ; H8 in quinoline
633 opls_620 14.00670 ; N1 in purine
634 opls_621 12.01100 ; C2 in purine
635 opls_622 14.00670 ; N3 in purine
636 opls_623 12.01100 ; C4 in purine
637 opls_624 12.01100 ; C5 in purine
638 opls_625 12.01100 ; C6 in purine
639 opls_626 14.00670 ; N7 in purine
640 opls_627 12.01100 ; C8 in purine
641 opls_628 14.00670 ; N9 in purine
642 opls_629 1.00800 ; H2 in purine
643 opls_630 1.00800 ; H6 in purine
644 opls_631 1.00800 ; H8 in purine
645 opls_632 1.00800 ; H9 in purine
646 opls_633 32.06000 ; S in thiazole
647 opls_634 12.01100 ; C2 in thiazole
648 opls_635 14.00670 ; N in thiazole
649 opls_636 12.01100 ; C4 in thiazole
650 opls_637 12.01100 ; C5 in thiazole
651 opls_638 1.00800 ; H2 in thiazole
652 opls_639 1.00800 ; H4 in thiazole
653 opls_640 1.00800 ; H5 in thiazole
654 opls_641 14.00670 ; N in 1,3,5-triazine
655 opls_642 12.01100 ; C in 1,3,5-triazine
656 opls_643 1.00800 ; H in 1,3,5-triazine
657 opls_644 12.01100 ; C5 in serotonin
658 opls_645 12.01100 ; C on C3 in serotonin
659 opls_646 14.00670 ; N1,N10 in 1,10-phenanthroline
660 opls_647 12.01100 ; C2,C9 in 1,10-phenanthroline
661 opls_648 12.01100 ; C3,C8 in 1,10-phenanthroline
662 opls_649 12.01100 ; C4,C7 in 1,10-phenanthroline
663 opls_650 12.01100 ; C12,C14 in 1,10-phenanthroline
664 opls_651 12.01100 ; C11,C13 in 1,10-phenanthroline
665 opls_652 12.01100 ; C5 in 1,10-phenanthroline
666 opls_653 1.00800 ; H2,H9 in 1,10-phenanthroline
667 opls_654 1.00800 ; H3,H8 in 1,10-phenanthroline
668 opls_655 1.00800 ; H4,H7 in 1,10-phenanthroline
669 opls_656 1.00800 ; H5,H6 in 1,10-phenanthroline
670 opls_670 12.01100 ; CH3, 2-methyl pyridine
671 opls_671 12.01100 ; CH2, 2-ethyl pyridine
672 opls_672 12.01100 ; CH3, 3-methyl pyridazine
673 opls_673 12.01100 ; CH2, 3-ethyl pyridazine
674 opls_674 12.01100 ; CH3, 4-methyl pyrimidine
675 opls_675 12.01100 ; CH2, 4-ethyl pyrimidine
676 opls_676 12.01100 ; CH3, 2-methyl pyrazine
677 opls_677 12.01100 ; CH2, 2-ethyl pyrazine
678 opls_678 12.01100 ; CH3, 2-methyl pyrrole
679 opls_679 12.01100 ; CH2, 2-ethyl pyrrole
680 opls_680 12.01100 ; CH3, 2-methyl furan
681 opls_681 12.01100 ; CH2, 2-ethyl furan
682 opls_697 0.00000 ; Ac+3 Actinide params -
683 opls_698 0.00000 ; Th+4
684 opls_699 0.00000 ; Am+3 F. van Veggel
685 opls_700 12.01100 ; C+ in t-butyl+ B3LYP/6-31G*
686 opls_701 12.01100 ; C in t-butyl+ charges
687 opls_702 1.00800 ; H in t-butyl+
688 opls_703 0.00000 ; La+3
689 opls_704 0.00000 ; Nd+3 Lanthanide params -
690 opls_705 0.00000 ; Eu+3 F. van Veggel, Chem Eur J 5, 90 (1999).
691 opls_706 0.00000 ; Gd+3
692 opls_707 0.00000 ; Yb+3 see also JPC-A 104, 7659 (2000)
693 opls_708 12.01100 ; C in Cl..CH3..Cl- TS
694 opls_709 35.45300 ; Cl charges: JACS 117,2024 (95)
695 opls_710 1.00800 ; H in Cl..CH3..Cl- TS
696 opls_711 12.01100 ; CH2 C: cyclopropane
697 opls_712 12.01100 ; CHR C: cyclopropane
698 opls_713 12.01100 ; CR2 C: cyclopropane
699 opls_714 12.01100 ; C in C5H5- cyclopentadienyl anion
700 opls_715 1.00800 ; H in C5H5- cyclopentadienyl anion
701 opls_716 12.01100 ; C in C5H5 cyclopentadienyl radical
702 opls_717 1.00800 ; H in C5H5 cyclopentadienyl radical
703 opls_718 12.01100 ; C(F) fluorobenzene
704 opls_719 18.99840 ; F fluorobenzene
705 opls_720 12.01100 ; C(F) hexafluorobenzene
706 opls_721 18.99840 ; F hexafluorobenzene
707 opls_722 79.90400 ; Br alkyl bromide (UA, but probably ok for AA)
708 opls_724 12.01100 ; C(CF3) trifluoromethylbenzene
709 opls_725 12.01100 ; CF3 trifluoromethylbenzene
710 opls_726 18.99840 ; F trifluoromethylbenzene
711 opls_727 12.01100 ; C(F) difluorobenzenes
712 opls_728 18.99840 ; F difluorobenzenes
713 opls_729 12.01100 ; C(Br) bromobenzene
714 opls_730 79.90400 ; Br bromobenzene
715 opls_731 12.01100 ; C(I) iodobenzene - tentative
716 opls_732 126.90450 ; I iodobenzene - tentative
717 opls_733 12.01100 ; all-atom C: CH, cyclopropyl benzene
718 opls_734 32.06000 ; all-atom S: thiophenol (HS is #204)
719 opls_735 12.01100 ; C(S) thiophenol
720 opls_736 12.01100 ; CG of Benzamidine
721 opls_737 12.01100 ; CD of Benzamidine
722 opls_738 12.01100 ; CE of Benzamidine
723 opls_739 12.01100 ; CZ of Benzamidine
724 opls_740 1.00800 ; HD of Benzamidine
725 opls_741 1.00800 ; HE of Benzamidine
726 opls_742 12.01100 ; C+ of Benzamidine
727 opls_743 14.00670 ; N-H2 of Benzamidine
728 opls_744 1.00800 ; H1-N of Benzamidine
729 opls_745 1.00800 ; H2-N of Benzamidine
730 opls_746 1.00800 ; H-CG of Benzamidine
731 opls_747 12.01100 ; CH3 in neutral MeGDN
732 opls_748 12.01100 ; CD of neutral ARG
733 opls_749 14.00670 ; NE of neutral ARG
734 opls_750 14.00670 ; N1 of neutral ARG (HN=CZ)
735 opls_751 14.00670 ; N2 of neutral ARG (H2N-CZ)
736 opls_752 12.01100 ; CZ of neutral ARG
737 opls_753 14.00670 ; N IN RCN nitriles
738 opls_754 12.01100 ; C IN RCN nitriles
739 opls_755 12.01100 ; C of CH3 in CH3CN
740 opls_756 12.01100 ; C of CH2 in RCH2CN
741 opls_757 12.01100 ; C of CH in R2CHCN
742 opls_758 12.01100 ; C of C in R3CCN
743 opls_759 1.00800 ; HC-CT-CN alpha-H in nitriles
744 opls_760 14.00670 ; N in nitro R-NO2
745 opls_761 15.99940 ; O in nitro R-NO2
746 opls_762 12.01100 ; CT-NO2 nitromethane
747 opls_763 1.00800 ; HC-CT-NO2 alpha-H in nitroalkanes
748 opls_764 12.01100 ; CT-NO2 nitroethane
749 opls_765 12.01100 ; CT-NO2 2-nitropropane
750 opls_766 12.01100 ; CT-NO2 2-methyl-2-nitropropane
751 opls_767 14.00670 ; N in nitro Ar-NO2
752 opls_768 12.01100 ; C(NO2) nitrobenzene
753 opls_771 15.99940 ; propylene carbonate O (Luciennes param.)
754 opls_772 12.01100 ; propylene carbonate C=O
755 opls_773 15.99940 ; propylene carbonate OS
756 opls_774 12.01100 ; propylene carbonate C in CH2
757 opls_775 12.01100 ; propylene carbonate C in CH
758 opls_776 12.01100 ; propylene carbonate C in CH3
759 opls_777 1.00800 ; propylene carbonate H in CH2
760 opls_778 1.00800 ; propylene carbonate H in CH
761 opls_779 1.00800 ; propylene carbonate H in CH3
762 opls_781 30.97376 ; phosphonium R4P+
763 opls_782 12.01100 ; CH3PR3+ 6-31G* CHELPG
764 opls_783 12.01100 ; RCH2PR3+
765 opls_784 1.00800 ; H in CH3PR3+
766 opls_785 30.97376 ; P in PF6-
767 opls_786 18.99840 ; F in PF6-
768 opls_787 14.00670 ; N in NO3-
769 opls_788 15.99940 ; O in NO3-
770 opls_795 15.99940 ; O TIP4F Water
771 opls_796 1.00800 ; H TIP4F Water
772 opls_797 0.00000 ; M TIP4F Water
773 opls_900 14.00670 ; N primary amines
774 opls_901 14.00670 ; N secondary amines, aziridine N1
775 opls_902 14.00670 ; N tertiary amines
776 opls_903 12.01100 ; CH3(N) primary aliphatic amines, H(C) is #911
777 opls_904 12.01100 ; CH3(N) secondary aliphatic amines, H(C) is #911
778 opls_905 12.01100 ; CH3(N) tertiary aliphatic amines, H(C) is #911
779 opls_906 12.01100 ; CH2(N) primary aliphatic amines, H(C) is #911
780 opls_906B 12.01100 ; CA in GLY-NH2 N-terminus
781 opls_907 12.01100 ; CH2(N) secondary aliphatic amines, aziridine C2,C3H
782 opls_908 12.01100 ; CH2(N) tertiary aliphatic amines, H(C) is #911
783 opls_909 1.00800 ; H(N) primary amines
784 opls_910 1.00800 ; H(N) secondary amines
785 opls_911 1.00800 ; H(C) for C bonded to N in amines, diamines (aziridine H2,H3)
786 opls_912 12.01100 ; CH primary isopropyl amine
787 opls_912B 12.01100 ; CA in NH2 N-terminus. All AA except GLY, PRO
788 opls_913 12.01100 ; C primary t-butyl amine
789 opls_914 12.01100 ; CH secondary isopropyl amine
790 opls_915 12.01100 ; CH tertiary isopropyl amine
791 opls_916 12.01100 ; C(NH2) aniline
792 opls_917 12.01100 ; C(NH2) N-methylaniline
793 opls_918 12.01100 ; C(NH2) N,N-dimethylaniline
794 opls_925 12.01100 ; alkyne RC%CH terminal C acetylene
795 opls_926 1.00800 ; alkyne RC%CH terminal H
796 opls_927 12.01100 ; alkyne RC%CH C2 R-with 2 or 3 H
797 opls_928 12.01100 ; alkyne RC%CH C2 R-with 1 H
798 opls_929 12.01100 ; alkyne RC%CH C2 R-with no H or R=Phenyl
799 opls_930 1.00800 ; alkyne RC%CH H on C3 (for C3 use #135-#139)
800 opls_931 12.01100 ; alkyne RC%CR
801 opls_940 14.00670 ; N (R3NH+)
802 opls_941 1.00800 ; H (R3NH+)
803 opls_942 12.01100 ; C in CH3NHR2+
804 opls_943 12.01100 ; C in RCH2NHR2+
805 opls_944 12.01100 ; C in R2CHNHR2+
806 opls_945 12.01100 ; C in R3CNHR2+
807 opls_950 1.00800 ; glycine zwit. 6-31G* CHELPG charges
808 opls_951 12.01100 ; glycine zwit. 6-31G* CHELPG charges
809 opls_952 12.01100 ; glycine zwit. 6-31G* CHELPG charges
810 opls_953 14.00670 ; glycine zwit. 6-31G* CHELPG charges
811 opls_954 15.99940 ; glycine zwit. 6-31G* CHELPG charges
812 opls_955 1.00800 ; glycine zwit. 6-31G* CHELPG charges
813 opls_956 18.99840 ; F in monoalkyl fluorides (tentative)
814 opls_957 12.01100 ; RCH2F in monoalkyl fluorides (tentative)
815 opls_958 1.00800 ; H in RCHF in monoalkyl fluorides (tentative)
816 opls_959 12.01100 ; R2CHF in monoalkyl fluorides (tentative)
817 opls_960 12.01100 ; R3CF in monoalkyl fluorides (tentative)
818 opls_961 12.01100 ; CF3 perfluoroalkanes
819 opls_962 12.01100 ; CF2 perfluoroalkanes
820 opls_963 12.01100 ; CF perfluoroalkanes
821 opls_964 12.01100 ; CF4
822 opls_965 18.99840 ; F: perfluoroalkanes
823 MNH3 0.0 ; Dummy mass in rigid tetraedrical NH3 group
824 MNH2 0.0 ; Dummy mass in rigid umbrella-shaped NH2 group
825 MCH3A 0.0 ; Dummy mass in rigid tetraedrical CH3 group
826 MCH3B 0.0 ; Dummy mass in rigid tetraedrical CH3 group
827 MW 0.0 ; Dummy mass in rigid tyrosine rings
828 DUM 0.0 ; Dummy mass in TIP4P etc.