; OPLS atom types and masses.
; Atom types are named opls_X, where X is the OPLS number.
; The opls_ prefix is to avoid users confusing atom types
; (always prefixed) with atom numbers in molecules (never prefixed).
;
; Types 1-134 are from the united-atom OPLS, which can be
; useful for solvents and/or CH2 optimizations (e.g. in lipids).
; Explicit all-atom parameters start with opls_135.
; Note: For UA amide parameters -
; NMA - types 1,2,3,4,7,39
; Formamide 131,2,12,13
; DMF 131,2,3,132
; Acetamide 1,2,7,12,13
;
; Types 1-65 are united-atom parameters for proteins,
; see JACS 110, 1657 (1988).
;
opls_001 12.01100 ;
opls_002 15.99940 ;
opls_003 14.00670 ;
opls_004 1.00800 ;
opls_005 14.02700 ;
opls_006 13.01900 ;
opls_007 15.03500 ;
opls_008 13.01900 ;
opls_009 14.02700 ;
opls_010 15.03500 ;
opls_011 12.01100 ;
opls_012 14.00670 ;
opls_013 1.00800 ;
opls_014 13.01900 ;
opls_015 14.02700 ;
opls_016 14.02700 ;
opls_017 12.01100 ;
opls_018 15.99940 ;
opls_019 14.02700 ;
opls_020 14.00670 ;
opls_021 1.00800 ;
opls_022 14.02700 ;
opls_023 15.99940 ;
opls_024 1.00800 ;
opls_025 13.01900 ;
opls_026 12.01100 ;
opls_027 14.02700 ;
opls_028 14.02700 ;
opls_029 13.01900 ;
opls_030 13.01900 ;
opls_031 14.02700 ;
opls_032 32.06000 ;
opls_033 1.00800 ;
opls_034 14.02700 ;
opls_035 32.06000 ;
opls_036 15.03500 ;
opls_037 14.02700 ;
opls_038 32.06000 ;
opls_039 15.03500 ;
opls_040 14.00670 ;
opls_041 1.00800 ;
opls_042 14.00670 ;
opls_043 12.01100 ;
opls_044 12.01100 ;
opls_045 12.01100 ;
opls_046 14.00670 ;
opls_047 1.00800 ;
opls_048 12.01100 ;
opls_049 12.01100 ;
opls_050 12.01100 ;
opls_051 14.00670 ;
opls_052 1.00800 ;
opls_053 12.01100 ;
opls_054 14.00670 ;
opls_055 1.00800 ;
opls_056 14.02700 ;
opls_057 14.02700 ;
opls_058 12.01100 ; C in COOR ester JPC3315(91)
opls_059 15.99940 ; O= in COOR ester
opls_060 13.01900 ;
opls_061 14.02700 ;
opls_062 15.99940 ; O- in COOR ester
opls_063 15.03500 ; CH3 in COOCH3
opls_064 12.01100 ;
opls_065 15.03500 ;
opls_066 16.04300 ; CH4 JACS,106,6638 (1984)
opls_067 15.03500 ; CH3 (C1) ETHANE
opls_068 15.03500 ; CH3 (C2) N-ALKANES
opls_069 15.03500 ; CH3 (C3) ISOBUTANE
opls_070 15.03500 ; CH3 (C4) NEOPENTANE
opls_071 14.02700 ; CH2 (SP3) ALKANES
opls_072 14.02700 ; CH2 (SP2) 1-ALKENES
opls_073 13.01900 ; CH (SP3) ISOBUTANE
opls_074 13.01900 ; CH (SP2) 2-ALKENES
opls_075 13.01900 ; CH (AROM) BENZENOID united atom
opls_076 12.01100 ; C (SP3) NEOPENTANE
opls_077 12.01100 ; C (SP2) ISOBUTENE
opls_078 15.99940 ; O ALCOHOLS JPC,90,1276 (1986)
opls_079 1.00800 ; H(O) ALCOHOLS JPC,90,1276 (1986)
opls_080 15.03500 ; CH3 IN METHANOL JPC,90,1276 (1986)
opls_081 14.02700 ; CH2 IN ETHANOL JPC,90,1276 (1986)
opls_082 32.06000 ; S IN H2S JPC,90,6379 (1986)
opls_083 32.06000 ; S IN RSH JPC,90,6379 (1986)
opls_084 32.06000 ; S IN RSR JPC,90,6379 (1986)
opls_085 32.06000 ; S IN RSSR JPC,90,6379 (1986)
opls_086 1.00800 ; H IN H2S JPC,90,6379 (1986)
opls_087 1.00800 ; H(S) IN RSH JPC,90,6379 (1986)
opls_088 15.03500 ; CH3 IN CH3SH JPC,90,6379 (1986)
opls_089 14.02700 ; CH2 IN CH3CH2SH JPC,90,6379 (1986)
opls_090 15.03500 ; CH3 IN CH3SR JPC,90,6379 (1986)
opls_091 14.02700 ; CH2 IN RCH2SR JPC,90,6379 (1986)
opls_092 15.03500 ; CH3 IN CH3SSR JPC,90,6379 (1986)
opls_093 14.02700 ; CH2 IN RCH2SSR JPC,90,6379 (1986)
opls_094 14.00670 ; N IN CH3CN Mol.Phys.,63,547 (1988)
opls_095 12.01100 ; C IN CH3CN Mol.Phys.,63,547 (1988)
opls_096 15.03500 ; CH3 IN CH3CN Mol.Phys.,63,547 (1988)
opls_097 39.94800 ; Argon from Verlet & Weis Mol.Phys.,24,1013 (1972) For Ne and He,
opls_098 83.79800 ; Krypton from Verlet & Weis Mol.Phys.,24,1013 (1972) see types 129,130.
opls_099 131.29300 ; Xenon from Verlet & Weis Mol.Phys.,24,1013 (1972)
opls_101 14.00670 ; N (NH4+) JPC,90,2174 (1986)
opls_102 14.00670 ; N (RNH3+) JPC,90,2174 (1986)
opls_103 14.00670 ; N (R4N+) JPC,90,2174 (1986)
opls_104 1.00800 ; H (NH4+) JPC,90,2174 (1986)
opls_105 1.00800 ; H (RNH3+) JPC,90,2174 (1986)
opls_106 15.03500 ; United-atom CH3 (CH3NH3+) JPC 90,2174 (1986)
opls_107 15.03500 ; United-atom CH3 ((CH3)4N+) JPC 90,2174 (1986)
opls_108 15.99940 ; United-atom Ether O JCC,11,958 (1990)
opls_109 15.03500 ; United-atom Ether CH3 (-O) JCC,11,958 (1990)
opls_110 14.02700 ; United-atom Ether CH2 (-O) JCC,11,958 (1990)
opls_111 15.99940 ; O TIP3P Water
opls_112 1.00800 ; H TIP3P Water
opls_113 15.99940 ; O TIP4P Water
opls_114 1.00800 ; H TIP4P Water
opls_115 0.00000 ; M TIP4P Water
opls_116 15.99940 ; O SPC Water
opls_117 1.00800 ; H SPC Water
opls_118 15.99940 ; O TIP5P Water
opls_119 1.00800 ; H TIP5P Water
opls_120 0.00000 ; L TIP5P Water
opls_122 12.01100 ; C CCl4
opls_123 35.45300 ; Cl CCl4
opls_124 32.06000 ; S in UA DMSO
opls_125 15.99940 ; O in UA DMSO
opls_126 15.03500 ; CH3 in UA DMSO
opls_127 14.00670 ; Updated ammonia parameters - JPC B 2001, 105, 6474
opls_128 1.00800 ; Updated ammonia parameters - JPC B 2001, 105, 6474
opls_129 20.17970 ; Neon Hirschfelder (Wiley,1954)
opls_130 4.00260 ; Helium Hirschfelder (Wiley,1954)
opls_131 12.01100 ; C in C=O for UA formamide, DMF.
opls_132 15.03500 ; CH3 in HCON(CH3)2 DMF
opls_135 12.01100 ; alkane CH3
opls_136 12.01100 ; alkane CH2
opls_137 12.01100 ; alkane CH
opls_138 12.01100 ; alkane CH4
opls_139 12.01100 ; alkane C
opls_140 1.00800 ; alkane H.
opls_141 12.01100 ; alkene C (R2-C=)
opls_142 12.01100 ; alkene C (RH-C=)
opls_143 12.01100 ; alkene C (H2-C=)
opls_144 1.00800 ; alkene H (H-C=)
opls_145 12.01100 ; Benzene C - 12 site JACS,112,4768-90. Use #145B for biphenyl
opls_145B 12.01100 ; Biphenyl C1
opls_146 1.00800 ; Benzene H - 12 site.
opls_147 12.01100 ; Naphthalene fusion C (C9)
opls_148 12.01100 ; C: CH3, toluene
opls_149 12.01100 ; C: CH2, ethyl benzene
opls_150 12.01100 ; diene =CH-CH=; use #178 for =CR-CR=
opls_151 35.45300 ; Cl in alkyl chlorides
opls_152 12.01100 ; RCH2Cl in alkyl chlorides
opls_153 1.00800 ; H in RCH2Cl in alkyl chlorides
opls_154 15.99940 ; all-atom O: mono alcohols
opls_155 1.00800 ; all-atom H(O): mono alcohols, OP(=O)2
opls_156 1.00800 ; all-atom H(C): methanol
opls_157 12.01100 ; all-atom C: CH3 & CH2, alcohols
opls_158 12.01100 ; all-atom C: CH, alcohols
opls_159 12.01100 ; all-atom C: C, alcohols
opls_160 12.01100 ; CH2 Trifluoroethanol
opls_161 12.01100 ; CF3 Trifluoroethanol
opls_162 15.99940 ; OH Trifluoroethanol
opls_163 1.00800 ; HO Trifluoroethanol
opls_164 18.99840 ; F Trifluoroethanol
opls_165 1.00800 ; H Trifluoroethanol
opls_166 12.01100 ; C(OH) phenol Use with all
opls_167 15.99940 ; O phenol atom C, H 145 & 146
opls_168 1.00800 ; H phenol
opls_169 15.99940 ; O: diols
opls_170 1.00800 ; H(O): diols
opls_171 15.99940 ; O: triols
opls_172 1.00800 ; H(O): triols
opls_173 12.01100 ; C(H2OH): triols
opls_174 12.01100 ; C(HROH): triols
opls_175 12.01100 ; C(R2OH): triols
opls_176 1.00800 ; H(CXOH): triols
opls_178 12.01100 ; diene =CR-CR=; use #150 for =CH-CH=
opls_179 15.99940 ; O: anisole
opls_180 15.99940 ; O: dialkyl ether
opls_181 12.01100 ; C(H3OR): methyl ether
opls_182 12.01100 ; C(H2OR): ethyl ether
opls_183 12.01100 ; C(HOR): i-Pr ether, allose
opls_184 12.01100 ; C(OR): t-Bu ether
opls_185 1.00800 ; H(COR): alpha H ether
opls_186 15.99940 ; O: acetal ether
opls_187 15.99940 ; O(H): hemiacetal
opls_188 1.00800 ; H(O): hemiacetal
opls_189 12.01100 ; C(H2O2): acetal OCH2O
opls_190 1.00800 ; H(CHO2): acetal OCH2O
opls_191 12.01100 ; C(H2O2): hemiacetal OCH2OH
opls_192 1.00800 ; H(CHO2): hemiacetal OCH2OH
opls_193 12.01100 ; C(HCO2): acetal OCHRO
opls_194 1.00800 ; H(CHO2): acetal OCHRO
opls_195 12.01100 ; C(HCO2): hemiacetal OCHROH
opls_196 1.00800 ; H(C2O2): hemiacetal OCHROH
opls_197 12.01100 ; C(C2O2): acetal OCRRO
opls_198 12.01100 ; C(C2O2): hemiacetal OCRROH
opls_199 12.01100 ; C(O,Me): anisole
opls_200 32.06000 ; all-atom S: thiols
opls_201 32.06000 ; S IN H2S JPC,90,6379 (1986)
opls_202 32.06000 ; all-atom S: sulfides, S=C
opls_203 32.06000 ; all-atom S: disulfides
opls_204 1.00800 ; all-atom H(S): thiols
opls_205 1.00800 ; H IN H2S JPC,90,6379 (1986)
opls_206 12.01100 ; all-atom C: CH2, thiols
opls_207 12.01100 ; all-atom C: CH, thiols
opls_208 12.01100 ; all-atom C: C, thiols
opls_209 12.01100 ; all-atom C: CH3, sulfides
opls_210 12.01100 ; all-atom C: CH2, sulfides
opls_211 12.01100 ; all-atom C: CH, sulfides
opls_212 12.01100 ; all-atom C: C, sulfides
opls_213 12.01100 ; all-atom C: CH3, disulfides
opls_214 12.01100 ; all-atom C: CH2, disulfides
opls_215 12.01100 ; all-atom C: CH, disulfides
opls_216 12.01100 ; all-atom C: C, disulfides
opls_217 12.01100 ; all-atom C: CH3, methanethiol
opls_218 12.01100 ; C in CH2OH - benzyl alcohols
opls_219 12.01100 ; C in CHROH - benzyl alcohols
opls_220 12.01100 ; C in CR2OH - benzyl alcohols
opls_221 12.01100 ; C(CH2OH) - benzyl alcohols
opls_222 32.06000 ; S in thioanisoles
opls_223 12.01100 ; C in RCH2NH2. Use #223B for AA Calpha.
opls_223B 12.01100 ; Gly Calpha
opls_224 12.01100 ; C in R2CHNH2. Use #224B for AA Calpha.
opls_224B 12.01100 ; Calpha in most AA (except Gly,Pro,Aib)
opls_225 12.01100 ; C in R3CNH2. Use #225B for AA Calpha.
opls_225B 12.01100 ; Aib Calpha.
opls_226 35.45300 ; chloroalkene Cl (ClH-C=) - see also #398
opls_227 12.01100 ; chloroalkene C (ClH-C=)
opls_228 12.01100 ; C(SMe) thioanisole
opls_229 12.01100 ; C on N: secondary N-CHR2 amide
opls_230 12.01100 ; C on N: secondary N-CR3 amide
opls_231 12.01100 ; C: C=O in benzophenone
opls_232 12.01100 ; C: C=O in benzaldehyde,acetophenone (CH)
opls_233 12.01100 ; C: C=O in acetophenone (CMe)
opls_234 12.01100 ; C: C=O in benzamide
opls_235 12.01100 ; C=O in amide, dmf, peptide bond
opls_236 15.99940 ; O: C=O in amide. Acyl R on C in amide is neutral -
opls_237 14.00670 ; N: primary amide. use alkane parameters.
opls_238 14.00670 ; N: secondary amide, peptide bond (see #279 for formyl H)
opls_239 14.00670 ; N: tertiary amide
opls_240 1.00800 ; H on N: primary amide
opls_241 1.00800 ; H on N: secondary amide
opls_242 12.01100 ; C on N: secondary N-Me amide
opls_243 12.01100 ; C on N: tertiary N-Me amide
opls_244 12.01100 ; C on N: secondary N-CH2R amide
opls_245 12.01100 ; C on N: tertiary N-CH2R amide, Pro CD
opls_246 12.01100 ; C on N: tertiary N-CHR2 amide, Pro CA
opls_247 12.01100 ; C in O=C(NH2)2 Urea
opls_248 15.99940 ; O in O=C(NH2)2 Urea Isr. J. Chem
opls_249 14.00670 ; N in O=C(NH2)2 Urea 33, 323 (93)
opls_250 1.00800 ; H in O=C(NH2)2 Urea
opls_251 14.00670 ; N in imide
opls_252 12.01100 ; C(=O) in imide
opls_253 15.99940 ; O in imide
opls_254 1.00800 ; H(N) in imide
opls_255 1.00800 ; H(C) in formimide
opls_256 12.01100 ; C in CH3 imide
opls_257 12.01100 ; C in RCH2 imide
opls_258 12.01100 ; C in R2CH imide
opls_259 12.01100 ; C in R3C imide
opls_260 12.01100 ; C(CN) benzonitrile
opls_261 12.01100 ; C(N) benzonitrile
opls_262 14.00670 ; N benzonitrile
opls_263 12.01100 ; C(Cl) chlorobenzene
opls_264 35.45300 ; Cl chlorobenzene
opls_265 14.00670 ; N: N-phenylacetamide
opls_266 12.01100 ; ipso C in N-phenylacetamide
opls_267 12.01100 ; Co in CCOOH carboxylic acid
opls_268 15.99940 ; Oh in CCOOH R in RCOOH is
opls_269 15.99940 ; Oc in CCOOH neutral; use #135-#140
opls_270 1.00800 ; H in CCOOH
opls_271 12.01100 ; C in COO- carboxylate
opls_272 15.99940 ; O: O in COO- carboxylate,peptide terminus
opls_273 12.01100 ; C: CH3, carboxylate ion
opls_274 12.01100 ; C: CH2, carboxylate ion
opls_275 12.01100 ; C: CH, carboxylate ion
opls_276 12.01100 ; C: C, carboxylate ion
opls_277 12.01100 ; AA C: aldehyde - for C-alpha use #135-#139
opls_278 15.99940 ; AA O: aldehyde
opls_279 1.00800 ; AA H-alpha in aldehyde & formamide
opls_280 12.01100 ; AA C: ketone - for C-alpha use #135-#139
opls_281 15.99940 ; AA O: ketone
opls_282 1.00800 ; AA H on C-alpha in ketone & aldehyde
opls_283 12.01100 ; CA on C-terminal ALA,CYS,SER,THR,HIS,ASP,ASN
opls_284 12.01100 ; CA on C-terminal GLY
opls_285 12.01100 ; CA on C-terminal PRO
opls_286 14.00670 ; N (NH4+) JPC,90,2174 (1986)
opls_287 14.00670 ; N (RNH3+) JPC,90,2174 (1986)
opls_288 14.00670 ; N (R4N+) JPC,90,2174 (1986)
opls_289 1.00800 ; H (NH4+) JPC,90,2174 (1986)
opls_290 1.00800 ; H (RNH3+) JPC,90,2174 (1986)
opls_291 12.01100 ; C in CH3NH3+
opls_292 12.01100 ; C in RCH2NH3+
opls_292B 12.01100 ; CA in GLY-NH3+ N-term.
opls_293 12.01100 ; C in R2CHNH3+
opls_293B 12.01100 ; CA in NH3+ N-term, All AA except GLY & PRO
opls_294 12.01100 ; C in R3CNH3+
opls_295 12.01100 ; AA C-alpha on N-term PRO
opls_296 12.01100 ; AA:C-delta in N-term PRO NH2+
opls_297 12.01100 ; CT in CH3NH2+R
opls_298 12.01100 ; AA C-alpha in Gly zwitterion
opls_299 12.01100 ; AA C-alpha in Ala zwitterion
opls_300 14.00670 ; N: guanidinium NH2
opls_301 1.00800 ; H: guanidinium NH2
opls_302 12.01100 ; C: guanidinium C+
opls_303 14.00670 ; N: guanidinium NHR
opls_304 1.00800 ; H: guanidinium NHR
opls_305 12.01100 ; C: CH3, methylguanidinium
opls_306 12.01100 ; C: CH3, ethylguanidinium
opls_307 12.01100 ; C: CH2(D), ARG, ethylguanidinium
opls_308 12.01100 ; C: CH2(G), ARG
opls_309 14.00670 ; N (R2NH2+), N-terminal PRO NH2+
opls_310 1.00800 ; H (R2NH2+)
opls_311 14.00670 ; DAP N1 (Diaminopyridine)
opls_312 12.01100 ; DAP C2
opls_313 14.00670 ; DAP N-amine
opls_314 1.00800 ; DAP H-amine
opls_315 12.01100 ; DAP C3
opls_316 1.00800 ; DAP H3
opls_317 12.01100 ; DAP C4
opls_318 1.00800 ; DAP H4
opls_319 14.00670 ; Uracil & Thymine N1 - use #319B for nucleoside
opls_319B 14.00670 ; Uracil & Thymine N1 - only for nucleoside
opls_320 12.01100 ; Uracil & Thymine C2
opls_321 14.00670 ; Uracil & Thymine N3
opls_322 12.01100 ; Uracil & Thymine C4
opls_323 12.01100 ; Uracil & Thymine C5
opls_324 12.01100 ; Uracil & Thymine C6
opls_325 1.00800 ; Uracil & Thymine H-N1
opls_326 15.99940 ; Uracil O-C2
opls_327 1.00800 ; Uracil H-N3
opls_328 15.99940 ; Uracil O-C4
opls_329 1.00800 ; Uracil H-C5
opls_330 1.00800 ; Uracil H-C6
opls_331 12.01100 ; Thymine C-C5
opls_332 1.00800 ; Thymine H-CC5
opls_333 14.00670 ; Cytosine N1 -use #333B for nucleoside
opls_333B 14.00670 ; Cytosine N1 - for nucleoside
opls_334 12.01100 ; Cytosine C2
opls_335 14.00670 ; Cytosine N3
opls_336 12.01100 ; Cytosine C4 Nucleotide base
opls_337 12.01100 ; Cytosine C5 parameters:
opls_338 12.01100 ; Cytosine C6 JACS,113,2810(1991)
opls_339 1.00800 ; Cytosine H-N1
opls_340 15.99940 ; Cytosine O-C2
opls_341 14.00670 ; Cytosine N-C4
opls_342 1.00800 ; Cytosine H-NC4/N3
opls_343 1.00800 ; Cytosine H-NC4/C5
opls_344 1.00800 ; Cytosine H-C5
opls_345 1.00800 ; Cytosine H-C6
opls_346 14.00670 ; Adenine N1
opls_347 12.01100 ; Adenine C2
opls_348 14.00670 ; Adenine N3
opls_349 12.01100 ; Adenine C4
opls_350 12.01100 ; Adenine C5
opls_351 12.01100 ; Adenine C6
opls_352 14.00670 ; Adenine & Guanine N7
opls_353 12.01100 ; Adenine & Guanine C8
opls_354 14.00670 ; Adenine & Guanine N9 - use #354B for nucleoside
opls_354B 14.00670 ; Adenine & Guanine N9 - nucleoside only
opls_355 1.00800 ; Adenine & Guanine H-C2
opls_356 14.00670 ; Adenine & Guanine N-C6
opls_357 1.00800 ; Adenine & Guanine H-NC6/N1
opls_358 1.00800 ; Adenine & Guanine H-NC6/C5
opls_359 1.00800 ; Adenine & Guanine H-C8 Guanine
opls_360 1.00800 ; Adenine & Guanine H-N9 Guanine
opls_361 14.00670 ; Guanine N1
opls_362 12.01100 ; Guanine C2
opls_363 14.00670 ; Guanine N3
opls_364 12.01100 ; Guanine C4
opls_365 12.01100 ; Guanine C5
opls_366 12.01100 ; Guanine C6
opls_367 1.00800 ; Guanine H-N1
opls_368 14.00670 ; Guanine N-C2
opls_369 1.00800 ; Guanine H-NC2
opls_370 15.99940 ; Guanine O-C6
opls_371 12.01100 ; 9-Me Adenine or Guanine C-N9
opls_372 1.00800 ; 9-Me Adenine or Guanine H-CN9
opls_373 12.01100 ; 1-Me Uracil or Thymine C-N1
opls_374 1.00800 ; 1-Me Uracil or Thymine H-CN1
opls_375 12.01100 ; 1-Me Cytosine C-N1
opls_376 1.00800 ; 1-Me Cytosine H-CN1
opls_377 14.00670 ; CytH+ N1 Use #377B for nucleoside.
opls_377B 14.00670 ; CytH+ N1 - nucleoside only
opls_378 12.01100 ; CytH+ C2
opls_379 14.00670 ; CytH+ N3 Protonated cytosine.
opls_380 12.01100 ; CytH+ C4
opls_381 12.01100 ; CytH+ C5
opls_382 12.01100 ; CytH+ C6
opls_383 1.00800 ; CytH+ H-N1
opls_384 15.99940 ; CytH+ O-C2
opls_385 1.00800 ; CytH+ H-N3
opls_386 14.00670 ; CytH+ N-C4
opls_387 1.00800 ; CytH+ H-NC4/N3
opls_388 1.00800 ; CytH+ H-NC4/C5
opls_389 1.00800 ; CytH+ H-C5
opls_390 1.00800 ; CytH+ H-C6
opls_391 12.01100 ; 1-Me CytH+ C-N1
opls_392 1.00800 ; 1-Me CytH+ H-CN1
opls_393 30.97376 ; P dimethylphosphate anion UA - see #440 for AA
opls_394 15.99940 ; O(=) dimethylphosphate anion UA - see #440 for AA
opls_395 15.99940 ; O(-) dimethylphosphate anion UA - see #440 for AA
opls_396 12.01100 ; C in CH3 dimethylphosphate anion UA - see #440 for AA
opls_400 18.99840 ; F- JACS 106, 903 (1984)
opls_401 35.45300 ; Cl- JACS 106, 903 (1984)
opls_402 79.90400 ; Br- JACS 107, 7793(1985)
opls_403 126.90450 ; I- JACS 120, 5104(1998)
opls_404 6.94100 ; Li+ JACS 106, 903 (1984)
opls_405 22.98977 ; Na+ JACS 106, 903 (1984)
opls_406 6.94100 ; Li+
opls_407 22.98977 ; Na+ Aqvists cation
opls_408 39.09830 ; K+ parameters:
opls_409 85.46780 ; Rb+ JPC,94, 8021 (90)
opls_410 132.90540 ; Cs+
opls_411 24.30500 ; Mg++
opls_412 40.08000 ; Ca++
opls_413 87.62000 ; Sr++
opls_414 137.33000 ; Ba++
opls_415 12.01100 ; C in CH3S- thiolate
opls_416 1.00800 ; H in CH3S-
opls_417 32.06000 ; S in CH3S-
opls_418 12.01100 ; C in CH3O- alkoxide
opls_419 1.00800 ; H in CH3O-
opls_420 15.99940 ; O in CH3O-
opls_421 12.01100 ; C1 in CH2CN- RCN-
opls_422 1.00800 ; H in CH2CN-
opls_423 12.01100 ; C2 in CH2CN- JACS 111,4190 (89)
opls_424 14.00670 ; N in CH2CN-
opls_425 12.01100 ; C in CH3NH-
opls_426 1.00800 ; HC in CH3NH- RNH-
opls_427 14.00670 ; N in CH3NH-
opls_428 1.00800 ; HN in CH3NH-
opls_429 12.01100 ; C2 in CH3CH2- RCH2-
opls_430 1.00800 ; H in CH3CH2-
opls_431 12.01100 ; C1 in CH3CH2-
opls_432 1.00800 ; H1 in CH3CH2-
opls_433 0.00000 ; LP in CH3CH2-
opls_434 15.99940 ; O in OH- Hyroxide O-H = 0.953 A
opls_435 1.00800 ; H in OH- JACS 108, 2517 (86)
opls_436 0.00000 ; U in UO2+ J Mol Struct 366, 55 (96)
opls_437 15.99940 ; O in UO2+ r(U-O) = 1.80 A
opls_440 30.97376 ; P in Me2PO4-, Me2PO4H
opls_441 15.99940 ; O= in Me2PO4-, Me2PO4H
opls_442 15.99940 ; OMe in Me2PO4-, Me2PO4H dimethylphosphate
opls_443 12.01100 ; C in Me2PO4-, Me2PO4H dimetylphosphate
opls_444 1.00800 ; H in Me2PO4-, Me2PO4H 6-31+G* CHELPG
opls_445 30.97376 ; P in MeOPO3--, MeOPO3H2
opls_446 15.99940 ; O= in MeOPO3--, MeOPO3H2
opls_447 15.99940 ; OMe in MeOPO3--, MeOPO3H2 methyl phosphate
opls_448 12.01100 ; C in MeOPO3--, MeOPO3H2 6-31+G* CHELPG
opls_449 1.00800 ; H in MeOPO3--, MeOPO3H2
opls_450 30.97376 ; P in MePO3Me-, MePO3HMe
opls_451 15.99940 ; O= in MePO3Me-, MePO3HMe
opls_452 15.99940 ; OMe in MePO3Me-, MePO3HMe methyl
opls_453 12.01100 ; C(O) MePO3Me-, MePO3HMe methylphosphonate
opls_454 1.00800 ; H(CO) MePO3Me-, MePO3HMe 6-31+G* CHELPG
opls_455 12.01100 ; C(P) MePO3Me-, MePO3HMe
opls_456 1.00800 ; H(CP) MePO3Me-, MePO3HMe
opls_457 12.01100 ; Cipso benzyl methylphosphonate
opls_458 12.01100 ; C(O) benzyl methylphosphonate
opls_459 1.00800 ; H(CO) benzyl methylphosphonate
opls_460 12.01100 ; Cipso methyl benzylphosphonate
opls_461 12.01100 ; C(P) methyl benzylphosphonate
opls_462 1.00800 ; H(CP) methyl benzylphosphonate
opls_463 12.01100 ; Cipso C6H5OPO3(2-) use with #445-#447
opls_465 12.01100 ; AA C: esters - for R on C=O, use #280-#282
opls_466 15.99940 ; AA =O: esters
opls_467 15.99940 ; AA -OR: ester
opls_468 12.01100 ; methoxy C in esters - see also #490-#492
opls_469 1.00800 ; methoxy Hs in esters
opls_470 12.01100 ; Co in benzoic acid
opls_471 12.01100 ; Co in methyl benzoate, aryl ester
opls_472 12.01100 ; Cipso phenyl ester
opls_473 15.99940 ; AA -OR phenyl ester
opls_474 32.06000 ; S in sulfonamide, S(=O)2(OR)
opls_475 15.99940 ; O in sulfonamide, S(=O)2(OR)
opls_476 12.01100 ; CH3 attached to S of sulfonamide
opls_477 1.00800 ; H of Me attached to S of sulfonamide
opls_478 14.00670 ; N: primary amide of sulfonamide
opls_479 1.00800 ; H on N: primary sulfonamide
opls_480 14.00670 ; N secondary amide of sulfonamide
opls_481 1.00800 ; H on N: secondary sulfonamide
opls_482 12.01100 ; alpha CH3-N of sulfonamide
opls_483 1.00800 ; H of alpha CH3-N of sulfonamide
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.
opls_485 1.00800 ; H of alpha CH2-N of sulfonamide
opls_486 12.01100 ; beta CH3 of N-ethyl sulfonamide
opls_487 1.00800 ; H of beta CH3 of N-ethyl sulfonamide
opls_488 12.01100 ; benzene C attached to S of sulfonamide
opls_490 12.01100 ; C(H2OS) ethyl ester
opls_491 12.01100 ; C(HOS) i-pr ester
opls_492 12.01100 ; C(OS) t-bu ester
opls_493 32.06000 ; S in sulfone
opls_494 15.99940 ; O in sulfone
opls_496 32.06000 ; sulfoxide - all atom
opls_497 15.99940 ; sulfoxide - all atom
opls_498 12.01100 ; CH3 all-atom C: sulfoxide
opls_499 12.01100 ; CH2 all-atom C: sulfoxide
opls_500 12.01100 ; CG in Trp
opls_501 12.01100 ; CD C in Trp
opls_502 12.01100 ; CE C in Trp
opls_503 14.00670 ; NE in Trp
opls_504 1.00800 ; H on NE in Trp
opls_505 12.01100 ; CB in His
opls_506 12.01100 ; CE1 in HID, HIE
opls_507 12.01100 ; CD2 in HID, CG in HIE
opls_508 12.01100 ; CG in HID, CD2 in HIE
opls_509 12.01100 ; CE1 in HIP
opls_510 12.01100 ; CG, CD2 in HIP
opls_511 14.00670 ; NE in HID, ND in HIE
opls_512 14.00670 ; N in HIP
opls_513 1.00800 ; H on N in HIP
opls_514 12.01100 ; CD1 in TRP
opls_515 12.01100 ; all-atom C: CH, isopropyl benzene
opls_516 12.01100 ; all-atom C: C, t-butyl benzene
opls_517 12.01100 ; vinyl ether HCOR
opls_518 12.01100 ; vinyl ether RCOR
opls_520 14.00670 ; N in pyridine 6-31G*
opls_521 12.01100 ; C1 in pyridine CHELPG
opls_522 12.01100 ; C2 in pyridine charges
opls_523 12.01100 ; C3 in pyridine for
opls_524 1.00800 ; H1 in pyridine 520-619
opls_525 1.00800 ; H2 in pyridine
opls_526 1.00800 ; H3 in pyridine
opls_527 14.00670 ; N in pyrazine
opls_528 12.01100 ; C in pyrazine
opls_529 1.00800 ; H in pyrazine
opls_530 14.00670 ; N in pyrimidine
opls_531 12.01100 ; C2 in pyrimidine
opls_532 12.01100 ; C4 in pyrimidine
opls_533 12.01100 ; C5 in pyrimidine
opls_534 1.00800 ; H2 in pyrimidine
opls_535 1.00800 ; H4 in pyrimidine
opls_536 1.00800 ; H5 in pyrimidine
opls_537 14.00670 ; N in pyridazine
opls_538 12.01100 ; C3 in pyridazine
opls_539 12.01100 ; C4 in pyridazine
opls_540 1.00800 ; H3 in pyridazine
opls_541 1.00800 ; H4 in pyridazine
opls_542 14.00670 ; N in pyrrole
opls_543 12.01100 ; C2 in pyrrole
opls_544 12.01100 ; C3 in pyrrole
opls_545 1.00800 ; H1 in pyrrole
opls_546 1.00800 ; H2 in pyrrole
opls_547 1.00800 ; H3 in pyrrole
opls_548 14.00670 ; N1 in pyrazole
opls_549 14.00670 ; N2 in pyrazole
opls_550 12.01100 ; C3 in pyrazole
opls_551 12.01100 ; C4 in pyrazole
opls_552 12.01100 ; C5 in pyrazole
opls_553 1.00800 ; H1 in pyrazole
opls_554 1.00800 ; H3 in pyrazole
opls_555 1.00800 ; H4 in pyrazole
opls_556 1.00800 ; H5 in pyrazole
opls_557 14.00670 ; N1 in imidazole
opls_558 12.01100 ; C2 in imidazole
opls_559 14.00670 ; N3 in imidazole
opls_560 12.01100 ; C4 in imidazole
opls_561 12.01100 ; C5 in imidazole
opls_562 1.00800 ; H1 in imidazole
opls_563 1.00800 ; H2 in imidazole
opls_564 1.00800 ; H4 in imidazole
opls_565 1.00800 ; H5 in imidazole
opls_566 15.99940 ; O in furan
opls_567 12.01100 ; C2 in furan
opls_568 12.01100 ; C3 in furan
opls_569 1.00800 ; H2 in furan
opls_570 1.00800 ; H3 in furan
opls_571 15.99940 ; O in oxazole
opls_572 12.01100 ; C2 in oxazole
opls_573 14.00670 ; N in oxazole
opls_574 12.01100 ; C4 in oxazole
opls_575 12.01100 ; C5 in oxazole
opls_576 1.00800 ; H2 in oxazole
opls_577 1.00800 ; H4 in oxazole
opls_578 1.00800 ; H5 in oxazole
opls_579 15.99940 ; O in isoxazole
opls_580 14.00670 ; N in isoxazole
opls_581 12.01100 ; C3 in isoxazole
opls_582 12.01100 ; C4 in isoxazole
opls_583 12.01100 ; C5 in isoxazole
opls_584 1.00800 ; H3 in isoxazole
opls_585 1.00800 ; H4 in isoxazole
opls_586 1.00800 ; H5 in isoxazole
opls_587 14.00670 ; N1 in indole
opls_588 12.01100 ; C2 in indole
opls_589 12.01100 ; C3 in indole
opls_590 12.01100 ; C4 in indole
opls_591 12.01100 ; C5 in indole
opls_592 12.01100 ; C6 in indole
opls_593 12.01100 ; C7 in indole
opls_594 12.01100 ; C8 in indole
opls_595 12.01100 ; C9 in indole
opls_596 1.00800 ; H1 in indole
opls_597 1.00800 ; H2 in indole
opls_598 1.00800 ; H3 in indole
opls_599 1.00800 ; H4 in indole
opls_600 1.00800 ; H5 in indole
opls_601 1.00800 ; H6 in indole
opls_602 1.00800 ; H7 in indole
opls_603 14.00670 ; N1 in quinoline
opls_604 12.01100 ; C2 in quinoline
opls_605 12.01100 ; C3 in quinoline
opls_606 12.01100 ; C4 in quinoline
opls_607 12.01100 ; C5 in quinoline
opls_608 12.01100 ; C6 in quinoline
opls_609 12.01100 ; C7 in quinoline
opls_610 12.01100 ; C8 in quinoline
opls_611 12.01100 ; C9 in quinoline
opls_612 12.01100 ; C10 in quinoline
opls_613 1.00800 ; H2 in quinoline
opls_614 1.00800 ; H3 in quinoline
opls_615 1.00800 ; H4 in quinoline
opls_616 1.00800 ; H5 in quinoline
opls_617 1.00800 ; H6 in quinoline
opls_618 1.00800 ; H7 in quinoline
opls_619 1.00800 ; H8 in quinoline
opls_620 14.00670 ; N1 in purine
opls_621 12.01100 ; C2 in purine
opls_622 14.00670 ; N3 in purine
opls_623 12.01100 ; C4 in purine
opls_624 12.01100 ; C5 in purine
opls_625 12.01100 ; C6 in purine
opls_626 14.00670 ; N7 in purine
opls_627 12.01100 ; C8 in purine
opls_628 14.00670 ; N9 in purine
opls_629 1.00800 ; H2 in purine
opls_630 1.00800 ; H6 in purine
opls_631 1.00800 ; H8 in purine
opls_632 1.00800 ; H9 in purine
opls_633 32.06000 ; S in thiazole
opls_634 12.01100 ; C2 in thiazole
opls_635 14.00670 ; N in thiazole
opls_636 12.01100 ; C4 in thiazole
opls_637 12.01100 ; C5 in thiazole
opls_638 1.00800 ; H2 in thiazole
opls_639 1.00800 ; H4 in thiazole
opls_640 1.00800 ; H5 in thiazole
opls_641 14.00670 ; N in 1,3,5-triazine
opls_642 12.01100 ; C in 1,3,5-triazine
opls_643 1.00800 ; H in 1,3,5-triazine
opls_644 12.01100 ; C5 in serotonin
opls_645 12.01100 ; C on C3 in serotonin
opls_646 14.00670 ; N1,N10 in 1,10-phenanthroline
opls_647 12.01100 ; C2,C9 in 1,10-phenanthroline
opls_648 12.01100 ; C3,C8 in 1,10-phenanthroline
opls_649 12.01100 ; C4,C7 in 1,10-phenanthroline
opls_650 12.01100 ; C12,C14 in 1,10-phenanthroline
opls_651 12.01100 ; C11,C13 in 1,10-phenanthroline
opls_652 12.01100 ; C5 in 1,10-phenanthroline
opls_653 1.00800 ; H2,H9 in 1,10-phenanthroline
opls_654 1.00800 ; H3,H8 in 1,10-phenanthroline
opls_655 1.00800 ; H4,H7 in 1,10-phenanthroline
opls_656 1.00800 ; H5,H6 in 1,10-phenanthroline
opls_670 12.01100 ; CH3, 2-methyl pyridine
opls_671 12.01100 ; CH2, 2-ethyl pyridine
opls_672 12.01100 ; CH3, 3-methyl pyridazine
opls_673 12.01100 ; CH2, 3-ethyl pyridazine
opls_674 12.01100 ; CH3, 4-methyl pyrimidine
opls_675 12.01100 ; CH2, 4-ethyl pyrimidine
opls_676 12.01100 ; CH3, 2-methyl pyrazine
opls_677 12.01100 ; CH2, 2-ethyl pyrazine
opls_678 12.01100 ; CH3, 2-methyl pyrrole
opls_679 12.01100 ; CH2, 2-ethyl pyrrole
opls_680 12.01100 ; CH3, 2-methyl furan
opls_681 12.01100 ; CH2, 2-ethyl furan
opls_697 0.00000 ; Ac+3 Actinide params -
opls_698 0.00000 ; Th+4
opls_699 0.00000 ; Am+3 F. van Veggel
opls_700 12.01100 ; C+ in t-butyl+ B3LYP/6-31G*
opls_701 12.01100 ; C in t-butyl+ charges
opls_702 1.00800 ; H in t-butyl+
opls_703 0.00000 ; La+3
opls_704 0.00000 ; Nd+3 Lanthanide params -
opls_705 0.00000 ; Eu+3 F. van Veggel, Chem Eur J 5, 90 (1999).
opls_706 0.00000 ; Gd+3
opls_707 0.00000 ; Yb+3 see also JPC-A 104, 7659 (2000)
opls_708 12.01100 ; C in Cl..CH3..Cl- TS
opls_709 35.45300 ; Cl charges: JACS 117,2024 (95)
opls_710 1.00800 ; H in Cl..CH3..Cl- TS
opls_711 12.01100 ; CH2 C: cyclopropane
opls_712 12.01100 ; CHR C: cyclopropane
opls_713 12.01100 ; CR2 C: cyclopropane
opls_714 12.01100 ; C in C5H5- cyclopentadienyl anion
opls_715 1.00800 ; H in C5H5- cyclopentadienyl anion
opls_716 12.01100 ; C in C5H5 cyclopentadienyl radical
opls_717 1.00800 ; H in C5H5 cyclopentadienyl radical
opls_718 12.01100 ; C(F) fluorobenzene
opls_719 18.99840 ; F fluorobenzene
opls_720 12.01100 ; C(F) hexafluorobenzene
opls_721 18.99840 ; F hexafluorobenzene
opls_722 79.90400 ; Br alkyl bromide (UA, but probably ok for AA)
opls_724 12.01100 ; C(CF3) trifluoromethylbenzene
opls_725 12.01100 ; CF3 trifluoromethylbenzene
opls_726 18.99840 ; F trifluoromethylbenzene
opls_727 12.01100 ; C(F) difluorobenzenes
opls_728 18.99840 ; F difluorobenzenes
opls_729 12.01100 ; C(Br) bromobenzene
opls_730 79.90400 ; Br bromobenzene
opls_731 12.01100 ; C(I) iodobenzene - tentative
opls_732 126.90450 ; I iodobenzene - tentative
opls_733 12.01100 ; all-atom C: CH, cyclopropyl benzene
opls_734 32.06000 ; all-atom S: thiophenol (HS is #204)
opls_735 12.01100 ; C(S) thiophenol
opls_736 12.01100 ; CG of Benzamidine
opls_737 12.01100 ; CD of Benzamidine
opls_738 12.01100 ; CE of Benzamidine
opls_739 12.01100 ; CZ of Benzamidine
opls_740 1.00800 ; HD of Benzamidine
opls_741 1.00800 ; HE of Benzamidine
opls_742 12.01100 ; C+ of Benzamidine
opls_743 14.00670 ; N-H2 of Benzamidine
opls_744 1.00800 ; H1-N of Benzamidine
opls_745 1.00800 ; H2-N of Benzamidine
opls_746 1.00800 ; H-CG of Benzamidine
opls_747 12.01100 ; CH3 in neutral MeGDN
opls_748 12.01100 ; CD of neutral ARG
opls_749 14.00670 ; NE of neutral ARG
opls_750 14.00670 ; N1 of neutral ARG (HN=CZ)
opls_751 14.00670 ; N2 of neutral ARG (H2N-CZ)
opls_752 12.01100 ; CZ of neutral ARG
opls_753 14.00670 ; N IN RCN nitriles
opls_754 12.01100 ; C IN RCN nitriles
opls_755 12.01100 ; C of CH3 in CH3CN
opls_756 12.01100 ; C of CH2 in RCH2CN
opls_757 12.01100 ; C of CH in R2CHCN
opls_758 12.01100 ; C of C in R3CCN
opls_759 1.00800 ; HC-CT-CN alpha-H in nitriles
opls_760 14.00670 ; N in nitro R-NO2
opls_761 15.99940 ; O in nitro R-NO2
opls_762 12.01100 ; CT-NO2 nitromethane
opls_763 1.00800 ; HC-CT-NO2 alpha-H in nitroalkanes
opls_764 12.01100 ; CT-NO2 nitroethane
opls_765 12.01100 ; CT-NO2 2-nitropropane
opls_766 12.01100 ; CT-NO2 2-methyl-2-nitropropane
opls_767 14.00670 ; N in nitro Ar-NO2
opls_768 12.01100 ; C(NO2) nitrobenzene
opls_771 15.99940 ; propylene carbonate O (Luciennes param.)
opls_772 12.01100 ; propylene carbonate C=O
opls_773 15.99940 ; propylene carbonate OS
opls_774 12.01100 ; propylene carbonate C in CH2
opls_775 12.01100 ; propylene carbonate C in CH
opls_776 12.01100 ; propylene carbonate C in CH3
opls_777 1.00800 ; propylene carbonate H in CH2
opls_778 1.00800 ; propylene carbonate H in CH
opls_779 1.00800 ; propylene carbonate H in CH3
opls_781 30.97376 ; phosphonium R4P+
opls_782 12.01100 ; CH3PR3+ 6-31G* CHELPG
opls_783 12.01100 ; RCH2PR3+
opls_784 1.00800 ; H in CH3PR3+
opls_785 30.97376 ; P in PF6-
opls_786 18.99840 ; F in PF6-
opls_787 14.00670 ; N in NO3-
opls_788 15.99940 ; O in NO3-
opls_795 15.99940 ; O TIP4F Water
opls_796 1.00800 ; H TIP4F Water
opls_797 0.00000 ; M TIP4F Water
opls_900 14.00670 ; N primary amines
opls_901 14.00670 ; N secondary amines, aziridine N1
opls_902 14.00670 ; N tertiary amines
opls_903 12.01100 ; CH3(N) primary aliphatic amines, H(C) is #911
opls_904 12.01100 ; CH3(N) secondary aliphatic amines, H(C) is #911
opls_905 12.01100 ; CH3(N) tertiary aliphatic amines, H(C) is #911
opls_906 12.01100 ; CH2(N) primary aliphatic amines, H(C) is #911
opls_906B 12.01100 ; CA in GLY-NH2 N-terminus
opls_907 12.01100 ; CH2(N) secondary aliphatic amines, aziridine C2,C3H
opls_908 12.01100 ; CH2(N) tertiary aliphatic amines, H(C) is #911
opls_909 1.00800 ; H(N) primary amines
opls_910 1.00800 ; H(N) secondary amines
opls_911 1.00800 ; H(C) for C bonded to N in amines, diamines (aziridine H2,H3)
opls_912 12.01100 ; CH primary isopropyl amine
opls_912B 12.01100 ; CA in NH2 N-terminus. All AA except GLY, PRO
opls_913 12.01100 ; C primary t-butyl amine
opls_914 12.01100 ; CH secondary isopropyl amine
opls_915 12.01100 ; CH tertiary isopropyl amine
opls_916 12.01100 ; C(NH2) aniline
opls_917 12.01100 ; C(NH2) N-methylaniline
opls_918 12.01100 ; C(NH2) N,N-dimethylaniline
opls_925 12.01100 ; alkyne RC%CH terminal C acetylene
opls_926 1.00800 ; alkyne RC%CH terminal H
opls_927 12.01100 ; alkyne RC%CH C2 R-with 2 or 3 H
opls_928 12.01100 ; alkyne RC%CH C2 R-with 1 H
opls_929 12.01100 ; alkyne RC%CH C2 R-with no H or R=Phenyl
opls_930 1.00800 ; alkyne RC%CH H on C3 (for C3 use #135-#139)
opls_931 12.01100 ; alkyne RC%CR
opls_940 14.00670 ; N (R3NH+)
opls_941 1.00800 ; H (R3NH+)
opls_942 12.01100 ; C in CH3NHR2+
opls_943 12.01100 ; C in RCH2NHR2+
opls_944 12.01100 ; C in R2CHNHR2+
opls_945 12.01100 ; C in R3CNHR2+
opls_950 1.00800 ; glycine zwit. 6-31G* CHELPG charges
opls_951 12.01100 ; glycine zwit. 6-31G* CHELPG charges
opls_952 12.01100 ; glycine zwit. 6-31G* CHELPG charges
opls_953 14.00670 ; glycine zwit. 6-31G* CHELPG charges
opls_954 15.99940 ; glycine zwit. 6-31G* CHELPG charges
opls_955 1.00800 ; glycine zwit. 6-31G* CHELPG charges
opls_956 18.99840 ; F in monoalkyl fluorides (tentative)
opls_957 12.01100 ; RCH2F in monoalkyl fluorides (tentative)
opls_958 1.00800 ; H in RCHF in monoalkyl fluorides (tentative)
opls_959 12.01100 ; R2CHF in monoalkyl fluorides (tentative)
opls_960 12.01100 ; R3CF in monoalkyl fluorides (tentative)
opls_961 12.01100 ; CF3 perfluoroalkanes
opls_962 12.01100 ; CF2 perfluoroalkanes
opls_963 12.01100 ; CF perfluoroalkanes
opls_964 12.01100 ; CF4
opls_965 18.99840 ; F: perfluoroalkanes
MNH3 0.0 ; Dummy mass in rigid tetraedrical NH3 group
MNH2 0.0 ; Dummy mass in rigid umbrella-shaped NH2 group
MCH3A 0.0 ; Dummy mass in rigid tetraedrical CH3 group
MCH3B 0.0 ; Dummy mass in rigid tetraedrical CH3 group
MW 0.0 ; Dummy mass in rigid tyrosine rings
DUM 0.0 ; Dummy mass in TIP4P etc.
; These ion atomtypes are NOT part of OPLS, but since they are
; needed for some proteins we have added them.
Cu2+ 63.546 ; Copper. See Inorg. Chem. 40, 5223 (2001).
Fe2+ 55.847 ; Iron
Zn2+ 65.370 ; Zinc
Ar 39.948 ; Argon
; Added by DvdS 05/2005 copied from GROMACS force field.
SI 28.080 ; Silicium in Glass etc.
