/
oplsaa.xml
3948 lines (3947 loc) · 346 KB
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oplsaa.xml
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<!--
Parameters for atomtypes in this XML file
are imported from the gromacs atomtypes file at
https://github.com/gromacs/gromacs/blob/aa66efd3179a671aace62b827c54aadc3d89c1ee/share/top/oplsaa.ff/atomtypes.atp
-->
<ForceField name="OPLS-AA" version="0.0.3" combining_rule="geometric">
<AtomTypes>
<Type name="opls_001" class="opls_001" element="C" mass="12.011"/>
<Type name="opls_002" class="opls_002" element="O" mass="15.9994"/>
<Type name="opls_003" class="opls_003" element="N" mass="14.0067"/>
<Type name="opls_004" class="opls_004" element="H" mass="1.008"/>
<Type name="opls_005" class="opls_005" element="C" mass="14.027"/>
<Type name="opls_006" class="opls_006" element="C" mass="13.019"/>
<Type name="opls_007" class="opls_007" element="C" mass="15.035"/>
<Type name="opls_008" class="opls_008" element="C" mass="13.019"/>
<Type name="opls_009" class="opls_009" element="N" mass="14.027"/>
<Type name="opls_010" class="opls_010" element="C" mass="15.035"/>
<Type name="opls_011" class="opls_011" element="C" mass="12.011"/>
<Type name="opls_012" class="opls_012" element="N" mass="14.0067"/>
<Type name="opls_013" class="opls_013" element="H" mass="1.008"/>
<Type name="opls_014" class="opls_014" element="C" mass="13.019"/>
<Type name="opls_015" class="opls_015" element="C" mass="14.027"/>
<Type name="opls_016" class="opls_016" element="C" mass="14.027"/>
<Type name="opls_017" class="opls_017" element="C" mass="12.011"/>
<Type name="opls_018" class="opls_018" element="O" mass="15.9994"/>
<Type name="opls_019" class="opls_019" element="C" mass="14.027"/>
<Type name="opls_020" class="opls_020" element="N" mass="14.0067"/>
<Type name="opls_021" class="opls_021" element="H" mass="1.008"/>
<Type name="opls_022" class="opls_022" element="C" mass="14.027"/>
<Type name="opls_023" class="opls_023" element="O" mass="15.9994"/>
<Type name="opls_024" class="opls_024" element="H" mass="1.008"/>
<Type name="opls_025" class="opls_025" element="C" mass="13.019"/>
<Type name="opls_026" class="opls_026" element="C" mass="12.011"/>
<Type name="opls_027" class="opls_027" element="C" mass="14.027"/>
<Type name="opls_028" class="opls_028" element="C" mass="14.027"/>
<Type name="opls_029" class="opls_029" element="C" mass="13.019"/>
<Type name="opls_030" class="opls_030" element="C" mass="13.019"/>
<Type name="opls_031" class="opls_031" element="C" mass="14.027"/>
<Type name="opls_032" class="opls_032" element="S" mass="32.06"/>
<Type name="opls_033" class="opls_033" element="H" mass="1.008"/>
<Type name="opls_034" class="opls_034" element="C" mass="14.027"/>
<Type name="opls_035" class="opls_035" element="S" mass="32.06"/>
<Type name="opls_036" class="opls_036" element="C" mass="15.035"/>
<Type name="opls_037" class="opls_037" element="C" mass="14.027"/>
<Type name="opls_038" class="opls_038" element="S" mass="32.06"/>
<Type name="opls_039" class="opls_039" element="C" mass="15.035"/>
<Type name="opls_040" class="opls_040" element="N" mass="14.0067"/>
<Type name="opls_041" class="opls_041" element="H" mass="1.008"/>
<Type name="opls_042" class="opls_042" element="N" mass="14.0067"/>
<Type name="opls_043" class="opls_043" element="C" mass="12.011"/>
<Type name="opls_044" class="opls_044" element="C" mass="12.011"/>
<Type name="opls_045" class="opls_045" element="C" mass="12.011"/>
<Type name="opls_046" class="opls_046" element="N" mass="14.0067"/>
<Type name="opls_047" class="opls_047" element="H" mass="1.008"/>
<Type name="opls_048" class="opls_048" element="C" mass="12.011"/>
<Type name="opls_049" class="opls_049" element="C" mass="12.011"/>
<Type name="opls_050" class="opls_050" element="C" mass="12.011"/>
<Type name="opls_051" class="opls_051" element="N" mass="14.0067"/>
<Type name="opls_052" class="opls_052" element="H" mass="1.008"/>
<Type name="opls_053" class="opls_053" element="C" mass="12.011"/>
<Type name="opls_054" class="opls_054" element="N" mass="14.0067"/>
<Type name="opls_055" class="opls_055" element="H" mass="1.008"/>
<Type name="opls_056" class="opls_056" element="C" mass="14.027"/>
<Type name="opls_057" class="opls_057" element="C" mass="14.027"/>
<Type name="opls_058" class="opls_058" element="C" mass="12.011"/>
<Type name="opls_059" class="opls_059" element="O" mass="15.9994"/>
<Type name="opls_060" class="opls_060" element="C" mass="13.019"/>
<Type name="opls_061" class="opls_061" element="C" mass="14.027"/>
<Type name="opls_062" class="opls_062" element="O" mass="15.9994"/>
<Type name="opls_063" class="opls_063" element="C" mass="15.035"/>
<Type name="opls_064" class="opls_064" element="C" mass="12.011"/>
<Type name="opls_065" class="opls_065" element="C" mass="15.035"/>
<Type name="opls_066" class="opls_066" element="C" mass="16.043"/>
<Type name="opls_067" class="opls_067" element="C" mass="15.035"/>
<Type name="opls_068" class="opls_068" element="C" mass="15.035"/>
<Type name="opls_069" class="opls_069" element="C" mass="15.035"/>
<Type name="opls_070" class="opls_070" element="C" mass="15.035"/>
<Type name="opls_071" class="opls_071" element="C" mass="14.027"/>
<Type name="opls_072" class="opls_072" element="C" mass="14.027"/>
<Type name="opls_073" class="opls_073" element="C" mass="13.019"/>
<Type name="opls_074" class="opls_074" element="C" mass="13.019"/>
<Type name="opls_075" class="opls_075" element="C" mass="13.019"/>
<Type name="opls_076" class="opls_076" element="C" mass="12.011"/>
<Type name="opls_077" class="opls_077" element="C" mass="12.011"/>
<Type name="opls_078" class="opls_078" element="O" mass="15.9994"/>
<Type name="opls_079" class="opls_079" element="H" mass="1.008"/>
<Type name="opls_080" class="opls_080" element="C" mass="15.035"/>
<Type name="opls_081" class="opls_081" element="C" mass="14.027"/>
<Type name="opls_082" class="opls_082" element="S" mass="32.06"/>
<Type name="opls_083" class="opls_083" element="S" mass="32.06"/>
<Type name="opls_084" class="opls_084" element="S" mass="32.06"/>
<Type name="opls_085" class="opls_085" element="S" mass="32.06"/>
<Type name="opls_086" class="opls_086" element="H" mass="1.008"/>
<Type name="opls_087" class="opls_087" element="H" mass="1.008"/>
<Type name="opls_088" class="opls_088" element="C" mass="15.035"/>
<Type name="opls_089" class="opls_089" element="C" mass="14.027"/>
<Type name="opls_090" class="opls_090" element="C" mass="15.035"/>
<Type name="opls_091" class="opls_091" element="C" mass="14.027"/>
<Type name="opls_092" class="opls_092" element="C" mass="15.035"/>
<Type name="opls_093" class="opls_093" element="C" mass="14.027"/>
<Type name="opls_094" class="opls_094" element="N" mass="14.0067"/>
<Type name="opls_095" class="opls_095" element="C" mass="12.011"/>
<Type name="opls_096" class="opls_096" element="C" mass="15.035"/>
<Type name="opls_097" class="opls_097" element="Ar" mass="39.948"/>
<Type name="opls_098" class="opls_098" element="Kr" mass="83.798"/>
<Type name="opls_099" class="opls_099" element="Xe" mass="131.293"/>
<Type name="opls_101" class="opls_101" element="N" mass="14.0067"/>
<Type name="opls_102" class="opls_102" element="N" mass="14.0067"/>
<Type name="opls_103" class="opls_103" element="N" mass="14.0067"/>
<Type name="opls_104" class="opls_104" element="H" mass="1.008"/>
<Type name="opls_105" class="opls_105" element="H" mass="1.008"/>
<Type name="opls_106" class="opls_106" element="C" mass="15.035"/>
<Type name="opls_107" class="opls_107" element="C" mass="15.035"/>
<Type name="opls_108" class="opls_108" element="O" mass="15.9994"/>
<Type name="opls_109" class="opls_109" element="C" mass="15.035"/>
<Type name="opls_110" class="opls_110" element="C" mass="14.027"/>
<Type name="opls_111" class="opls_111" element="O" mass="15.9994"/>
<Type name="opls_112" class="opls_112" element="H" mass="1.008"/>
<Type name="opls_113" class="opls_113" element="O" mass="15.9994"/>
<Type name="opls_114" class="opls_114" element="H" mass="1.008"/>
<Type name="opls_115" class="opls_115" mass="0.0"/>
<Type name="opls_116" class="opls_116" element="O" mass="15.9994"/>
<Type name="opls_117" class="opls_117" element="H" mass="1.008"/>
<Type name="opls_118" class="opls_118" element="O" mass="15.9994"/>
<Type name="opls_118e" class="opls_118e" element="O" mass="15.9994"/>
<Type name="opls_119" class="opls_119" element="H" mass="1.008"/>
<Type name="opls_120" class="opls_120" mass="0.0"/>
<Type name="opls_122" class="opls_122" element="C" mass="12.011"/>
<Type name="opls_123" class="opls_123" element="Cl" mass="35.453"/>
<Type name="opls_124" class="opls_124" element="S" mass="32.06"/>
<Type name="opls_125" class="opls_125" element="O" mass="15.9994"/>
<Type name="opls_126" class="opls_126" element="C" mass="15.035"/>
<Type name="opls_127" class="opls_127" element="N" mass="14.0067"/>
<Type name="opls_128" class="opls_128" element="H" mass="1.008"/>
<Type name="opls_129" class="opls_129" element="Ne" mass="20.1797"/>
<Type name="opls_130" class="opls_130" element="He" mass="4.0026"/>
<Type name="opls_131" class="opls_131" element="C" mass="12.011"/>
<Type name="opls_132" class="opls_132" element="C" mass="15.035"/>
<Type name="opls_135" class="CT" element="C" mass="12.01100" def="[C;X4](C)(H)(H)H" desc="alkane CH3" doi="10.1021/ja9621760"/>
<Type name="opls_136" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(H)H" desc="alkane CH2" doi="10.1021/ja9621760"/>
<Type name="opls_137" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(C)H" desc="alkane CH" doi="10.1021/ja9621760"/>
<Type name="opls_138" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)H" desc="alkane CH4" doi="10.1021/ja9621760"/>
<Type name="opls_139" class="CT" element="C" mass="12.01100" def="[C;X4](C)(C)(C)C" desc="alkane C" doi="10.1021/ja9621760"/>
<Type name="opls_140" class="HC" element="H" mass="1.00800" def="H[C;X4]" desc="alkane H" doi="10.1021/ja9621760"/>
<Type name="opls_141" class="CM" element="C" mass="12.01100" def="[C;X3](C)(C)C" desc="alkene C (R2-C=)" doi="10.1021/ja9621760"/>
<Type name="opls_142" class="CM" element="C" mass="12.01100" def="[C;X3](C)(C)H" desc="alkene C (RH-C=)" doi="10.1021/ja9621760"/>
<Type name="opls_143" class="CM" element="C" mass="12.01100" def="[C;X3](C)(H)H" desc="alkene C (H2-C=)" doi="10.1021/ja9621760"/>
<Type name="opls_144" class="HC" element="H" mass="1.00800" def="[H][C;X3]" desc="alkene H" doi="10.1021/ja9621760"/>
<Type name="opls_145" class="CA" element="C" mass="12.01100" def="[C;X3;r6]1[C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6]1" overrides="opls_141,opls_142" doi="10.1021/ja9621760"/>
<Type name="opls_145B" class="C!" element="C" mass="12.01100"/>
<Type name="opls_146" class="HA" element="H" mass="1.00800" def="[H][C;%opls_145]" overrides="opls_144" desc="benzene H" doi="10.1021/ja9621760"/>
<Type name="opls_147" class="opls_147" element="C" mass="12.011"/>
<Type name="opls_148" class="CT" element="C" mass="12.01100" def="[C;X4]([C;%opls_145])(H)(H)H" desc="toluene CH3" overrides="opls_149,opls_135" doi="10.1021/ja9621760"/>
<Type name="opls_149" class="CT" element="C" mass="12.01100" def="[C;X4]([C;%opls_145])(H)(H)*" desc="ethyl benzene CH2" overrides="opls_136" doi="10.1021/ja9621760"/>
<Type name="opls_150" class="opls_150" element="C" mass="12.011"/>
<Type name="opls_151" class="Cl" element="Cl" mass="35.453" def="[Cl][C;X4]" overrides="opls_401" desc="Cl in alkyl chlorides" doi="10.1021/jp0484579"/>
<Type name="opls_152" class="CT" element="C" mass="12.011" def="[C;X4](Cl)([Cl,C,H])([Cl,C,H])([Cl,C,H])" desc="RCH2Cl in alkyl chlorides" doi="10.1021/jp0484579"/>
<Type name="opls_153" class="HC" element="H" mass="1.008" def="[H][C;X4](Cl)([Cl,C,H])([Cl,C,H])" overrides="opls_140" desc="H in alkyl chlorides" doi="10.1021/jp0484579"/>
<Type name="opls_154" class="OH" element="O" mass="15.9994" def="[O;X2](H)([!H])" desc="all-atom O: mono alcohols" doi="10.1021/ja9621760"/>
<Type name="opls_155" class="HO" element="H" mass="1.00800" def="H[O;%opls_154]" desc="all-atom H(O): mono alcohols, OP(=O)2" doi="10.1021/ja9621760"/>
<Type name="opls_156" class="HC" element="H" mass="1.008" def="HC(H)(H)OH" desc="all-atom H(C): methanol" overrides="opls_140" doi="10.1021/ja9621760"/>
<Type name="opls_157" class="CT" element="C" mass="12.01100" def="[C;X4]([H])([H])([*])[O;%opls_154]" desc="all-atom C: CH3 and CH2, alcohols" overrides="opls_136, opls_159, opls_158" doi="10.1021/ja9621760"/>
<Type name="opls_158" class="CT" element="C" mass="12.011" def="[C;X4]([H])[O;%opls_154]" desc="Carbon in 2R-C(H)-OH" overrides="opls_136, opls_159" doi="10.1021/ja9621760"/>
<Type name="opls_159" class="CT" element="C" mass="12.011" def="[C;X4][O;%opls_154]" desc="Carbon in 3R-C-OH" overrides="opls_136" doi="10.1021/ja9621760"/>
<Type name="opls_160" class="opls_160" element="C" mass="12.011"/>
<Type name="opls_161" class="opls_161" element="C" mass="12.011"/>
<Type name="opls_162" class="opls_162" element="O" mass="15.9994"/>
<Type name="opls_163" class="opls_163" element="H" mass="1.008"/>
<Type name="opls_164" class="opls_164" element="F" mass="18.9984"/>
<Type name="opls_165" class="opls_165" element="H" mass="1.008"/>
<Type name="opls_166" class="CA" element="C" mass="12.011" def="[C;X3;r6]1(OH)[C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6]1" overrides="opls_145" doi="10.1021/ja9621760"/>
<Type name="opls_167" class="OH" element="O" mass="15.9994" def="O(H)[C;%opls_166]" overrides="opls_154" doi="10.1021/ja9621760"/>
<Type name="opls_168" class="HO" element="H" mass="1.008" def="H[O;%opls_167]" overrides="opls_155" doi="10.1021/ja9621760"/>
<Type name="opls_169" class="opls_169" element="O" mass="15.9994"/>
<Type name="opls_170" class="opls_170" element="H" mass="1.008"/>
<Type name="opls_171" class="opls_171" element="O" mass="15.9994"/>
<Type name="opls_172" class="opls_172" element="H" mass="1.008"/>
<Type name="opls_173" class="opls_173" element="C" mass="12.011"/>
<Type name="opls_174" class="opls_174" element="C" mass="12.011"/>
<Type name="opls_175" class="opls_175" element="C" mass="12.011"/>
<Type name="opls_176" class="opls_176" element="H" mass="1.008"/>
<Type name="opls_178" class="opls_178" element="C" mass="12.011"/>
<Type name="opls_179" class="opls_179" element="O" mass="15.9994"/>
<Type name="opls_180" class="OS" element="O" mass="15.9994" def="[O;X2](C)C" desc="O, dialkyl ether" doi="10.1021/ja9621760"/>
<Type name="opls_181" class="CT" element="C" mass="12.01100" def="[C;X4]([O;%opls_180])(H)(H)H" desc="C(H3OR), methyl ether" overrides="opls_182" doi="10.1021/ja9621760"/>
<Type name="opls_182" class="CT" element="C" mass="12.01100" def="[C;X4]([O;%opls_180])(H)(H)C" desc="C(H2OR), methyl ether" doi="10.1021/ja9621760"/>
<Type name="opls_183" class="CT" element="C" mass="12.011" def="[C;X4]([O;%opls_180])(C)(C)H" desc = "Central Carbon in Isopropyl group attached to Oxygen in ether" doi="10.1021/ja9621760"/>
<Type name="opls_184" class="CT" element="C" mass="12.011" def="[C;X4]([O;%opls_180])(C)(C)(C)" desc = "Central Carbon in t-butyl group attached to Oxygen in ether" doi="10.1021/ja9621760"/>
<Type name="opls_185" class="HC" element="C" mass="1.00800" def="HC[O;%opls_180]" desc="H(COR), alpha H ether" overrides="opls_140" doi="10.1021/ja9621760"/>
<Type name="opls_186" class="OS" element="O" mass="15.9994" def="[O;X2][C;%opls_193](O)(C)H" desc="O: acetal ether" overrides="opls_180" doi="10.1021/ja9621760"/>
<Type name="opls_187" class="opls_187" element="O" mass="15.9994"/>
<Type name="opls_188" class="opls_188" element="H" mass="1.008"/>
<Type name="opls_189" class="opls_189" element="C" mass="12.011"/>
<Type name="opls_190" class="opls_190" element="H" mass="1.008"/>
<Type name="opls_191" class="opls_191" element="C" mass="12.011"/>
<Type name="opls_192" class="opls_192" element="H" mass="1.008"/>
<Type name="opls_193" class="CO" element="C" mass="12.011" def="[C;X4](O)(O)(C)H" desc="C(HCO2), acetal OCHRO" doi="10.1021/ja9621760"/>
<Type name="opls_194" class="HC" element="H" mass="1.008" def="H[C;%opls_193][O;%opls_186]" desc="H(CHO2), acetal OCHRO" overrides="opls_185" doi="10.1021/ja9621760"/>
<Type name="opls_195" class="opls_195" element="C" mass="12.011"/>
<Type name="opls_196" class="opls_196" element="H" mass="1.008"/>
<Type name="opls_197" class="opls_197" element="C" mass="12.011"/>
<Type name="opls_198" class="opls_198" element="C" mass="12.011"/>
<Type name="opls_199" class="opls_199" element="C" mass="12.011"/>
<Type name="opls_200" class="SH" element="S" mass="32.06" def="[S;X2]H" desc="S in any Thiol" overrides="opls_202" doi="10.1021/ja9621760"/>
<Type name="opls_201" class="SH" element="S" mass="32.06" def="[S;X2](H)(H)" desc="S in H2S" overrides="opls_200, opls_202" doi="10.1021/ja9621760"/>
<Type name="opls_202" class="S" element="S" mass="32.06" def="[S;X2]" desc="S in any sulfide" doi="10.1021/ja9621760" />
<Type name="opls_203" class="S" element="S" mass="32.06" def="[S;X2](S)" desc="S in Disulfide" overrides="opls_200, opls_202" doi="10.1021/ja9621760"/>
<Type name="opls_204" class="HS" element="H" mass="1.008" def="[H;X1]([S;%opls_200])" desc="H in any Thiol" doi="10.1021/ja9621760"/>
<Type name="opls_205" class="HS" element="H" mass="1.008" def="[H;X1]([S;%opls_201])" desc="H in H2S" overrides="opls_204" doi="10.1021/ja9621760"/>
<Type name="opls_206" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_200])(H)(H)" desc="C in R-CH2-S-H" overrides="opls_207, opls_208, opls_210" doi="10.1021/ja9621760"/>
<Type name="opls_207" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_200])(H)([!H])([!H])" desc="C in 2R-CH-S-H" overrides="opls_208, opls_211" doi="10.1021/ja9621760"/>
<Type name="opls_208" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_200])" desc="C in 3R-C-S-H" overrides="opls_212" doi="10.1021/ja9621760"/>
<Type name="opls_209" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_202])(H)(H)(H)" desc="C in CH3-S-*" overrides="opls_210, opls_211, opls_212" doi="10.1021/ja9621760"/>
<Type name="opls_210" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_202])(H)(H)" desc="C in R-CH2-S-*" overrides="opls_211, opls_212" doi="10.1021/ja9621760"/>
<Type name="opls_211" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_202])(H)" desc="C in 2R-CH-S-*" overrides="opls_212" doi="10.1021/ja9621760"/>
<Type name="opls_212" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_202])" desc="C in 3R-C-S-*" doi="10.1021/ja9621760"/>
<Type name="opls_213" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_203])(H)(H)(H)" desc="C in CH3-S-S-*" overrides="opls_214, opls_215, opls_216, opls_209" doi="10.1021/ja9621760"/>
<Type name="opls_214" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_203])(H)(H)" desc="C in R-CH2-S-S-*" overrides="opls_215, opls_216, opls_210" doi="10.1021/ja9621760"/>
<Type name="opls_215" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_203])(H)" desc="C in 2R-CH-S-S-*" overrides="opls_216, opls_211" doi="10.1021/ja9621760"/>
<Type name="opls_216" class="CT" element="C" mass="12.011" def="[C;X4][S;%opls_203]" desc="C in 3R-C-S-S-*" overrides="opls_212" doi="10.1021/ja9621760"/>
<Type name="opls_217" class="CT" element="C" mass="12.011" def="[C;X4]([S;%opls_200])(H)(H)(H)" desc="C in CH3-S-H (methanethiol)" overrides="opls_211, opls_207, opls_209, opls_206" doi="10.1021/ja9621760"/>
<Type name="opls_218" class="opls_218" element="C" mass="12.011"/>
<Type name="opls_219" class="opls_219" element="C" mass="12.011"/>
<Type name="opls_220" class="opls_220" element="C" mass="12.011"/>
<Type name="opls_221" class="opls_221" element="C" mass="12.011"/>
<Type name="opls_222" class="opls_222" element="S" mass="32.06"/>
<Type name="opls_223" class="opls_223" element="C" mass="12.011"/>
<Type name="opls_223B" class="opls_223B" element="C" mass="12.011"/>
<Type name="opls_224" class="opls_224" element="C" mass="12.011"/>
<Type name="opls_224B" class="opls_224B" element="C" mass="12.011"/>
<Type name="opls_225" class="opls_225" element="C" mass="12.011"/>
<Type name="opls_225B" class="opls_225B" element="C" mass="12.011"/>
<Type name="opls_226" class="opls_226" element="Cl" mass="35.453"/>
<Type name="opls_227" class="opls_227" element="C" mass="12.011"/>
<Type name="opls_228" class="opls_228" element="C" mass="12.011"/>
<Type name="opls_229" class="opls_229" element="C" mass="12.011"/>
<Type name="opls_230" class="opls_230" element="C" mass="12.011"/>
<Type name="opls_231" class="opls_231" element="C" mass="12.011"/>
<Type name="opls_232" class="opls_232" element="C" mass="12.011"/>
<Type name="opls_233" class="opls_233" element="C" mass="12.011"/>
<Type name="opls_234" class="opls_234" element="C" mass="12.011"/>
<Type name="opls_235" class="C" element="C" mass="12.011" def="[C;X3]([O;X1])[N;X3]" desc="C=O in amide, dmf, peptide bond" overrides="opls_277" doi="10.1021/ja9621760"/>
<Type name="opls_236" class="O" element="O" mass="15.9994" def="O[C;%opls_235]" desc="O: C=O in amide. Acyl R on C in amide is neutral -" overrides="opls_278" doi="10.1021/ja9621760"/>
<Type name="opls_237" class="N" element="N" mass="14.0067" def="[N;X3](H)(H)[C;%opls_235]" desc="primary amide N, ex. carboxamide" overrides="opls_900" doi="10.1021/ja9621760"/>
<Type name="opls_238" class="N" element="N" mass="14.0067" def="[N;X3](H)(C)[C;%opls_235]" desc="secondary amide N, ex. N-methyl acetamide" doi="10.1021/ja9621760"/>
<Type name="opls_239" class="N" element="N" mass="14.0067" def="[N;X3](C)(C)[C;%opls_235]" desc="tertiary amide N, ex. acetamide" doi="10.1021/ja9621760"/>
<Type name="opls_240" class="H" element="H" mass="1.008" def="[H;X1][N;%opls_237]" desc="H on a primary nitrogen in amide" overrides="opls_909" doi="10.1021/ja9621760"/>
<Type name="opls_241" class="H" element="H" mass="1.008" def="[H;X1][N;%opls_238]" desc="H on a secondary nitrogen in amide" doi="10.1021/ja9621760"/>
<Type name="opls_242" class="CT" element="C" mass="12.011" def="[C;X4](H)(H)(H)[N;%opls_238]" desc="methyl C attached to secondary N in amide" doi="10.1021/ja9621760"/>
<Type name="opls_243" class="CT" element="C" mass="12.011" def="[C;X4](H)(H)(H)[N;%opls_239]" desc="methyl C attached to tertiary N in amide" doi="10.1021/ja9621760"/>
<Type name="opls_244" class="opls_244" element="C" mass="12.011"/>
<Type name="opls_245" class="CT" element="C" mass="12.011" def="[C;X4](C)(H)(H)[N;%opls_239]" desc="secondary C attached to tertiary N. ex. NMP." doi="10.1021/ja9621760"/>
<Type name="opls_246" class="opls_246" element="C" mass="12.011"/>
<Type name="opls_247" class="opls_247" element="C" mass="12.011"/>
<Type name="opls_248" class="opls_248" element="O" mass="15.9994"/>
<Type name="opls_249" class="opls_249" element="N" mass="14.0067"/>
<Type name="opls_250" class="opls_250" element="H" mass="1.008"/>
<Type name="opls_251" class="opls_251" element="N" mass="14.0067"/>
<Type name="opls_252" class="opls_252" element="C" mass="12.011"/>
<Type name="opls_253" class="opls_253" element="O" mass="15.9994"/>
<Type name="opls_254" class="opls_254" element="H" mass="1.008"/>
<Type name="opls_255" class="opls_255" element="H" mass="1.008"/>
<Type name="opls_256" class="opls_256" element="C" mass="12.011"/>
<Type name="opls_257" class="opls_257" element="C" mass="12.011"/>
<Type name="opls_258" class="opls_258" element="C" mass="12.011"/>
<Type name="opls_259" class="opls_259" element="C" mass="12.011"/>
<Type name="opls_260" class="CA" element="C" mass="12.011" def="[C;X3;r6]([C;X2;%opls_261])" overrides = "opls_145" desc="Benzonitrile: Carbon on aromatic ring attached to CN" doi="10.1021/ja9621760"/>
<Type name="opls_261" class="CZ" element="C" mass="12.011" def="[C;X2]([C;X3;r6])" overrides = "opls_754" desc="Benzonitrile: carbon in nitrile group (CN) " doi="10.1021/ja9621760"/>
<Type name="opls_262" class="NZ" element="N" mass="14.0067" def="[N;X1][C;%opls_261]" overrides = "opls_753" desc="Benzonitrile Nitrogen(benzene-C)N" doi="10.1021/ja9621760"/>
<Type name="opls_263" class="CA" element="C" mass="12.011" def="[C;X3;r6]1(Cl)[C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6]1" overrides="opls_145" desc="Chlorobenzene C(Cl)" doi="10.1021/ja9621760"/>
<Type name="opls_264" class="Cl" element="Cl" mass="35.453" def="[Cl;X1]([C;%opls_263])" overrides="opls_401" desc="Chlorobenzene (C)Cl" doi="10.1021/ja9621760"/>
<Type name="opls_265" class="opls_265" element="N" mass="14.0067"/>
<Type name="opls_266" class="opls_266" element="C" mass="12.011"/>
<Type name="opls_267" class="C" element="C" mass="12.01100" def="[C;X3]([O;X1])OH" desc="Co in CCOOH" overrides="opls_277,opls_271,opls_465" doi="10.1021/ja9621760"/>
<Type name="opls_268" class="OH" element="O" mass="15.9994" def="[O;X2]([C;%opls_267])H" desc="Oh in CCOOH" overrides="opls_154" doi="10.1021/ja9621760"/>
<Type name="opls_269" class="O_3" element="O" mass="15.9994" def="[O;X1]([C;%opls_267](OH))" desc="Oc in CCOOH" overrides="opls_278,opls_272" doi="10.1021/ja9621760"/>
<Type name="opls_270" class="HO" element="H" mass="1.00800" def="H([O;%opls_268])" desc="H in CCOOH" overrides="opls_155" doi="10.1021/ja9621760"/>
<Type name="opls_271" class="C" element="C" mass="12.011" def="[C;X3]([O;X1])([O;X1])" desc="acetate C in COO-" doi = "10.1021/ja9621760"/>
<Type name="opls_272" class="O_3" element="O" mass="15.9994" def="[O;X1]([C;%opls_271])" desc="O- in acetate group COO-" doi="10.1021/ja9621760"/>
<Type name="opls_273" class="opls_273" element="C" mass="12.011"/>
<Type name="opls_274" class="opls_274" element="C" mass="12.011"/>
<Type name="opls_275" class="opls_275" element="C" mass="12.011"/>
<Type name="opls_276" class="opls_276" element="C" mass="12.011"/>
<Type name="opls_277" class="C_2" element="C" mass="12.01100" def="[C;X3]([O;X1])H" desc="C in aldehyde" doi="10.1021/ja9621760"/>
<Type name="opls_278" class="O_2" element="O" mass="15.9994" def="[O;X1][C;%opls_277]" desc="O in aldehyde" doi="10.1021/ja9621760"/>
<Type name="opls_279" class="HC" element="H" mass="1.00800" def="H[C;X3][O;X1]" desc="H-alpha in aldehyde and formamide" overrides="opls_185, opls_144" doi="10.1021/ja9621760"/>
<Type name="opls_280" class="C_2" element="C" mass="12.01100" def="[C;X3]([O;X1])(C)C" desc="C in ketone" doi="10.1021/ja9621760"/>
<Type name="opls_281" class="O_2" element="O" mass="15.9994" def="[O;X1]([C;%opls_280])" desc="O in ketone" doi="10.1021/ja9621760"/>
<Type name="opls_282" class="HC" element="H" mass="1.00800" def="HC[C;%opls_277,%opls_280,%opls_465;!%opls_267]" desc="H on C-alpha in ketone and aldehyde" overrides="opls_140,opls_144" doi="10.1021/ja9621760"/>
<Type name="opls_283" class="opls_283" element="C" mass="12.011"/>
<Type name="opls_284" class="opls_284" element="C" mass="12.011"/>
<Type name="opls_285" class="opls_285" element="C" mass="12.011"/>
<Type name="opls_286" class="opls_286" element="N" mass="14.0067"/>
<Type name="opls_287" class="opls_287" element="N" mass="14.0067"/>
<Type name="opls_288" class="opls_288" element="N" mass="14.0067"/>
<Type name="opls_289" class="opls_289" element="H" mass="1.008"/>
<Type name="opls_290" class="opls_290" element="H" mass="1.008"/>
<Type name="opls_291" class="opls_291" element="C" mass="12.011"/>
<Type name="opls_292" class="opls_292" element="C" mass="12.011"/>
<Type name="opls_292B" class="opls_292B" element="C" mass="12.011"/>
<Type name="opls_293" class="opls_293" element="C" mass="12.011"/>
<Type name="opls_293B" class="opls_293B" element="C" mass="12.011"/>
<Type name="opls_294" class="opls_294" element="C" mass="12.011"/>
<Type name="opls_295" class="opls_295" element="C" mass="12.011"/>
<Type name="opls_296" class="opls_296" element="C" mass="12.011"/>
<Type name="opls_297" class="opls_297" element="C" mass="12.011"/>
<Type name="opls_298" class="opls_298" element="C" mass="12.011"/>
<Type name="opls_299" class="opls_299" element="C" mass="12.011"/>
<Type name="opls_300" class="opls_300" element="N" mass="14.0067"/>
<Type name="opls_301" class="opls_301" element="H" mass="1.008"/>
<Type name="opls_302" class="opls_302" element="C" mass="12.011"/>
<Type name="opls_303" class="opls_303" element="N" mass="14.0067"/>
<Type name="opls_304" class="opls_304" element="H" mass="1.008"/>
<Type name="opls_305" class="opls_305" element="C" mass="12.011"/>
<Type name="opls_306" class="opls_306" element="C" mass="12.011"/>
<Type name="opls_307" class="opls_307" element="C" mass="12.011"/>
<Type name="opls_308" class="opls_308" element="C" mass="12.011"/>
<Type name="opls_309" class="opls_309" element="N" mass="14.0067"/>
<Type name="opls_310" class="opls_310" element="H" mass="1.008"/>
<Type name="opls_311" class="opls_311" element="N" mass="14.0067"/>
<Type name="opls_312" class="opls_312" element="C" mass="12.011"/>
<Type name="opls_313" class="opls_313" element="N" mass="14.0067"/>
<Type name="opls_314" class="opls_314" element="H" mass="1.008"/>
<Type name="opls_315" class="opls_315" element="C" mass="12.011"/>
<Type name="opls_316" class="opls_316" element="H" mass="1.008"/>
<Type name="opls_317" class="opls_317" element="C" mass="12.011"/>
<Type name="opls_318" class="opls_318" element="H" mass="1.008"/>
<Type name="opls_319" class="opls_319" element="N" mass="14.0067"/>
<Type name="opls_319B" class="opls_319B" element="N" mass="14.0067"/>
<Type name="opls_320" class="opls_320" element="C" mass="12.011"/>
<Type name="opls_321" class="opls_321" element="N" mass="14.0067"/>
<Type name="opls_322" class="opls_322" element="C" mass="12.011"/>
<Type name="opls_323" class="opls_323" element="C" mass="12.011"/>
<Type name="opls_324" class="opls_324" element="C" mass="12.011"/>
<Type name="opls_325" class="opls_325" element="H" mass="1.008"/>
<Type name="opls_326" class="opls_326" element="O" mass="15.9994"/>
<Type name="opls_327" class="opls_327" element="H" mass="1.008"/>
<Type name="opls_328" class="opls_328" element="O" mass="15.9994"/>
<Type name="opls_329" class="opls_329" element="H" mass="1.008"/>
<Type name="opls_330" class="opls_330" element="H" mass="1.008"/>
<Type name="opls_331" class="opls_331" element="C" mass="12.011"/>
<Type name="opls_332" class="opls_332" element="H" mass="1.008"/>
<Type name="opls_333" class="opls_333" element="N" mass="14.0067"/>
<Type name="opls_333B" class="opls_333B" element="N" mass="14.0067"/>
<Type name="opls_334" class="opls_334" element="C" mass="12.011"/>
<Type name="opls_335" class="opls_335" element="N" mass="14.0067"/>
<Type name="opls_336" class="opls_336" element="C" mass="12.011"/>
<Type name="opls_337" class="opls_337" element="C" mass="12.011"/>
<Type name="opls_338" class="opls_338" element="C" mass="12.011"/>
<Type name="opls_339" class="opls_339" element="H" mass="1.008"/>
<Type name="opls_340" class="opls_340" element="O" mass="15.9994"/>
<Type name="opls_341" class="opls_341" element="N" mass="14.0067"/>
<Type name="opls_342" class="opls_342" element="H" mass="1.008"/>
<Type name="opls_343" class="opls_343" element="H" mass="1.008"/>
<Type name="opls_344" class="opls_344" element="H" mass="1.008"/>
<Type name="opls_345" class="opls_345" element="H" mass="1.008"/>
<Type name="opls_346" class="opls_346" element="N" mass="14.0067"/>
<Type name="opls_347" class="opls_347" element="C" mass="12.011"/>
<Type name="opls_348" class="opls_348" element="N" mass="14.0067"/>
<Type name="opls_349" class="opls_349" element="C" mass="12.011"/>
<Type name="opls_350" class="opls_350" element="C" mass="12.011"/>
<Type name="opls_351" class="opls_351" element="C" mass="12.011"/>
<Type name="opls_352" class="opls_352" element="N" mass="14.0067"/>
<Type name="opls_353" class="opls_353" element="C" mass="12.011"/>
<Type name="opls_354" class="opls_354" element="N" mass="14.0067"/>
<Type name="opls_354B" class="opls_354B" element="N" mass="14.0067"/>
<Type name="opls_355" class="opls_355" element="H" mass="1.008"/>
<Type name="opls_356" class="opls_356" element="N" mass="14.0067"/>
<Type name="opls_357" class="opls_357" element="H" mass="1.008"/>
<Type name="opls_358" class="opls_358" element="H" mass="1.008"/>
<Type name="opls_359" class="opls_359" element="H" mass="1.008"/>
<Type name="opls_360" class="opls_360" element="H" mass="1.008"/>
<Type name="opls_361" class="opls_361" element="N" mass="14.0067"/>
<Type name="opls_362" class="opls_362" element="C" mass="12.011"/>
<Type name="opls_363" class="opls_363" element="N" mass="14.0067"/>
<Type name="opls_364" class="opls_364" element="C" mass="12.011"/>
<Type name="opls_365" class="opls_365" element="C" mass="12.011"/>
<Type name="opls_366" class="opls_366" element="C" mass="12.011"/>
<Type name="opls_367" class="opls_367" element="H" mass="1.008"/>
<Type name="opls_368" class="opls_368" element="N" mass="14.0067"/>
<Type name="opls_369" class="opls_369" element="H" mass="1.008"/>
<Type name="opls_370" class="opls_370" element="O" mass="15.9994"/>
<Type name="opls_371" class="opls_371" element="C" mass="12.011"/>
<Type name="opls_372" class="opls_372" element="H" mass="1.008"/>
<Type name="opls_373" class="opls_373" element="C" mass="12.011"/>
<Type name="opls_374" class="opls_374" element="H" mass="1.008"/>
<Type name="opls_375" class="opls_375" element="C" mass="12.011"/>
<Type name="opls_376" class="opls_376" element="H" mass="1.008"/>
<Type name="opls_377" class="opls_377" element="N" mass="14.0067"/>
<Type name="opls_377B" class="opls_377B" element="N" mass="14.0067"/>
<Type name="opls_378" class="opls_378" element="C" mass="12.011"/>
<Type name="opls_379" class="opls_379" element="N" mass="14.0067"/>
<Type name="opls_380" class="opls_380" element="C" mass="12.011"/>
<Type name="opls_381" class="opls_381" element="C" mass="12.011"/>
<Type name="opls_382" class="opls_382" element="C" mass="12.011"/>
<Type name="opls_383" class="opls_383" element="H" mass="1.008"/>
<Type name="opls_384" class="opls_384" element="O" mass="15.9994"/>
<Type name="opls_385" class="opls_385" element="H" mass="1.008"/>
<Type name="opls_386" class="opls_386" element="N" mass="14.0067"/>
<Type name="opls_387" class="opls_387" element="H" mass="1.008"/>
<Type name="opls_388" class="opls_388" element="H" mass="1.008"/>
<Type name="opls_389" class="opls_389" element="H" mass="1.008"/>
<Type name="opls_390" class="opls_390" element="H" mass="1.008"/>
<Type name="opls_391" class="opls_391" element="C" mass="12.011"/>
<Type name="opls_392" class="opls_392" element="H" mass="1.008"/>
<Type name="opls_393" class="opls_393" element="P" mass="30.97376"/>
<Type name="opls_394" class="opls_394" element="O" mass="15.9994"/>
<Type name="opls_395" class="opls_395" element="O" mass="15.9994"/>
<Type name="opls_396" class="opls_396" element="C" mass="12.011"/>
<Type name="opls_400" class="opls_400" element="F" mass="18.9984"/>
<Type name="opls_401" class="opls_401" element="Cl" mass="35.453" def="[Cl]" desc="Chloride Ion(Cl-)" doi="https://doi.org/10.1021/ja00316a012"/>
<Type name="opls_402" class="opls_402" element="Br" mass="79.904"/>
<Type name="opls_403" class="opls_403" element="I" mass="126.9045"/>
<Type name="opls_404" class="opls_404" element="Li" mass="6.941"/>
<Type name="opls_405" class="opls_405" element="Na" mass="22.98977"/>
<Type name="opls_406" class="opls_406" element="Li" mass="6.941" def="Li" desc="Li+ cation" doi="10.1021/j100384a009"/>
<Type name="opls_407" class="opls_407" element="Na" mass="22.98977"/>
<Type name="opls_408" class="opls_408" element="K" mass="39.0983"/>
<Type name="opls_409" class="opls_409" element="Rb" mass="85.4678"/>
<Type name="opls_410" class="opls_410" element="Cs" mass="132.9054"/>
<Type name="opls_411" class="opls_411" element="Mg" mass="24.305"/>
<Type name="opls_412" class="opls_412" element="Ca" mass="40.08"/>
<Type name="opls_413" class="opls_413" element="Sr" mass="87.62"/>
<Type name="opls_414" class="opls_414" element="Ba" mass="137.33"/>
<Type name="opls_415" class="opls_415" element="C" mass="12.011"/>
<Type name="opls_416" class="opls_416" element="H" mass="1.008"/>
<Type name="opls_417" class="opls_417" element="S" mass="32.06"/>
<Type name="opls_418" class="opls_418" element="C" mass="12.011"/>
<Type name="opls_419" class="opls_419" element="H" mass="1.008"/>
<Type name="opls_420" class="opls_420" element="O" mass="15.9994"/>
<Type name="opls_421" class="opls_421" element="C" mass="12.011"/>
<Type name="opls_422" class="opls_422" element="H" mass="1.008"/>
<Type name="opls_423" class="opls_423" element="C" mass="12.011"/>
<Type name="opls_424" class="opls_424" element="N" mass="14.0067"/>
<Type name="opls_425" class="opls_425" element="C" mass="12.011"/>
<Type name="opls_426" class="opls_426" element="H" mass="1.008"/>
<Type name="opls_427" class="opls_427" element="N" mass="14.0067"/>
<Type name="opls_428" class="opls_428" element="H" mass="1.008"/>
<Type name="opls_429" class="opls_429" element="C" mass="12.011"/>
<Type name="opls_430" class="opls_430" element="H" mass="1.008"/>
<Type name="opls_431" class="opls_431" element="C" mass="12.011"/>
<Type name="opls_432" class="opls_432" element="H" mass="1.008"/>
<Type name="opls_433" class="opls_433" mass="0.0"/>
<Type name="opls_434" class="opls_434" element="O" mass="15.9994"/>
<Type name="opls_435" class="opls_435" element="H" mass="1.008"/>
<Type name="opls_436" class="opls_436" mass="0.0"/>
<Type name="opls_437" class="opls_437" element="O" mass="15.9994"/>
<Type name="opls_440" class="opls_440" element="P" mass="30.97376"/>
<Type name="opls_441" class="opls_441" element="O" mass="15.9994"/>
<Type name="opls_442" class="opls_442" element="O" mass="15.9994"/>
<Type name="opls_443" class="opls_443" element="C" mass="12.011"/>
<Type name="opls_444" class="opls_444" element="H" mass="1.008"/>
<Type name="opls_445" class="opls_445" element="P" mass="30.97376"/>
<Type name="opls_446" class="opls_446" element="O" mass="15.9994"/>
<Type name="opls_447" class="opls_447" element="O" mass="15.9994"/>
<Type name="opls_448" class="opls_448" element="C" mass="12.011"/>
<Type name="opls_449" class="opls_449" element="H" mass="1.008"/>
<Type name="opls_450" class="opls_450" element="P" mass="30.97376"/>
<Type name="opls_451" class="opls_451" element="O" mass="15.9994"/>
<Type name="opls_452" class="opls_452" element="O" mass="15.9994"/>
<Type name="opls_453" class="opls_453" element="C" mass="12.011"/>
<Type name="opls_454" class="opls_454" element="H" mass="1.008"/>
<Type name="opls_455" class="opls_455" element="C" mass="12.011"/>
<Type name="opls_456" class="opls_456" element="H" mass="1.008"/>
<Type name="opls_457" class="opls_457" element="C" mass="12.011"/>
<Type name="opls_458" class="opls_458" element="C" mass="12.011"/>
<Type name="opls_459" class="opls_459" element="H" mass="1.008"/>
<Type name="opls_460" class="opls_460" element="C" mass="12.011"/>
<Type name="opls_461" class="opls_461" element="C" mass="12.011"/>
<Type name="opls_462" class="opls_462" element="H" mass="1.008"/>
<Type name="opls_463" class="opls_463" element="C" mass="12.011"/>
<Type name="opls_465" class="C_2" element="C" mass="12.011" def="[C;X3]([O;X1])([O;X2])" overrides="opls_277" desc="C in C=O in ester" doi="10.1002/jcc.1092"/>
<Type name="opls_466" class="O_2" element="O" mass="15.9994" def="[O;X1]([C;%opls_465]([O;%opls_467]))" overrides="opls_278" desc="O in C=O in ester" doi="10.1002/jcc.1092"/>
<Type name="opls_467" class="OS" element="O" mass="15.9994" def="[O;X2]([C;%opls_465])([!H])" overrides='opls_180' desc="O connected to R of O=C-O-R in esters" doi="10.1002/jcc.1092"/>
<Type name="opls_468" class="CT" element="C" mass="12.011" def="[C;X4]([O;%opls_467])(H)(H)H" overrides='opls_181' desc="methoxy C in esters" doi="10.1002/jcc.1092"/>
<Type name="opls_469" class="HC" element="H" mass="1.008" def="H[C;%opls_468,%opls_490]" overrides='opls_185' desc="methoxy Hs in esters; alpha-alkoxy hydrogen" doi="10.1002/jcc.1092"/>
<Type name="opls_470" class="opls_470" element="C" mass="12.011"/>
<Type name="opls_471" class="opls_471" element="C" mass="12.011"/>
<Type name="opls_472" class="opls_472" element="C" mass="12.011"/>
<Type name="opls_473" class="opls_473" element="O" mass="15.9994"/>
<Type name="opls_474" class="opls_474" element="S" mass="32.06"/>
<Type name="opls_475" class="opls_475" element="O" mass="15.9994"/>
<Type name="opls_476" class="opls_476" element="C" mass="12.011"/>
<Type name="opls_477" class="opls_477" element="H" mass="1.008"/>
<Type name="opls_478" class="opls_478" element="N" mass="14.0067"/>
<Type name="opls_479" class="opls_479" element="H" mass="1.008"/>
<Type name="opls_480" class="opls_480" element="N" mass="14.0067"/>
<Type name="opls_481" class="opls_481" element="H" mass="1.008"/>
<Type name="opls_482" class="opls_482" element="C" mass="12.011"/>
<Type name="opls_483" class="opls_483" element="H" mass="1.008"/>
<Type name="opls_484" class="opls_484" element="C" mass="12.011"/>
<Type name="opls_485" class="opls_485" element="H" mass="1.008"/>
<Type name="opls_486" class="opls_486" element="C" mass="12.011"/>
<Type name="opls_487" class="opls_487" element="H" mass="1.008"/>
<Type name="opls_488" class="opls_488" element="C" mass="12.011"/>
<Type name="opls_490" class="CT" element="C" mass="12.011" def="[C;X4]([O;%opls_467])(H)(H)C" overrides="opls_182" desc="ethoxy carbon; C(H2OS) ethyl ester" doi="10.1002/jcc.1092"/>
<Type name="opls_491" class="opls_491" element="C" mass="12.011"/>
<Type name="opls_492" class="opls_492" element="C" mass="12.011"/>
<Type name="opls_493" class="opls_493" element="S" mass="32.06"/>
<Type name="opls_494" class="opls_494" element="O" mass="15.9994"/>
<!--
A published source does not appear to exist for atom-types
opls_496, opls_497, and opls_498. DOIs refer to the following
two papers:
1. 10.1021/ja9539195
Lists the LJ params for these atom types in Ref. 18; however, the
charges used in this paper differ from those in this XML.
2. 10.1021/acs.jpcb.7b04233
Paper from W. Jorgensen's group that uses the same parameters for these
atom types as in this XML (however this is NOT where they were
derived).
-->
<Type name="opls_496" class="SZ" element="S" mass="32.06" def="[S;X3]([O;%opls_497])(C)(C)" desc="sulfoxide - all atom" doi="10.1021/ja9539195, 10.1021/acs.jpcb.7b04233"/>
<Type name="opls_497" class="OY" element="O" mass="15.9994" def="[O;X1][S;X3]" desc="sulfoxide - all atom" doi="10.1021/ja9539195, 10.1021/acs.jpcb.7b04233"/>
<Type name="opls_498" class="CT" element="C" mass="12.011" def="[C;X4]([S;X3])(H)(H)(H)" desc="CH3 all-atom C: sulfoxide" doi="10.1021/ja9539195, 10.1021/acs.jpcb.7b04233"/>
<Type name="opls_499" class="opls_499" element="C" mass="12.011"/>
<Type name="opls_500" class="opls_500" element="C" mass="12.011"/>
<Type name="opls_501" class="opls_501" element="C" mass="12.011"/>
<Type name="opls_502" class="opls_502" element="C" mass="12.011"/>
<Type name="opls_503" class="opls_503" element="N" mass="14.0067"/>
<Type name="opls_504" class="opls_504" element="H" mass="1.008"/>
<Type name="opls_505" class="opls_505" element="C" mass="12.011"/>
<Type name="opls_506" class="opls_506" element="C" mass="12.011"/>
<Type name="opls_507" class="opls_507" element="C" mass="12.011"/>
<Type name="opls_508" class="opls_508" element="C" mass="12.011"/>
<Type name="opls_509" class="opls_509" element="C" mass="12.011"/>
<Type name="opls_510" class="opls_510" element="C" mass="12.011"/>
<Type name="opls_511" class="opls_511" element="N" mass="14.0067"/>
<Type name="opls_512" class="opls_512" element="N" mass="14.0067"/>
<Type name="opls_513" class="opls_513" element="H" mass="1.008"/>
<Type name="opls_514" class="opls_514" element="C" mass="12.011"/>
<Type name="opls_515" class="opls_515" element="C" mass="12.011"/>
<Type name="opls_516" class="opls_516" element="C" mass="12.011"/>
<Type name="opls_517" class="opls_517" element="C" mass="12.011"/>
<Type name="opls_518" class="opls_518" element="C" mass="12.011"/>
<Type name="opls_520" class="NC" element="N" mass="14.0067" def="[N;X2;r6]1[C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6]1" desc="N in pyridine" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_521" class="CA" element="C" mass="12.011" def="[C;X3;r6][N;%opls_520]" desc="C1 in pyridine" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_522" class="CA" element="C" mass="12.011" def="[C;X3;r6][C;%opls_521]" desc="C2 in pyridine" overrides="opls_142" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_523" class="CA" element="C" mass="12.011" def="[C;X3;r6]([C;%opls_522])[C;%opls_522]" desc="C3 in pyridine" overrides="opls_142" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_524" class="HA" element="H" mass="1.008" def="H[C;%opls_521]" desc="H1 in pyridine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_525" class="HA" element="H" mass="1.008" def="H[C;%opls_522]" desc="H2 in pyridine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_526" class="HA" element="H" mass="1.008" def="H[C;%opls_523]" desc="H3 in pyridine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_527" class="opls_527" element="N" mass="14.0067"/>
<Type name="opls_528" class="opls_528" element="C" mass="12.011"/>
<Type name="opls_529" class="opls_529" element="H" mass="1.008"/>
<Type name="opls_530" class="NC" element="N" mass="14.0067" def="[N;X2;r6]1[C;X3;r6][C;X3;r6][C;X3;r6][N;X2;r6][C;X3;r6]1" desc="N in pyrimidine" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_531" class="CQ" element="C" mass="12.011" def="[C;X3;r6]([N;%opls_530])[N;%opls_530]" desc="C2 in pyrimidine" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_532" class="CA" element="C" mass="12.011" def="[C;X3;r6]([N;%opls_530])[C;X3;r6]" desc="C4 in pyrimidine" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_533" class="CA" element="C" mass="12.011" def="[C;X3;r6]([C;%opls_532])[C;%opls_532]" desc="C5 in pyrimidine" overrides="opls_142" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_534" class="HA" element="H" mass="1.008" def="H[C;%opls_531]" desc="H2 in pyrimidine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_535" class="HA" element="H" mass="1.008" def="H[C;%opls_532]" desc="H4 in pyrimidine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_536" class="HA" element="H" mass="1.008" def="H[C;%opls_533]" desc="H5 in pyrimidine" overrides="opls_144" doi="10.1016/S0166-1280(97)00237-6"/>
<Type name="opls_537" class="opls_537" element="N" mass="14.0067"/>
<Type name="opls_538" class="opls_538" element="C" mass="12.011"/>
<Type name="opls_539" class="opls_539" element="C" mass="12.011"/>
<Type name="opls_540" class="opls_540" element="H" mass="1.008"/>
<Type name="opls_541" class="opls_541" element="H" mass="1.008"/>
<Type name="opls_542" class="NA" element="N" mass="14.0067" def="[N;X3;r5]1[C;X3;r5][C;X3;r5][C;X3;r5][C;X3;r5]1H" desc="N in pyrrole" doi="10.1021/jp981200o"/>
<Type name="opls_543" class="CW" element="C" mass="12.01100" def="[C;X3;r5]([N;%opls_542])" desc="C2 in pyrrole" doi="10.1021/jp981200o"/>
<Type name="opls_544" class="CS" element="C" mass="12.01100" def="[C;X3;r5]([C;%opls_543])" desc="C3 in pyrrole" overrides="opls_142" doi="10.1021/jp981200o"/>
<Type name="opls_545" class="H" element="H" mass="1.00800" def="H[N;%opls_542]" desc="H1 in pyrrole" doi="10.1021/jp981200o"/>
<Type name="opls_546" class="HA" element="H" mass="1.00800" def="H[C;%opls_543]" desc="H2 in pyrrole" overrides="opls_144" doi="10.1021/jp981200o"/>
<Type name="opls_547" class="HA" element="H" mass="1.00800" def="H[C;%opls_544]" desc="H3 in pyrrole" overrides="opls_144" doi="10.1021/jp981200o"/>
<Type name="opls_548" class="opls_548" element="N" mass="14.0067"/>
<Type name="opls_549" class="opls_549" element="N" mass="14.0067"/>
<Type name="opls_550" class="opls_550" element="C" mass="12.011"/>
<Type name="opls_551" class="opls_551" element="C" mass="12.011"/>
<Type name="opls_552" class="opls_552" element="C" mass="12.011"/>
<Type name="opls_553" class="opls_553" element="H" mass="1.008"/>
<Type name="opls_554" class="opls_554" element="H" mass="1.008"/>
<Type name="opls_555" class="opls_555" element="H" mass="1.008"/>
<Type name="opls_556" class="opls_556" element="H" mass="1.008"/>
<Type name="opls_557" class="opls_557" element="N" mass="14.0067"/>
<Type name="opls_558" class="opls_558" element="C" mass="12.011"/>
<Type name="opls_559" class="opls_559" element="N" mass="14.0067"/>
<Type name="opls_560" class="opls_560" element="C" mass="12.011"/>
<Type name="opls_561" class="opls_561" element="C" mass="12.011"/>
<Type name="opls_562" class="opls_562" element="H" mass="1.008"/>
<Type name="opls_563" class="opls_563" element="H" mass="1.008"/>
<Type name="opls_564" class="opls_564" element="H" mass="1.008"/>
<Type name="opls_565" class="opls_565" element="H" mass="1.008"/>
<Type name="opls_566" class="opls_566" element="O" mass="15.9994"/>
<Type name="opls_567" class="opls_567" element="C" mass="12.011"/>
<Type name="opls_568" class="opls_568" element="C" mass="12.011"/>
<Type name="opls_569" class="opls_569" element="H" mass="1.008"/>
<Type name="opls_570" class="opls_570" element="H" mass="1.008"/>
<Type name="opls_571" class="opls_571" element="O" mass="15.9994"/>
<Type name="opls_572" class="opls_572" element="C" mass="12.011"/>
<Type name="opls_573" class="opls_573" element="N" mass="14.0067"/>
<Type name="opls_574" class="opls_574" element="C" mass="12.011"/>
<Type name="opls_575" class="opls_575" element="C" mass="12.011"/>
<Type name="opls_576" class="opls_576" element="H" mass="1.008"/>
<Type name="opls_577" class="opls_577" element="H" mass="1.008"/>
<Type name="opls_578" class="opls_578" element="H" mass="1.008"/>
<Type name="opls_579" class="opls_579" element="O" mass="15.9994"/>
<Type name="opls_580" class="opls_580" element="N" mass="14.0067"/>
<Type name="opls_581" class="opls_581" element="C" mass="12.011"/>
<Type name="opls_582" class="opls_582" element="C" mass="12.011"/>
<Type name="opls_583" class="opls_583" element="C" mass="12.011"/>
<Type name="opls_584" class="opls_584" element="H" mass="1.008"/>
<Type name="opls_585" class="opls_585" element="H" mass="1.008"/>
<Type name="opls_586" class="opls_586" element="H" mass="1.008"/>
<Type name="opls_587" class="opls_587" element="N" mass="14.0067"/>
<Type name="opls_588" class="opls_588" element="C" mass="12.011"/>
<Type name="opls_589" class="opls_589" element="C" mass="12.011"/>
<Type name="opls_590" class="opls_590" element="C" mass="12.011"/>
<Type name="opls_591" class="opls_591" element="C" mass="12.011"/>
<Type name="opls_592" class="opls_592" element="C" mass="12.011"/>
<Type name="opls_593" class="opls_593" element="C" mass="12.011"/>
<Type name="opls_594" class="opls_594" element="C" mass="12.011"/>
<Type name="opls_595" class="opls_595" element="C" mass="12.011"/>
<Type name="opls_596" class="opls_596" element="H" mass="1.008"/>
<Type name="opls_597" class="opls_597" element="H" mass="1.008"/>
<Type name="opls_598" class="opls_598" element="H" mass="1.008"/>
<Type name="opls_599" class="opls_599" element="H" mass="1.008"/>
<Type name="opls_600" class="opls_600" element="H" mass="1.008"/>
<Type name="opls_601" class="opls_601" element="H" mass="1.008"/>
<Type name="opls_602" class="opls_602" element="H" mass="1.008"/>
<Type name="opls_603" class="opls_603" element="N" mass="14.0067"/>
<Type name="opls_604" class="opls_604" element="C" mass="12.011"/>
<Type name="opls_605" class="opls_605" element="C" mass="12.011"/>
<Type name="opls_606" class="opls_606" element="C" mass="12.011"/>
<Type name="opls_607" class="opls_607" element="C" mass="12.011"/>
<Type name="opls_608" class="opls_608" element="C" mass="12.011"/>
<Type name="opls_609" class="opls_609" element="C" mass="12.011"/>
<Type name="opls_610" class="opls_610" element="C" mass="12.011"/>
<Type name="opls_611" class="opls_611" element="C" mass="12.011"/>
<Type name="opls_612" class="opls_612" element="C" mass="12.011"/>
<Type name="opls_613" class="opls_613" element="H" mass="1.008"/>
<Type name="opls_614" class="opls_614" element="H" mass="1.008"/>
<Type name="opls_615" class="opls_615" element="H" mass="1.008"/>
<Type name="opls_616" class="opls_616" element="H" mass="1.008"/>
<Type name="opls_617" class="opls_617" element="H" mass="1.008"/>
<Type name="opls_618" class="opls_618" element="H" mass="1.008"/>
<Type name="opls_619" class="opls_619" element="H" mass="1.008"/>
<Type name="opls_620" class="opls_620" element="N" mass="14.0067"/>
<Type name="opls_621" class="opls_621" element="C" mass="12.011"/>
<Type name="opls_622" class="opls_622" element="N" mass="14.0067"/>
<Type name="opls_623" class="opls_623" element="C" mass="12.011"/>
<Type name="opls_624" class="opls_624" element="C" mass="12.011"/>
<Type name="opls_625" class="opls_625" element="C" mass="12.011"/>
<Type name="opls_626" class="opls_626" element="N" mass="14.0067"/>
<Type name="opls_627" class="opls_627" element="C" mass="12.011"/>
<Type name="opls_628" class="opls_628" element="N" mass="14.0067"/>
<Type name="opls_629" class="opls_629" element="H" mass="1.008"/>
<Type name="opls_630" class="opls_630" element="H" mass="1.008"/>
<Type name="opls_631" class="opls_631" element="H" mass="1.008"/>
<Type name="opls_632" class="opls_632" element="H" mass="1.008"/>
<Type name="opls_633" class="opls_633" element="S" mass="32.06"/>
<Type name="opls_634" class="opls_634" element="C" mass="12.011"/>
<Type name="opls_635" class="opls_635" element="N" mass="14.0067"/>
<Type name="opls_636" class="opls_636" element="C" mass="12.011"/>
<Type name="opls_637" class="opls_637" element="C" mass="12.011"/>
<Type name="opls_638" class="opls_638" element="H" mass="1.008"/>
<Type name="opls_639" class="opls_639" element="H" mass="1.008"/>
<Type name="opls_640" class="opls_640" element="H" mass="1.008"/>
<Type name="opls_641" class="opls_641" element="N" mass="14.0067"/>
<Type name="opls_642" class="opls_642" element="C" mass="12.011"/>
<Type name="opls_643" class="opls_643" element="H" mass="1.008"/>
<Type name="opls_644" class="opls_644" element="C" mass="12.011"/>
<Type name="opls_645" class="opls_645" element="C" mass="12.011"/>
<Type name="opls_646" class="opls_646" element="N" mass="14.0067"/>
<Type name="opls_647" class="opls_647" element="C" mass="12.011"/>
<Type name="opls_648" class="opls_648" element="C" mass="12.011"/>
<Type name="opls_649" class="opls_649" element="C" mass="12.011"/>
<Type name="opls_650" class="opls_650" element="C" mass="12.011"/>
<Type name="opls_651" class="opls_651" element="C" mass="12.011"/>
<Type name="opls_652" class="opls_652" element="C" mass="12.011"/>
<Type name="opls_653" class="opls_653" element="H" mass="1.008"/>
<Type name="opls_654" class="opls_654" element="H" mass="1.008"/>
<Type name="opls_655" class="opls_655" element="H" mass="1.008"/>
<Type name="opls_656" class="opls_656" element="H" mass="1.008"/>
<Type name="opls_670" class="opls_670" element="C" mass="12.011"/>
<Type name="opls_671" class="opls_671" element="C" mass="12.011"/>
<Type name="opls_672" class="opls_672" element="C" mass="12.011"/>
<Type name="opls_673" class="opls_673" element="C" mass="12.011"/>
<Type name="opls_674" class="opls_674" element="C" mass="12.011"/>
<Type name="opls_675" class="opls_675" element="C" mass="12.011"/>
<Type name="opls_676" class="opls_676" element="C" mass="12.011"/>
<Type name="opls_677" class="opls_677" element="C" mass="12.011"/>
<!--
Parameters for the α-carbon in alkyl pyrroles (opls_678 and opls_679)
do not appear to have a published source. It appears with OPLS that for
most α-carbons the epsilon and sigma used are the same as for alkane
carbons and the charge is simply adjusted to preserve molecular charge
neutrality.
-->
<Type name="opls_678" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)[C;%opls_543]" desc="CH3, 2-methyl pyrrole" overrides="opls_679"/>
<Type name="opls_679" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)[C;%opls_543]" desc="CH2, 2-ethyl pyrrole" overrides="opls_136"/>
<Type name="opls_680" class="opls_680" element="C" mass="12.011"/>
<Type name="opls_681" class="opls_681" element="C" mass="12.011"/>
<Type name="opls_697" class="opls_697" element="Ac" mass="227.03"/>
<Type name="opls_698" class="opls_698" element="Th" mass="232.04"/>
<Type name="opls_699" class="opls_699" element="Am" mass="243.06"/>
<Type name="opls_700" class="opls_700" element="C" mass="12.011"/>
<Type name="opls_701" class="opls_701" element="C" mass="12.011"/>
<Type name="opls_702" class="opls_702" element="H" mass="1.008"/>
<Type name="opls_703" class="opls_703" element="La" mass="138.91"/>
<Type name="opls_704" class="opls_704" element="Nd" mass="144.24"/>
<Type name="opls_705" class="opls_705" element="Eu" mass="151.96"/>
<Type name="opls_706" class="opls_706" element="Gd" mass="157.25"/>
<Type name="opls_707" class="opls_707" element="Yb" mass="173.04"/>
<Type name="opls_708" class="opls_708" element="C" mass="12.011"/>
<Type name="opls_709" class="opls_709" element="Cl" mass="35.453"/>
<Type name="opls_710" class="opls_710" element="H" mass="1.008"/>
<!--
Parameters for cyclopropanes (opls_711, opls_712, opls_713) do not appear
to have a published source. However, the LJ parameters are identical to
those for linear alkanes.
-->
<Type name="opls_711" class="CY" element="C" mass="12.01100" def="[C;X4;r3]1(H)(H)[C;X4;r3][C;X4;r3]1" overrides="opls_136,opls_712"/>
<Type name="opls_712" class="CY" element="C" mass="12.01100" def="[C;X4;r3]1(H)[C;X4;r3][C;X4;r3]1" overrides="opls_137,opls_713"/>
<Type name="opls_713" class="CY" element="C" mass="12.01100" def="[C;X4;r3]1[C;X4;r3][C;X4;r3]1"/>
<Type name="opls_714" class="opls_714" element="C" mass="12.011"/>
<Type name="opls_715" class="opls_715" element="H" mass="1.008"/>
<Type name="opls_716" class="opls_716" element="C" mass="12.011"/>
<Type name="opls_717" class="opls_717" element="H" mass="1.008"/>
<Type name="opls_718" class="CA" element="C" mass="12.01100" def="[C;X3;r6]1(F)[C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6][C;X3;r6]1" overrides="opls_145" doi="10.1021/jp0484579"/>
<Type name="opls_719" class="F" element="F" mass="18.9984" def="F[C;%opls_718]" desc="fluorobenzene F" overrides="opls_965" doi="10.1021/jp0484579"/>
<Type name="opls_720" class="opls_720" element="C" mass="12.011"/>
<Type name="opls_721" class="opls_721" element="F" mass="18.9984"/>
<Type name="opls_722" class="opls_722" element="Br" mass="79.904"/>
<Type name="opls_724" class="opls_724" element="C" mass="12.011"/>
<Type name="opls_725" class="opls_725" element="C" mass="12.011"/>
<Type name="opls_726" class="opls_726" element="F" mass="18.9984"/>
<Type name="opls_727" class="opls_727" element="C" mass="12.011"/>
<Type name="opls_728" class="opls_728" element="F" mass="18.9984"/>
<Type name="opls_729" class="opls_729" element="C" mass="12.011"/>
<Type name="opls_730" class="opls_730" element="Br" mass="79.904"/>
<Type name="opls_731" class="opls_731" element="C" mass="12.011"/>
<Type name="opls_732" class="opls_732" element="I" mass="126.9045"/>
<Type name="opls_733" class="opls_733" element="C" mass="12.011"/>
<Type name="opls_734" class="opls_734" element="S" mass="32.06"/>
<Type name="opls_735" class="opls_735" element="C" mass="12.011"/>
<Type name="opls_736" class="opls_736" element="C" mass="12.011"/>
<Type name="opls_737" class="opls_737" element="C" mass="12.011"/>
<Type name="opls_738" class="opls_738" element="C" mass="12.011"/>
<Type name="opls_739" class="opls_739" element="C" mass="12.011"/>
<Type name="opls_740" class="opls_740" element="H" mass="1.008"/>
<Type name="opls_741" class="opls_741" element="H" mass="1.008"/>
<Type name="opls_742" class="opls_742" element="C" mass="12.011"/>
<Type name="opls_743" class="opls_743" element="N" mass="14.0067"/>
<Type name="opls_744" class="opls_744" element="H" mass="1.008"/>
<Type name="opls_745" class="opls_745" element="H" mass="1.008"/>
<Type name="opls_746" class="opls_746" element="H" mass="1.008"/>
<Type name="opls_747" class="opls_747" element="C" mass="12.011"/>
<Type name="opls_748" class="opls_748" element="C" mass="12.011"/>
<Type name="opls_749" class="opls_749" element="N" mass="14.0067"/>
<Type name="opls_750" class="opls_750" element="N" mass="14.0067"/>
<Type name="opls_751" class="opls_751" element="N" mass="14.0067"/>
<Type name="opls_752" class="opls_752" element="C" mass="12.011"/>
<Type name="opls_753" class="NZ" element="N" mass="14.0067" def="[N;X1]C" desc="N in RCN nitriles" doi="10.1002/jcc.1092"/>
<Type name="opls_754" class="CZ" element="C" mass="12.01100" def="[C;X2][N;%opls_753]" desc="C in RCN nitriles" doi="10.1002/jcc.1092"/>
<Type name="opls_755" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)[C;%opls_754]" desc="C of CH3 in CH3CN" overrides="opls_135,opls_756" doi="10.1002/jcc.1092"/>
<Type name="opls_756" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)[C;%opls_754]" desc="C of CH2 in RCH2CN" overrides="opls_136,opls_757" doi="10.1002/jcc.1092"/>
<Type name="opls_757" class="CT" element="C" mass="12.01100" def="[C;X4](H)[C;%opls_754]" desc="C of CH in R2CHCN" overrides="opls_137,opls_758" doi="10.1002/jcc.1092"/>
<Type name="opls_758" class="CT" element="C" mass="12.01100" def="[C;X4][C;%opls_754]" desc="C of C in R3CCN" doi="10.1002/jcc.1092"/>
<Type name="opls_759" class="HC" element="H" mass="1.00800" def="HC[C;%opls_754]" desc="HC-CT-CN alpha-H in nitriles" overrides="opls_140" doi="10.1002/jcc.1092"/>
<Type name="opls_760" class="NO" element="N" mass="14.0067" def="[N;X3]([O;X1])([O;X1])" desc="N in nitro R-NO2" overrides="opls_239" doi="10.1002/jcc.1092"/>
<Type name="opls_761" class="ON" element="O" mass="15.9994" def="[O;X1][N][O;X1]" desc="O in nitro R-NO2" doi="10.1002/jcc.1092"/>
<Type name="opls_762" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)[N;%opls_760]" desc="CT-NO2 nitromethane" doi="10.1002/jcc.1092"/>
<Type name="opls_763" class="HC" element="H" mass="1.00800" def="H([C;X4][N;%opls_760])" desc="HC-CT-NO2 alpha-H in nitroalkanes" overrides="opls_140" doi="10.1002/jcc.1092"/>
<Type name="opls_764" class="CT" element="C" mass="12.01100" def="[C;X4](C)(H)(H)[N;%opls_760]" desc="CT-NO2 nitroethane" overrides="opls_136" doi="10.1002/jcc.1092"/>
<Type name="opls_765" class="opls_765" element="C" mass="12.011"/>
<Type name="opls_766" class="opls_766" element="C" mass="12.011"/>
<Type name="opls_767" class="NO" element="N" mass="14.0067" def="[N;X3]([O;X1])([O;X1])[C;X3;r6]" desc="N in nitro Ar-NO2" overrides="opls_760" doi="10.1002/jcc.1092"/>
<Type name="opls_768" class="CA" element="C" mass="12.01100" def="[C;X3;r6][N;%opls_767]" desc="C(NO2) nitrobenzene" overrides="opls_145" doi="10.1002/jcc.1092"/>
<Type name="opls_771" class="O" element="O" mass="15.9994" def="[O;X1][C;X3;%opls_772]" desc="propylene carbonate O (Luciennes param.)"/>
<Type name="opls_772" class="C" element="C" mass="12.011" def="[C;X3;r5]1[O;X2;r5][C;X4;r5][C;X4;r5][O;X2;r5]1" desc="propylene carbonate C=O"/>
<Type name="opls_773" class="OS" element="O" mass="15.9994" def="[O;X2;r5]1[C;X4;r5][C;X4;r5][O;X2;r5][C;X3;r5]1" desc="propylene OS" overrides="opls_180"/>
<Type name="opls_774" class="CT" element="C" mass="12.011" def="[C;X4;r5]1(H)(H)[C;X4;r5][O;X2;r5][C;X3;r5][O;X2;r5]1" desc="propylene carbonate C in CH2" overrides="opls_182"/>
<Type name="opls_775" class="CT" element="C" mass="12.011" def="[C;X4;r5]1(H)(C)[C;X4;r5][O;X2;r5][C;X3;r5][O;X2;r5]1" desc="propylene carbonate C in CH" overrides="opls_182"/>
<Type name="opls_776" class="CT" element="C" mass="12.011" def="[C;X4](H)(H)(H)[C;%opls_775]" desc="propylene carbonate C in CH3" overrides="opls_135"/>
<Type name="opls_777" class="HC" element="H" mass="1.008" def="H[C;%opls_774]" desc="propylene carbonate H in CH2" overrides="opls_185,opls_140"/>
<Type name="opls_778" class="HC" element="H" mass="1.008" def="H[C;%opls_775]" desc="propylene carbonate H in CH" overrides="opls_185,opls_140"/>
<Type name="opls_779" class="HC" element="H" mass="1.008" def="H[C;%opls_776]" desc="propylene carbonate H in CH3" overrides="opls_185,opls_140"/>
<Type name="opls_781" class="opls_781" element="P" mass="30.97376"/>
<Type name="opls_782" class="opls_782" element="C" mass="12.011"/>
<Type name="opls_783" class="opls_783" element="C" mass="12.011"/>
<Type name="opls_784" class="opls_784" element="H" mass="1.008"/>
<Type name="opls_785" class="opls_785" element="P" mass="30.97376"/>
<Type name="opls_786" class="opls_786" element="F" mass="18.9984"/>
<Type name="opls_787" class="opls_787" element="N" mass="14.0067"/>
<Type name="opls_788" class="opls_788" element="O" mass="15.9994"/>
<Type name="opls_795" class="opls_795" element="O" mass="15.9994"/>
<Type name="opls_796" class="opls_796" element="H" mass="1.008"/>
<Type name="opls_797" class="opls_797" mass="0.0"/>
<Type name="opls_900" class="NT" element="N" mass="14.0067" def="[N;X3](H)(H)C" desc="N primary amines" doi="10.1021/ja984106u"/>
<Type name="opls_901" class="NT" element="N" mass="14.0067" def="[N;X3](H)([C;!%opls_235;!%opls_543])([C;!%opls_235;!%opls_543])" desc="N for secondary amines" doi="10.1021/ja984106u"/>
<Type name="opls_902" class="NT" element="N" mass="14.0067"/>
<Type name="opls_903" class="CT" element="C" mass="12.01100" def="[C;X4](H)(H)(H)([N;%opls_900])" desc="CH3(N) primary aliphatic amines" overrides="opls_906" doi="10.1021/ja984106u"/>
<Type name="opls_904" class="CT" element="C" mass="12.011" def="[C;X4](H)(H)(H)([N;%opls_901])" desc="CH3(N) secondary aliphatic amines" overrides="opls_906" doi="10.1021/ja984106u"/>
<Type name="opls_905" class="CT" element="C" mass="12.011"/>
<Type name="opls_906" class="CT" element="C" mass="12.01100" def="[C;X4]([N;%opls_900])(H)(H)" desc="CH2(N) primary aliphatic amines" overrides="opls_136" doi="10.1021/ja984106u"/>
<Type name="opls_906B" class="opls_906B" element="C" mass="12.011"/>
<Type name="opls_907" class="opls_907" element="C" mass="12.011"/>
<Type name="opls_908" class="opls_908" element="C" mass="12.011"/>
<Type name="opls_909" class="H" element="H" mass="1.00800" def="H[N;%opls_900]" desc="H(N) primary amines" doi="10.1021/ja984106u"/>
<Type name="opls_910" class="H" element="H" mass="1.008" def="H[N;%opls_901]" desc="H(N) secondary amines" doi="10.1021/ja984106u"/>
<Type name="opls_911" class="HC" element="H" mass="1.00800" def="H([C;%opls_903,%opls_904,%opls_905,%opls_906,%opls_908])" desc="H(C) for C bonded to N in amines, diamines (aziridine H2,H3)" overrides="opls_140" doi="10.1021/ja984106u"/>
<Type name="opls_912" class="opls_912" element="C" mass="12.011"/>
<Type name="opls_912B" class="opls_912B" element="C" mass="12.011"/>
<Type name="opls_913" class="opls_913" element="C" mass="12.011"/>
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