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openmmforcefields/amber/ffxml/ff10.xml
John Chodera fe144eaba0 Update all Amber force fields to AmberTools 20.15
2021-01-26 16:31:47 -05:00

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<ForceField>
<Info>
<DateGenerated>2021-01-26</DateGenerated>
<Source Source="oldff/leaprc.ff10" md5hash="0c7dea53297086f5fa5bcc00a1447226" sourcePackage="AmberTools" sourcePackageVersion="20.15">oldff/leaprc.ff10</Source>
<Reference>Hornak, V., Abel, R., Okur, A., Strockbine, B., Roitberg, A., and Simmerling, C. (2006). Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins 65, 712-725.</Reference>
<Reference>Perez, A., Marchan, I., Svozil, D., Sponer, J., Cheatham, T.E., Laughton, C.A., and Orozco, M. (2007). Refinement of the AMBER Force Field for Nucleic Acids: Improving the Description of alpha/gamma Conformers. Biophysical Journal 92, 3817-3829.</Reference>
<Reference>Banas, P., Hollas, D., Zgarbova, M., Jurecka, P., Orozco, M., Cheatham, T.E., Sponer, J., and Otyepka, M. (2010). Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins. J. Chem. Theory Comput. 6, 3836-3849.</Reference>
<Reference>Zgarbova, M., Otyepka, M., Sponer, J., Mladek, A., Banas, P., Cheatham, T.E., and Jurecka, P. (2011). Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles. J. Chem. Theory. Comput. 7, 2886-2902.</Reference>
</Info>
<AtomTypes>
<Type element="C" name="C" class="C" mass="12.01"/>
<Type element="C" name="CA" class="CA" mass="12.01"/>
<Type element="C" name="CB" class="CB" mass="12.01"/>
<Type element="C" name="CC" class="CC" mass="12.01"/>
<Type element="C" name="CI" class="CI" mass="12.01"/>
<Type element="C" name="CK" class="CK" mass="12.01"/>
<Type element="C" name="CP" class="CP" mass="12.01"/>
<Type element="C" name="CM" class="CM" mass="12.01"/>
<Type element="C" name="CS" class="CS" mass="12.01"/>
<Type element="C" name="CN" class="CN" mass="12.01"/>
<Type element="C" name="CQ" class="CQ" mass="12.01"/>
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<Type element="C" name="CW" class="CW" mass="12.01"/>
<Type element="C" name="C*" class="C*" mass="12.01"/>
<Type element="C" name="CX" class="CX" mass="12.01"/>
<Type element="C" name="C5" class="C5" mass="12.01"/>
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<Residue name="CTYR">
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<Bond atomName1="N" atomName2="H2"/>
<Bond atomName1="N" atomName2="H3"/>
<Bond atomName1="N" atomName2="CA"/>
<Bond atomName1="CA" atomName2="HA2"/>
<Bond atomName1="CA" atomName2="HA3"/>
<Bond atomName1="CA" atomName2="C"/>
<Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="C"/>
</Residue>
<Residue name="NHID">
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<Atom name="H1" type="H" charge="0.1963"/>
<Atom name="H2" type="H" charge="0.1963"/>
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<Atom name="CA" type="CX" charge="0.0964"/>
<Atom name="HA" type="HP" charge="0.0958"/>
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<Atom name="HB2" type="HC" charge="0.0209"/>
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<Atom name="CG" type="CC" charge="-0.0399"/>
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<Atom name="HD1" type="H" charge="0.3632"/>
<Atom name="CE1" type="CR" charge="0.2127"/>
<Atom name="HE1" type="H5" charge="0.1385"/>
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<Atom name="HD2" type="H4" charge="0.1299"/>
<Atom name="C" type="C" charge="0.6123"/>
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<Bond atomName1="N" atomName2="H1"/>
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<Bond atomName1="CA" atomName2="HA"/>
<Bond atomName1="CA" atomName2="CB"/>
<Bond atomName1="CA" atomName2="C"/>
<Bond atomName1="CB" atomName2="HB2"/>
<Bond atomName1="CB" atomName2="HB3"/>
<Bond atomName1="CB" atomName2="CG"/>
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<Bond atomName1="ND1" atomName2="HD1"/>
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<Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="C"/>
</Residue>
<Residue name="NHIE">
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<Atom name="H2" type="H" charge="0.2016"/>
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<Bond atomName1="CA" atomName2="C"/>
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<Bond atomName1="CB" atomName2="CG"/>
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<Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="C"/>
</Residue>
<Residue name="NHIP">
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<Atom name="C" type="C" charge="0.7214"/>
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</Residue>
<Residue name="NILE">
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</Residue>
<Residue name="NLEU">
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</Residue>
<Residue name="NLYS">
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</Residue>
<Residue name="NMET">
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</Residue>
<Residue name="NPHE">
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</Residue>
<Residue name="NPRO">
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</Residue>
<Residue name="NSER">
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<ExternalBond atomName="C"/>
</Residue>
<Residue name="NTHR">
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<Improper type1="C4" type2="C" type3="C4" type4="CT" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
<Improper type1="CA" type2="C4" type3="N2" type4="NC" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
<Improper type1="C" type2="CA" type3="CA" type4="OS" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
<Improper type1="NA" type2="CC" type3="CR" type4="P" periodicity1="2" phase1="3.141592653589793" k1="4.6024"/>
<Improper type1="CB" type2="C*" type3="CA" type4="CN" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CN" type2="CA" type3="CB" type4="NA" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CB" type2="CB" type3="N*" type4="NC" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CB" type2="C" type3="CB" type4="NB" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CB" type2="CA" type3="CB" type4="NB" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CJ" type2="H1" type3="H1" type4="OH" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CJ" type2="CT" type3="H1" type4="OH" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CJ" type2="CT" type3="H1" type4="H1" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CJ" type2="H1" type3="H1" type4="OS" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
<Improper type1="CJ" type2="CT" type3="H1" type4="OS" periodicity1="2" phase1="3.141592653589793" k1="0.0"/>
</PeriodicTorsionForce>
<NonbondedForce coulomb14scale="0.8333333333333334" lj14scale="0.5">
<UseAttributeFromResidue name="charge"/>
<Atom type="C" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CA" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CB" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CC" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CI" sigma="0.3399669508423535" epsilon="0.4577296"/>
<Atom type="CK" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CP" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CM" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CS" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CN" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CQ" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CR" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CT" sigma="0.3399669508423535" epsilon="0.4577296"/>
<Atom type="CV" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CW" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="C*" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="CX" sigma="0.3399669508423535" epsilon="0.4577296"/>
<Atom type="C5" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="C4" sigma="0.3399669508423535" epsilon="0.359824"/>
<Atom type="H" sigma="0.10690784617684071" epsilon="0.06568879999999999"/>
<Atom type="HC" sigma="0.2649532787749369" epsilon="0.06568879999999999"/>
<Atom type="H1" sigma="0.2471353044121301" epsilon="0.06568879999999999"/>
<Atom type="H2" sigma="0.22931733004932334" epsilon="0.06568879999999999"/>
<Atom type="HA" sigma="0.25996424595335105" epsilon="0.06276"/>
<Atom type="H4" sigma="0.2510552587719476" epsilon="0.06276"/>
<Atom type="H5" sigma="0.24214627159054422" epsilon="0.06276"/>
<Atom type="HO" sigma="1.0" epsilon="0.0"/>
<Atom type="HS" sigma="0.10690784617684071" epsilon="0.06568879999999999"/>
<Atom type="HP" sigma="0.19599771799087468" epsilon="0.06568879999999999"/>
<Atom type="N" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="NA" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="NB" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="NC" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="N2" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="N3" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="N*" sigma="0.3249998523775958" epsilon="0.7112800000000001"/>
<Atom type="O" sigma="0.2959921901149463" epsilon="0.87864"/>
<Atom type="O2" sigma="0.2959921901149463" epsilon="0.87864"/>
<Atom type="OH" sigma="0.3066473387839048" epsilon="0.8803136"/>
<Atom type="OS" sigma="0.3000012343465779" epsilon="0.7112800000000001"/>
<Atom type="OP" sigma="0.3296325257119256" epsilon="0.7112800000000001"/>
<Atom type="P" sigma="0.37417746161894255" epsilon="0.8368000000000001"/>
<Atom type="S" sigma="0.35635948725613575" epsilon="1.046"/>
<Atom type="SH" sigma="0.35635948725613575" epsilon="1.046"/>
</NonbondedForce>
</ForceField>
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