<ForceField>
  <Info>
    <DateGenerated>2018-01-26</DateGenerated>
    <Source Source="toppar/non_charmm/toppar_water_ions_tip5p.str" md5hash="4fe0864ddee5e5328419c7dd48b499b2" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_aug15.tgz">toppar/non_charmm/toppar_water_ions_tip5p.str</Source>
    <Reference Reference="M.W. Mahoney and W.L. Jorgensen. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J. Chem Phys. 112:8910-8922, 2000." forcefield="tip5p">M.W. Mahoney and W.L. Jorgensen. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J. Chem Phys. 112:8910-8922, 2000.</Reference>
    <Reference Reference="Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063" forcefield="ions">Beglov, D. and Roux, B., Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 1994, 100: 9050-9063</Reference>
    <Reference Reference="['Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)']" forcefield="ions" type="zinc">['Stote, R.H. and Karplus, M. Zinc Binding in Proteins and Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: Structure, Function, and Genetics 23:12-31 (1995)']</Reference>
  </Info>
  <AtomTypes>
    <Type class="HT" element="H" mass="1.008" name="HT"/>
    <Type class="HX" element="H" mass="1.008" name="HX"/>
    <Type class="OT" element="O" mass="15.9994" name="OT"/>
    <Type class="OX" element="O" mass="15.9994" name="OX"/>
    <Type class="LIT" element="Li" mass="6.941" name="LIT"/>
    <Type class="SOD" element="Na" mass="22.98977" name="SOD"/>
    <Type class="MG" element="Mg" mass="24.305" name="MG"/>
    <Type class="POT" element="K" mass="39.0983" name="POT"/>
    <Type class="CAL" element="Ca" mass="40.08" name="CAL"/>
    <Type class="RUB" element="Rb" mass="85.4678" name="RUB"/>
    <Type class="CES" element="Cs" mass="132.90545" name="CES"/>
    <Type class="BAR" element="Ba" mass="137.327" name="BAR"/>
    <Type class="ZN" element="Zn" mass="65.37" name="ZN"/>
    <Type class="CAD" element="Cd" mass="112.411" name="CAD"/>
    <Type class="CLA" element="Cl" mass="35.45" name="CLA"/>
    <Type class="LP" mass="0.0" name="LP"/>
  </AtomTypes>
  <Residues>
    <Residue name="TIP5">
      <Atom charge="0.0" name="OH2" type="OT"/>
      <Atom charge="0.241" name="H1" type="HT"/>
      <Atom charge="0.241" name="H2" type="HT"/>
      <Atom charge="-0.241" name="LP1" type="LP"/>
      <Atom charge="-0.241" name="LP2" type="LP"/>
      <Bond atomName1="OH2" atomName2="H1"/>
      <Bond atomName1="OH2" atomName2="H2"/>
      <VirtualSite atomName1="OH2" atomName2="H1" atomName3="H2" index="0" p1="-0.04041512765608711" p2="0" p3="0.057154330164408206" siteName="LP1" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1"/>
      <VirtualSite atomName1="OH2" atomName2="H1" atomName3="H2" index="1" p1="-0.04041512765608711" p2="0" p3="-0.057154330164408206" siteName="LP2" type="localCoords" wo1="1" wo2="0" wo3="0" wx1="-1.0" wx2="0.5" wx3="0.5" wy1="0" wy2="-1" wy3="1"/>
    </Residue>
    <Residue name="OH">
      <Atom charge="-1.32" name="O1" type="OX"/>
      <Atom charge="0.32" name="H1" type="HX"/>
      <Bond atomName1="O1" atomName2="H1"/>
    </Residue>
    <Residue name="LIT">
      <Atom charge="1.0" name="LIT" type="LIT"/>
    </Residue>
    <Residue name="SOD">
      <Atom charge="1.0" name="SOD" type="SOD"/>
    </Residue>
    <Residue name="MG">
      <Atom charge="2.0" name="MG" type="MG"/>
    </Residue>
    <Residue name="POT">
      <Atom charge="1.0" name="POT" type="POT"/>
    </Residue>
    <Residue name="CAL">
      <Atom charge="2.0" name="CAL" type="CAL"/>
    </Residue>
    <Residue name="RUB">
      <Atom charge="1.0" name="RUB" type="RUB"/>
    </Residue>
    <Residue name="CES">
      <Atom charge="1.0" name="CES" type="CES"/>
    </Residue>
    <Residue name="BAR">
      <Atom charge="2.0" name="BAR" type="BAR"/>
    </Residue>
    <Residue name="ZN2">
      <Atom charge="2.0" name="ZN" type="ZN"/>
    </Residue>
    <Residue name="CD2">
      <Atom charge="2.0" name="CD" type="CAD"/>
    </Residue>
    <Residue name="CLA">
      <Atom charge="-1.0" name="CLA" type="CLA"/>
    </Residue>
  </Residues>
  <HarmonicBondForce>
    <Bond k="0.0" length="0.15139000000000002" type1="HT" type2="HT"/>
    <Bond k="376559.99999999994" length="0.09572000000000001" type1="HT" type2="OT"/>
    <Bond k="456055.99999999994" length="0.097" type1="OX" type2="HX"/>
    <Bond k="0.0" length="0.06999999999999999" type1="OT" type2="LP"/>
  </HarmonicBondForce>
  <HarmonicAngleForce>
    <Angle angle="1.8242181341844732" k="460.24" type1="HT" type2="OT" type3="HT"/>
  </HarmonicAngleForce>
  <!--Urey-Bradley terms-->
  <AmoebaUreyBradleyForce/>
  <NonbondedForce coulomb14scale="1.0" lj14scale="1.0">
    <UseAttributeFromResidue name="charge"/>
    <Atom epsilon="0.0" sigma="1.0" type="HT"/>
    <Atom epsilon="0.0" sigma="1.0" type="HX"/>
    <Atom epsilon="0.0" sigma="1.0" type="OT"/>
    <Atom epsilon="0.0" sigma="1.0" type="OX"/>
    <Atom epsilon="0.0" sigma="1.0" type="LIT"/>
    <Atom epsilon="0.0" sigma="1.0" type="SOD"/>
    <Atom epsilon="0.0" sigma="1.0" type="MG"/>
    <Atom epsilon="0.0" sigma="1.0" type="POT"/>
    <Atom epsilon="0.0" sigma="1.0" type="CAL"/>
    <Atom epsilon="0.0" sigma="1.0" type="RUB"/>
    <Atom epsilon="0.0" sigma="1.0" type="CES"/>
    <Atom epsilon="0.0" sigma="1.0" type="BAR"/>
    <Atom epsilon="0.0" sigma="1.0" type="ZN"/>
    <Atom epsilon="0.0" sigma="1.0" type="CAD"/>
    <Atom epsilon="0.0" sigma="1.0" type="CLA"/>
    <Atom epsilon="0.0" sigma="1.0" type="LP"/>
  </NonbondedForce>
  <LennardJonesForce lj14scale="1.0">
    <Atom epsilon="0.0" sigma="1.0" type="HT"/>
    <Atom epsilon="0.192464" sigma="0.04000135244450124" type="HX"/>
    <Atom epsilon="0.66944" sigma="0.3119570951440212" type="OT"/>
    <Atom epsilon="0.50208" sigma="0.30290556416771536" type="OX"/>
    <Atom epsilon="0.00974872" sigma="0.23118821735741807" type="LIT"/>
    <Atom epsilon="0.1962296" sigma="0.2513670733232967" type="SOD"/>
    <Atom epsilon="0.06276" sigma="0.2111429961992604" type="MG"/>
    <Atom epsilon="0.364008" sigma="0.3142645228240047" type="POT"/>
    <Atom epsilon="0.50208" sigma="0.24357170953956878" type="CAL"/>
    <Atom epsilon="0.6276" sigma="0.3385415128933289" type="RUB"/>
    <Atom epsilon="0.79496" sigma="0.37417746161894255" type="CES"/>
    <Atom epsilon="0.6276" sigma="0.33675971545704825" type="BAR"/>
    <Atom epsilon="1.046" sigma="0.194215920554594" type="ZN"/>
    <Atom epsilon="0.50208" sigma="0.2417899121032881" type="CAD"/>
    <Atom epsilon="0.6276" sigma="0.4044680180357141" type="CLA"/>
    <Atom epsilon="0.0" sigma="1.0" type="LP"/>
    <NBFixPair epsilon="0.35093300000000005" sigma="0.3323943117381606" type1="CLA" type2="SOD"/>
    <NBFixPair epsilon="0.477963424" sigma="0.3635757668730725" type1="CLA" type2="POT"/>
    <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC" type2="SOD"/>
    <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OCL" type2="SOD"/>
    <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OC2D2" type2="SOD"/>
    <NBFixPair epsilon="0.31388368000000005" sigma="0.28419669108676826" type1="OG2D2" type2="SOD"/>
  </LennardJonesForce>
  <InitializationScript>
EXPECTED_VERSION = "charmm36"
if hasattr(self, "_charmm_ff_version"):
    if self._charmm_ff_version != EXPECTED_VERSION:
        raise RuntimeError(f"CHARMM force field versions ({self._charmm_ff_version} and {EXPECTED_VERSION}) incompatible")
else:
    self._charmm_ff_version = EXPECTED_VERSION
  </InitializationScript>
</ForceField>
