32 lines
1.4 KiB
XML
32 lines
1.4 KiB
XML
<ForceField>
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<Info>
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<Reference>Lee-Ping Wang, Todd J. Martinez and Vijay S. Pande. Building force fields - an automatic, systematic and reproducible approach. Journal of Physical Chemistry Letters, ASAP, 2014. DOI: 10.1021/jz500737m.</Reference>
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</Info>
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<AtomTypes>
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<Type name="tip4p-fb-O" class="OW" element="O" mass="15.99943"/>
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<Type name="tip4p-fb-H" class="HW" element="H" mass="1.007947"/>
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<Type name="tip4p-fb-M" class="MW" mass="0"/>
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</AtomTypes>
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<Residues>
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<Residue name="HOH">
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<Atom name="O" type="tip4p-fb-O"/>
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<Atom name="H1" type="tip4p-fb-H"/>
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<Atom name="H2" type="tip4p-fb-H"/>
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<Atom name="M" type="tip4p-fb-M"/>
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<VirtualSite type="average3" index="3" atom1="0" atom2="1" atom3="2" weight1="8.203146574531e-01" weight2="8.984267127345e-02" weight3="8.984267127345e-02" />
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<Bond from="0" to="1"/>
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<Bond from="0" to="2"/>
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</Residue>
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</Residues>
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<HarmonicBondForce>
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<Bond class1="OW" class2="HW" length="0.09572" k="462750.4"/>
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</HarmonicBondForce>
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<HarmonicAngleForce>
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<Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="836.8"/>
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</HarmonicAngleForce>
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<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
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<Atom type="tip4p-fb-O" charge="0" sigma="3.165552430462e-01" epsilon="7.492790213533e-01" />
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<Atom type="tip4p-fb-H" charge="5.258681106763e-01" sigma="1" epsilon="0" />
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<Atom type="tip4p-fb-M" charge="-1.0517362213526e+00" sigma="1" epsilon="0" />
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</NonbondedForce>
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</ForceField> |