Created
October 16, 2017 16:08
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TIP4PEW force field file from OpenMM
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<ForceField> | |
<AtomTypes> | |
<Type name="tip4pew-O" class="OW" element="O" mass="15.99943"/> | |
<Type name="tip4pew-H" class="HW" element="H" mass="1.007947"/> | |
<Type name="tip4pew-M" class="MW" mass="0"/> | |
</AtomTypes> | |
<Residues> | |
<Residue name="HOH"> | |
<Atom name="O" type="tip4pew-O"/> | |
<Atom name="H1" type="tip4pew-H"/> | |
<Atom name="H2" type="tip4pew-H"/> | |
<Atom name="M" type="tip4pew-M"/> | |
<VirtualSite type="average3" siteName="M" atomName1="O" atomName2="H1" atomName3="H2" weight1="0.786646558" weight2="0.106676721" weight3="0.106676721"/> | |
<Bond atomName1="O" atomName2="H1"/> | |
<Bond atomName1="O" atomName2="H2"/> | |
</Residue> | |
</Residues> | |
<HarmonicBondForce> | |
<Bond class1="OW" class2="HW" length="0.09572" k="462750.4"/> | |
</HarmonicBondForce> | |
<HarmonicAngleForce> | |
<Angle class1="HW" class2="OW" class3="HW" angle="1.82421813418" k="836.8"/> | |
</HarmonicAngleForce> | |
<NonbondedForce coulomb14scale="0.5" lj14scale="0.5"> | |
<Atom type="tip4pew-O" charge="0" sigma="0.316435" epsilon="0.680946"/> | |
<Atom type="tip4pew-H" charge="0.52422" sigma="1" epsilon="0"/> | |
<Atom type="tip4pew-M" charge="-1.04844" sigma="1" epsilon="0"/> | |
</NonbondedForce> | |
</ForceField> |
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