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ljmartin/methane.xml

Created September 16, 2023 09:31
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methane.xml
<ForceField>
<AtomTypes>
<Type name="metha-C" class="O" element="C" mass="16.04"/>
</AtomTypes>
<Residues>
<Residue name="UME">
<Atom name="C" type="metha-C"/>
</Residue>
</Residues>
<NonbondedForce coulomb14scale="0.833333" lj14scale="0.5">
<Atom type="metha-C" charge="0.0" sigma="0.373" epsilon="1.230096"/>
</NonbondedForce>
</ForceField>
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methaneHydration.ipynb
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single_methane.pdb
REMARK 1 CREATED WITH OPENMM 7.1.1, 2018-04-06
CRYST1 24.668 24.668 24.668 90.00 90.00 90.00 P 1 1
HETATM 1 C UME B 1 13.603 1.517 15.610 1.00 0.00 C
END
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