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Automate CYS CHARMM patch inclusion #76
Description
We need to manually include the DISU patch in the CHARMM force field, since we don't automatically convert this:
<Patch name="DISU" residues="2">
<RemoveAtom name="1:HG1"/>
<RemoveAtom name="2:HG1"/>
<ChangeAtom charge="-0.1" name="1:CB" type="CT2"/>
<ChangeAtom charge="-0.1" name="2:CB" type="CT2"/>
<ChangeAtom charge="-0.08" name="1:SG" type="SM"/>
<ChangeAtom charge="-0.08" name="2:SG" type="SM"/>
<AddBond atomName1="1:SG" atomName2="2:SG"/>
<ApplyToResidue name="1:CYS"/>
<ApplyToResidue name="2:CYS"/>
</Patch>
Activity
epretti commentedon Mar 27, 2025
With #356, there is now a mechanism for this patch to be automatically included in the FFXML during conversion.