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Unverified Commit 6f169809 authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #2004 from peastman/7.2_branch 

Fix disulfides in Amber14
parents 89d08a94 715e69e0
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wrappers/python/simtk/openmm/app/data/amber14/protein.ff14SB.xml
View file @ 6f169809
...@@ -272,6 +272,7 @@ ...@@ -272,6 +272,7 @@
<Bond atomName1="C" atomName2="O"/> <Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="N"/> <ExternalBond atomName="N"/>
<ExternalBond atomName="C"/> <ExternalBond atomName="C"/>
<ExternalBond atomName="SG"/>
</Residue> </Residue>
<Residue name="GLH"> <Residue name="GLH">
<Atom charge="-0.4157" name="N" type="protein-N"/> <Atom charge="-0.4157" name="N" type="protein-N"/>
......
wrappers/python/simtk/openmm/app/data/amber14/protein.ff15ipq.xml
View file @ 6f169809
...@@ -283,6 +283,7 @@ ...@@ -283,6 +283,7 @@
<Bond atomName1="C" atomName2="O"/> <Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="N"/> <ExternalBond atomName="N"/>
<ExternalBond atomName="C"/> <ExternalBond atomName="C"/>
<ExternalBond atomName="SG"/>
</Residue> </Residue>
<Residue name="GLH"> <Residue name="GLH">
<Atom name="N" type="protein-N" charge="-0.51112"/> <Atom name="N" type="protein-N" charge="-0.51112"/>
......
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