Skip to content

GitLab

Commit 715e69e0 authored by peastman's avatar peastman
Browse files

Fix disulfides in Amber14

parent 89d08a94
Hide whitespace changes
Inline Side-by-side
Showing with 2 additions and 0 deletions
wrappers/python/simtk/openmm/app/data/amber14/protein.ff14SB.xml
View file @ 715e69e0
...@@ -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 @ 715e69e0
...@@ -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"/>
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment