Skip to content

GitLab

"vscode:/vscode.git/clone" did not exist on "db166090f267d3aa6d3b2d9995756ef494a99796"
Commit 813e8ef6 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Added ACE and NME residues to Amoeba parameter file

parent 9fffe6da
Show whitespace changes
Inline Side-by-side
Showing with 28 additions and 0 deletions
wrappers/python/simtk/openmm/app/data/amoeba2009.xml
View file @ 813e8ef6
......@@ -392,6 +392,34 @@
<Type name="390" class="83" element="Cl" mass="35.453"/>
</AtomTypes>
<Residues>
<Residue name="ACE">
<Atom name="HH31" type="209"/>
<Atom name="CH3" type="208"/>
<Atom name="HH32" type="209"/>
<Atom name="HH33" type="209"/>
<Atom name="C" type="210"/>
<Atom name="O" type="211"/>
<Bond from="0" to="1"/>
<Bond from="1" to="2"/>
<Bond from="1" to="3"/>
<Bond from="1" to="4"/>
<Bond from="4" to="5"/>
<ExternalBond from="4"/>
</Residue>
<Residue name="NME">
<Atom name="N" type="214"/>
<Atom name="H" type="215"/>
<Atom name="CH3" type="216"/>
<Atom name="HH31" type="217"/>
<Atom name="HH32" type="217"/>
<Atom name="HH33" type="217"/>
<Bond from="0" to="1"/>
<Bond from="0" to="2"/>
<Bond from="2" to="3"/>
<Bond from="2" to="4"/>
<Bond from="2" to="5"/>
<ExternalBond from="0"/>
</Residue>
<Residue name="ALA">
<Atom name="C" type="9" />
<Atom name="CA" type="8" />
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