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Commit 813e8ef6 authored by Mark Friedrichs's avatar Mark Friedrichs
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Added ACE and NME residues to Amoeba parameter file

parent 9fffe6da
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wrappers/python/simtk/openmm/app/data/amoeba2009.xml
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......@@ -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" />
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