Unverified Commit f49084fc authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #2005 from peastman/ssbond

Regenerated files to fix missing external bonds
parents 6f169809 d7d3aa20
<ForceField> <ForceField>
<Info> <Info>
<DateGenerated>2017-11-25</DateGenerated> <DateGenerated>2018-03-02</DateGenerated>
<Source Source="leaprc.protein.ff14SB" md5hash="2fbe80b999846068f2a1b6f3c50fcbb9" sourcePackage="AmberTools" sourcePackageVersion="17">leaprc.protein.ff14SB</Source> <Source Source="leaprc.protein.ff14SB" md5hash="2fbe80b999846068f2a1b6f3c50fcbb9" sourcePackage="AmberTools" sourcePackageVersion="17.6">leaprc.protein.ff14SB</Source>
<Reference>Maier, J.A., Martinez, C., Kasavajhala, K., Wickstrom, L., Hauser, K.E., and Simmerling, C. (2015). ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. J. Chem. Theory Comput. 11, 3696-3713.</Reference> <Reference>Maier, J.A., Martinez, C., Kasavajhala, K., Wickstrom, L., Hauser, K.E., and Simmerling, C. (2015). ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB. J. Chem. Theory Comput. 11, 3696-3713.</Reference>
</Info> </Info>
<AtomTypes> <AtomTypes>
...@@ -270,9 +270,9 @@ ...@@ -270,9 +270,9 @@
<Bond atomName1="CB" atomName2="HB3"/> <Bond atomName1="CB" atomName2="HB3"/>
<Bond atomName1="CB" atomName2="SG"/> <Bond atomName1="CB" atomName2="SG"/>
<Bond atomName1="C" atomName2="O"/> <Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="SG"/>
<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"/>
...@@ -1207,6 +1207,7 @@ ...@@ -1207,6 +1207,7 @@
<Bond atomName1="CB" atomName2="SG"/> <Bond atomName1="CB" atomName2="SG"/>
<Bond atomName1="C" atomName2="O"/> <Bond atomName1="C" atomName2="O"/>
<Bond atomName1="C" atomName2="OXT"/> <Bond atomName1="C" atomName2="OXT"/>
<ExternalBond atomName="SG"/>
<ExternalBond atomName="N"/> <ExternalBond atomName="N"/>
</Residue> </Residue>
<Residue name="CGLN"> <Residue name="CGLN">
...@@ -2128,6 +2129,7 @@ ...@@ -2128,6 +2129,7 @@
<Bond atomName1="CB" atomName2="HB3"/> <Bond atomName1="CB" atomName2="HB3"/>
<Bond atomName1="CB" atomName2="SG"/> <Bond atomName1="CB" atomName2="SG"/>
<Bond atomName1="C" atomName2="O"/> <Bond atomName1="C" atomName2="O"/>
<ExternalBond atomName="SG"/>
<ExternalBond atomName="C"/> <ExternalBond atomName="C"/>
</Residue> </Residue>
<Residue name="NGLN"> <Residue name="NGLN">
......
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