Merge pull request #2013 from pandegroup/7.2_branch

Merge changes from 7.2.1 into master branch

CMakeLists.txt

@@ -142,7 +142,7 @@ ENDIF (NOT CMAKE_CXX_FLAGS_RELEASE)
 SET(OPENMM_LIBRARY_NAME OpenMM)
 SET(OPENMM_MAJOR_VERSION 7)
 SET(OPENMM_MINOR_VERSION 2)
-SET(OPENMM_BUILD_VERSION 0)
+SET(OPENMM_BUILD_VERSION 1)
 
 ADD_DEFINITIONS(-DOPENMM_LIBRARY_NAME=${OPENMM_LIBRARY_NAME}
                 -DOPENMM_MAJOR_VERSION=${OPENMM_MAJOR_VERSION}

wrappers/python/simtk/openmm/app/data/amber14/protein.ff14SB.xml

 <ForceField>
   <Info>
-    <DateGenerated>2017-11-25</DateGenerated>
-    <Source Source="leaprc.protein.ff14SB" md5hash="2fbe80b999846068f2a1b6f3c50fcbb9" sourcePackage="AmberTools" sourcePackageVersion="17">leaprc.protein.ff14SB</Source>
+    <DateGenerated>2018-03-02</DateGenerated>
+    <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>
   </Info>
   <AtomTypes>
@@ -270,6 +270,7 @@
       <Bond atomName1="CB" atomName2="HB3"/>
       <Bond atomName1="CB" atomName2="SG"/>
       <Bond atomName1="C" atomName2="O"/>
+      <ExternalBond atomName="SG"/>
       <ExternalBond atomName="N"/>
       <ExternalBond atomName="C"/>
     </Residue>
@@ -1206,6 +1207,7 @@
       <Bond atomName1="CB" atomName2="SG"/>
       <Bond atomName1="C" atomName2="O"/>
       <Bond atomName1="C" atomName2="OXT"/>
+      <ExternalBond atomName="SG"/>
       <ExternalBond atomName="N"/>
     </Residue>
     <Residue name="CGLN">
@@ -2127,6 +2129,7 @@
       <Bond atomName1="CB" atomName2="HB3"/>
       <Bond atomName1="CB" atomName2="SG"/>
       <Bond atomName1="C" atomName2="O"/>
+      <ExternalBond atomName="SG"/>
       <ExternalBond atomName="C"/>
     </Residue>
     <Residue name="NGLN">