src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_5.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <FunctionType Name="PDIHS">
   5     <FEP Name="No">
   6       <Real Name="Epot ">10.51231076457359</Real>
   7       <Real Name="dVdlambda ">0</Real>
   8       <Sequence Name="Forces">
   9         <Int Name="Length">4</Int>
  10         <Vector>
  11           <Real Name="X">-135.10405414684615</Real>
  12           <Real Name="Y">-73.819456288273358</Real>
  13           <Real Name="Z">-128.76299874444976</Real>
  14         </Vector>
  15         <Vector>
  16           <Real Name="X">136.34191572916239</Real>
  17           <Real Name="Y">73.506242011746963</Real>
  18           <Real Name="Z">127.91931466550059</Real>
  19         </Vector>
  20         <Vector>
  21           <Real Name="X">130.73623897988989</Real>
  22           <Real Name="Y">75.168180443792124</Real>
  23           <Real Name="Z">132.23794167195112</Real>
  24         </Vector>
  25         <Vector>
  26           <Real Name="X">-131.9741005622061</Real>
  27           <Real Name="Y">-74.854966167265744</Real>
  28           <Real Name="Z">-131.39425759300195</Real>
  29         </Vector>
  30       </Sequence>
  31       <Shift-Forces Name="Shift-forces">
  32         <Vector Name="Central">
  33           <Real Name="X">2.8421709430404007e-14</Real>
  34           <Real Name="Y">-1.4210854715202004e-14</Real>
  35           <Real Name="Z">0</Real>
  36         </Vector>
  37       </Shift-Forces>
  38     </FEP>
  39   </FunctionType>
  40 </ReferenceData>