src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_0.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <FunctionType Name="LJ14">
   5     <FEP Name="Yes">
   6       <Lambda Name="0">
   7         <Real Name="Epot Coulomb14">0.21407271220614837</Real>
   8         <Real Name="Epot LJ14">-0.39771349695163671</Real>
   9         <Real Name="dVdlCoul ">-0.21851037383566912</Real>
  10         <Real Name="dVdlVdw ">0.41875860652489377</Real>
  11         <Sequence Name="Forces">
  12           <Int Name="Length">3</Int>
  13           <Vector>
  14             <Real Name="X">0.030442842705220918</Real>
  15             <Real Name="Y">0.033210373860240998</Real>
  16             <Real Name="Z">0.035977905015261082</Real>
  17           </Vector>
  18           <Vector>
  19             <Real Name="X">0.89301764058624677</Real>
  20             <Real Name="Y">1.7860352811724916</Real>
  21             <Real Name="Z">2.6790529217587382</Real>
  22           </Vector>
  23           <Vector>
  24             <Real Name="X">-0.92346048329146768</Real>
  25             <Real Name="Y">-1.8192456550327325</Real>
  26             <Real Name="Z">-2.7150308267739991</Real>
  27           </Vector>
  28         </Sequence>
  29         <Shift-Forces Name="Shift-forces">
  30           <Vector Name="Central">
  31             <Real Name="X">0</Real>
  32             <Real Name="Y">0</Real>
  33             <Real Name="Z">0</Real>
  34           </Vector>
  35         </Shift-Forces>
  36       </Lambda>
  37       <Lambda Name="0.5">
  38         <Real Name="Epot Coulomb14">0.10595201107466379</Real>
  39         <Real Name="Epot LJ14">-0.19369895958475428</Real>
  40         <Real Name="dVdlCoul ">-0.21402396676422034</Real>
  41         <Real Name="dVdlVdw ">0.39750692921973912</Real>
  42         <Sequence Name="Forces">
  43           <Int Name="Length">3</Int>
  44           <Vector>
  45             <Real Name="X">0.015221397582715825</Real>
  46             <Real Name="Y">0.016605160999326352</Real>
  47             <Real Name="Z">0.017988924415936882</Real>
  48           </Vector>
  49           <Vector>
  50             <Real Name="X">0.42958890996342458</Real>
  51             <Real Name="Y">0.85917781992684816</Real>
  52             <Real Name="Z">1.2887667298902727</Real>
  53           </Vector>
  54           <Vector>
  55             <Real Name="X">-0.44481030754614043</Real>
  56             <Real Name="Y">-0.87578298092617457</Real>
  57             <Real Name="Z">-1.3067556543062095</Real>
  58           </Vector>
  59         </Sequence>
  60         <Shift-Forces Name="Shift-forces">
  61           <Vector Name="Central">
  62             <Real Name="X">0</Real>
  63             <Real Name="Y">0</Real>
  64             <Real Name="Z">0</Real>
  65           </Vector>
  66         </Shift-Forces>
  67       </Lambda>
  68       <Lambda Name="1">
  69         <Real Name="Epot Coulomb14">0</Real>
  70         <Real Name="Epot LJ14">0</Real>
  71         <Real Name="dVdlCoul ">-0.20983019696952224</Real>
  72         <Real Name="dVdlVdw ">0.37749364747323017</Real>
  73         <Sequence Name="Forces">
  74           <Int Name="Length">3</Int>
  75           <Vector>
  76             <Real Name="X">0</Real>
  77             <Real Name="Y">0</Real>
  78             <Real Name="Z">0</Real>
  79           </Vector>
  80           <Vector>
  81             <Real Name="X">0</Real>
  82             <Real Name="Y">0</Real>
  83             <Real Name="Z">0</Real>
  84           </Vector>
  85           <Vector>
  86             <Real Name="X">0</Real>
  87             <Real Name="Y">0</Real>
  88             <Real Name="Z">0</Real>
  89           </Vector>
  90         </Sequence>
  91         <Shift-Forces Name="Shift-forces">
  92           <Vector Name="Central">
  93             <Real Name="X">0</Real>
  94             <Real Name="Y">0</Real>
  95             <Real Name="Z">0</Real>
  96           </Vector>
  97         </Shift-Forces>
  98       </Lambda>
  99     </FEP>
 100   </FunctionType>
 101 </ReferenceData>