src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_1.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">0.1445520414957524</Real>
   8         <Real Name="Epot LJ14">-0.3979723893321509</Real>
   9         <Real Name="dVdlCoul ">-0.14898844529427274</Real>
  10         <Real Name="dVdlVdw ">0.41901751034443802</Real>
  11         <Sequence Name="Forces">
  12           <Int Name="Length">3</Int>
  13           <Vector>
  14             <Real Name="X">0.010987624164811038</Real>
  15             <Real Name="Y">0.021975248329622051</Real>
  16             <Real Name="Z">0.14283911414254338</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">-0.9040052647510578</Real>
  25             <Real Name="Y">-1.8080105295021136</Real>
  26             <Real Name="Z">-2.8218920359012816</Real>
  27           </Vector>
  28         </Sequence>
  29         <Shift-Forces Name="Shift-forces">
  30           <Vector Name="Central">
  31             <Real Name="X">-0.010987624164811038</Real>
  32             <Real Name="Y">-0.021975248329622051</Real>
  33             <Real Name="Z">-0.14283911414254338</Real>
  34           </Vector>
  35         </Shift-Forces>
  36       </Lambda>
  37       <Lambda Name="0.5">
  38         <Real Name="Epot Coulomb14">0.071191990173256878</Real>
  39         <Real Name="Epot LJ14">-0.19382840291531345</Real>
  40         <Real Name="dVdlCoul ">-0.14450329606174245</Real>
  41         <Real Name="dVdlVdw ">0.39776582160013413</Real>
  42         <Sequence Name="Forces">
  43           <Int Name="Length">3</Int>
  44           <Vector>
  45             <Real Name="X">0.0054936782176173184</Real>
  46             <Real Name="Y">0.010987356435234625</Real>
  47             <Real Name="Z">0.07141781682902508</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">-0.4350825881810419</Real>
  56             <Real Name="Y">-0.87016517636208279</Real>
  57             <Real Name="Z">-1.3601845467192979</Real>
  58           </Vector>
  59         </Sequence>
  60         <Shift-Forces Name="Shift-forces">
  61           <Vector Name="Central">
  62             <Real Name="X">-0.0054936782176173184</Real>
  63             <Real Name="Y">-0.010987356435234625</Real>
  64             <Real Name="Z">-0.07141781682902508</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 ">-0.14031078405845462</Real>
  72         <Real Name="dVdlVdw ">0.37775252841519097</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>