src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.xml

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   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <FunctionType Name="LJ14">
   5     <FEP Name="Yes">
   6       <Lambda Name="0">
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   8         <Real Name="Epot LJ14">-0.79539132295421022</Real>
   9         <Real Name="dVdlCoul ">0.3385142675285866</Real>
  10         <Real Name="dVdlVdw ">0.83748154200529312</Real>
  11         <Sequence Name="Forces">
  12           <Int Name="Length">3</Int>
  13           <Vector>
  14             <Real Name="X">1.6088959673922179</Real>
  15             <Real Name="Y">3.2177919347844322</Real>
  16             <Real Name="Z">4.8266879021766504</Real>
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  20             <Real Name="Y">1.7860352811724916</Real>
  21             <Real Name="Z">2.6790529217587382</Real>
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  25             <Real Name="Y">-5.0038272159569237</Real>
  26             <Real Name="Z">-7.5057408239353887</Real>
  27           </Vector>
  28         </Sequence>
  29         <Shift-Forces Name="Shift-forces">
  30           <Vector Name="Central">
  31             <Real Name="X">-1.6088959673922179</Real>
  32             <Real Name="Y">-3.2177919347844322</Real>
  33             <Real Name="Z">-4.8266879021766504</Real>
  34           </Vector>
  35         </Shift-Forces>
  36       </Lambda>
  37       <Lambda Name="0.5">
  38         <Real Name="Epot Coulomb14">-0.16595391778969223</Real>
  39         <Real Name="Epot LJ14">-0.38738008371883476</Real>
  40         <Real Name="dVdlCoul ">0.33402780694852929</Real>
  41         <Real Name="dVdlVdw ">0.79497818749041516</Real>
  42         <Sequence Name="Forces">
  43           <Int Name="Length">3</Int>
  44           <Vector>
  45             <Real Name="X">0.77157606087074149</Real>
  46             <Real Name="Y">1.5431521217414814</Real>
  47             <Real Name="Z">2.3147281826122228</Real>
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  49           <Vector>
  50             <Real Name="X">0.42958890996342458</Real>
  51             <Real Name="Y">0.85917781992684816</Real>
  52             <Real Name="Z">1.2887667298902727</Real>
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  54           <Vector>
  55             <Real Name="X">-1.2011649708341661</Real>
  56             <Real Name="Y">-2.4023299416683295</Real>
  57             <Real Name="Z">-3.6034949125024953</Real>
  58           </Vector>
  59         </Sequence>
  60         <Shift-Forces Name="Shift-forces">
  61           <Vector Name="Central">
  62             <Real Name="X">-0.77157606087074149</Real>
  63             <Real Name="Y">-1.5431521217414814</Real>
  64             <Real Name="Z">-2.3147281826122228</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 ">0.32983398364534788</Real>
  72         <Real Name="dVdlVdw ">0.75495162409282812</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>
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  82             <Real Name="Y">0</Real>
  83             <Real Name="Z">0</Real>
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  85           <Vector>
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  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>