src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <FunctionType Name="ANGRES">
   5     <FEP Name="Yes">
   6       <Lambda Name="0">
   7         <Real Name="Epot ">19.255553222592368</Real>
   8         <Real Name="dVdlambda ">17.933946647238329</Real>
   9         <Sequence Name="Forces">
  10           <Int Name="Length">4</Int>
  11           <Vector>
  12             <Real Name="X">-33.872433635623793</Real>
  13             <Real Name="Y">-16.627117981766133</Real>
  14             <Real Name="Z">-32.05171446440977</Real>
  15           </Vector>
  16           <Vector>
  17             <Real Name="X">33.872433635623793</Real>
  18             <Real Name="Y">16.627117981766133</Real>
  19             <Real Name="Z">32.05171446440977</Real>
  20           </Vector>
  21           <Vector>
  22             <Real Name="X">33.235321841139466</Real>
  23             <Real Name="Y">16.540336629871206</Real>
  24             <Real Name="Z">32.779849991833771</Real>
  25           </Vector>
  26           <Vector>
  27             <Real Name="X">-33.235321841139466</Real>
  28             <Real Name="Y">-16.540336629871206</Real>
  29             <Real Name="Z">-32.779849991833771</Real>
  30           </Vector>
  31         </Sequence>
  32         <Shift-Forces Name="Shift-forces">
  33           <Vector Name="Central">
  34             <Real Name="X">0</Real>
  35             <Real Name="Y">0</Real>
  36             <Real Name="Z">0</Real>
  37           </Vector>
  38         </Shift-Forces>
  39       </Lambda>
  40       <Lambda Name="0.5">
  41         <Real Name="Epot ">29.988458579460524</Real>
  42         <Real Name="dVdlambda ">19.786946565001198</Real>
  43         <Sequence Name="Forces">
  44           <Int Name="Length">4</Int>
  45           <Vector>
  46             <Real Name="X">-5.2633018529882065</Real>
  47             <Real Name="Y">-2.5836212958506053</Real>
  48             <Real Name="Z">-4.9803875902958907</Real>
  49           </Vector>
  50           <Vector>
  51             <Real Name="X">5.2633018529882065</Real>
  52             <Real Name="Y">2.5836212958506053</Real>
  53             <Real Name="Z">4.9803875902958907</Real>
  54           </Vector>
  55           <Vector>
  56             <Real Name="X">5.1643036019460737</Real>
  57             <Real Name="Y">2.5701366890123012</Real>
  58             <Real Name="Z">5.0935296547823441</Real>
  59           </Vector>
  60           <Vector>
  61             <Real Name="X">-5.1643036019460737</Real>
  62             <Real Name="Y">-2.5701366890123012</Real>
  63             <Real Name="Z">-5.0935296547823441</Real>
  64           </Vector>
  65         </Sequence>
  66         <Shift-Forces Name="Shift-forces">
  67           <Vector Name="Central">
  68             <Real Name="X">0</Real>
  69             <Real Name="Y">0</Real>
  70             <Real Name="Z">0</Real>
  71           </Vector>
  72         </Shift-Forces>
  73       </Lambda>
  74       <Lambda Name="1">
  75         <Real Name="Epot ">39.04767735234671</Real>
  76         <Real Name="dVdlambda ">21.652453207614126</Real>
  77         <Sequence Name="Forces">
  78           <Int Name="Length">4</Int>
  79           <Vector>
  80             <Real Name="X">54.555838171988853</Real>
  81             <Real Name="Y">26.78007631922253</Real>
  82             <Real Name="Z">51.623339682807455</Real>
  83           </Vector>
  84           <Vector>
  85             <Real Name="X">-54.555838171988853</Real>
  86             <Real Name="Y">-26.78007631922253</Real>
  87             <Real Name="Z">-51.623339682807455</Real>
  88           </Vector>
  89           <Vector>
  90             <Real Name="X">-53.529689052287722</Real>
  91             <Real Name="Y">-26.640303976873156</Real>
  92             <Real Name="Z">-52.796094036059458</Real>
  93           </Vector>
  94           <Vector>
  95             <Real Name="X">53.529689052287722</Real>
  96             <Real Name="Y">26.640303976873156</Real>
  97             <Real Name="Z">52.796094036059458</Real>
  98           </Vector>
  99         </Sequence>
 100         <Shift-Forces Name="Shift-forces">
 101           <Vector Name="Central">
 102             <Real Name="X">0</Real>
 103             <Real Name="Y">0</Real>
 104             <Real Name="Z">0</Real>
 105           </Vector>
 106         </Shift-Forces>
 107       </Lambda>
 108     </FEP>
 109   </FunctionType>
 110 </ReferenceData>