Tests for listed force potentials.
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_0.xml
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4   <FunctionType Name="PDIHS">
5     <FEP Name="Yes">
6       <Lambda Name="0">
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8         <Real Name="dVdlambda ">6.0697642591084131</Real>
9         <Vector Name="Central shift forces">
10           <Real Name="X">2.8421709430404007e-14</Real>
11           <Real Name="Y">6.0396132539608516e-14</Real>
12           <Real Name="Z">-1.7763568394002505e-15</Real>
13         </Vector>
14         <Sequence Name="Forces">
15           <Int Name="Length">4</Int>
16           <Vector>
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34             <Real Name="Z">-9.858725092672902</Real>
35           </Vector>
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37       </Lambda>
38       <Lambda Name="0.5">
39         <Real Name="Epot ">11.74342359048627</Real>
40         <Real Name="dVdlambda ">2.7178488498712401</Real>
41         <Vector Name="Central shift forces">
42           <Real Name="X">-5.6843418860808015e-14</Real>
43           <Real Name="Y">3.1619151741324458e-13</Real>
44           <Real Name="Z">1.7763568394002505e-15</Real>
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73         <Vector Name="Central shift forces">
74           <Real Name="X">5.6843418860808015e-14</Real>
75           <Real Name="Y">-4.0500935938325711e-13</Real>
76           <Real Name="Z">0</Real>
77         </Vector>
78         <Sequence Name="Forces">
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102     </FEP>
103   </FunctionType>
104 </ReferenceData>