Fix bonded tests
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_2.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">
7         <Real Name="Epot ">7.8512292618807313</Real>
8         <Real Name="dVdlambda ">11.260349831770165</Real>
9         <Sequence Name="Forces">
10           <Int Name="Length">4</Int>
11           <Vector>
12             <Real Name="X">-92.187940109219753</Real>
13             <Real Name="Y">-50.370535941147928</Real>
14             <Real Name="Z">-87.861135563221524</Real>
15           </Vector>
16           <Vector>
17             <Real Name="X">93.032592108263685</Real>
18             <Real Name="Y">50.156814901108795</Real>
19             <Real Name="Z">87.285449675537265</Real>
20           </Vector>
21           <Vector>
22             <Real Name="X">89.207571492139976</Real>
23             <Real Name="Y">51.290834761623593</Real>
24             <Real Name="Z">90.232254864610269</Real>
25           </Vector>
26           <Vector>
27             <Real Name="X">-90.052223491183909</Real>
28             <Real Name="Y">-51.07711372158446</Real>
29             <Real Name="Z">-89.65656897692601</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 ">14.369690091814586</Real>
42         <Real Name="dVdlambda ">14.81115642230229</Real>
43         <Sequence Name="Forces">
44           <Int Name="Length">4</Int>
45           <Vector>
46             <Real Name="X">-141.46421976160718</Real>
47             <Real Name="Y">-77.294584925602948</Real>
48             <Real Name="Z">-134.82465249895395</Real>
49           </Vector>
50           <Vector>
51             <Real Name="X">142.76035498139044</Real>
52             <Real Name="Y">76.966625757191593</Real>
53             <Real Name="Z">133.94125110358124</Real>
54           </Vector>
55           <Vector>
56             <Real Name="X">136.89078509631739</Real>
57             <Real Name="Y">78.706801690961584</Real>
58             <Real Name="Z">138.46318202391402</Real>
59           </Vector>
60           <Vector>
61             <Real Name="X">-138.18692031610064</Real>
62             <Real Name="Y">-78.378842522550229</Real>
63             <Real Name="Z">-137.5797806285413</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 ">22.642250584554784</Real>
76         <Real Name="dVdlambda ">18.241249135321752</Real>
77         <Sequence Name="Forces">
78           <Int Name="Length">4</Int>
79           <Vector>
80             <Real Name="X">-187.13094750170342</Real>
81             <Real Name="Y">-102.24641211928903</Real>
82             <Real Name="Z">-178.3480304152813</Real>
83           </Vector>
84           <Vector>
85             <Real Name="X">188.84549420600155</Real>
86             <Real Name="Y">101.8125829147728</Real>
87             <Real Name="Z">177.17945407549018</Real>
88           </Vector>
89           <Vector>
90             <Real Name="X">181.08114095913697</Real>
91             <Real Name="Y">104.11451319689503</Real>
92             <Real Name="Z">183.16113070782245</Real>
93           </Vector>
94           <Vector>
95             <Real Name="X">-182.79568766343513</Real>
96             <Real Name="Y">-103.6806839923788</Real>
97             <Real Name="Z">-181.99255436803134</Real>
98           </Vector>
99         </Sequence>
100         <Shift-Forces Name="Shift-forces">
101           <Vector Name="Central">
102             <Real Name="X">-2.8421709430404007e-14</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>