src/gromacs/listed_forces/tests/refdata/14Interaction_ListedForcesPairsTest_Ifunc_2.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         <Sofcore Name="beutler">
   8           <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
   9           <Real Name="Epot LJ14">-0.79539132295421022</Real>
  10           <Real Name="dVdlCoul ">0.3385142675285866</Real>
  11           <Real Name="dVdlVdw ">0.83748154200529312</Real>
  12           <Sequence Name="Forces">
  13             <Int Name="Length">3</Int>
  14             <Vector>
  15               <Real Name="X">1.6088959673922179</Real>
  16               <Real Name="Y">3.2177919347844322</Real>
  17               <Real Name="Z">4.8266879021766504</Real>
  18             </Vector>
  19             <Vector>
  20               <Real Name="X">0.89301764058624677</Real>
  21               <Real Name="Y">1.7860352811724916</Real>
  22               <Real Name="Z">2.6790529217587382</Real>
  23             </Vector>
  24             <Vector>
  25               <Real Name="X">-2.5019136079784645</Real>
  26               <Real Name="Y">-5.0038272159569237</Real>
  27               <Real Name="Z">-7.5057408239353887</Real>
  28             </Vector>
  29           </Sequence>
  30           <Shift-Forces Name="Shift-forces">
  31             <Vector Name="Central">
  32               <Real Name="X">-1.6088959673922179</Real>
  33               <Real Name="Y">-3.2177919347844322</Real>
  34               <Real Name="Z">-4.8266879021766504</Real>
  35             </Vector>
  36           </Shift-Forces>
  37         </Sofcore>
  38         <Sofcore Name="gapsys">
  39           <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
  40           <Real Name="Epot LJ14">-0.79539132295421022</Real>
  41           <Real Name="dVdlCoul ">0.33407655239047818</Real>
  42           <Real Name="dVdlVdw ">0.79539132295421022</Real>
  43           <Sequence Name="Forces">
  44             <Int Name="Length">3</Int>
  45             <Vector>
  46               <Real Name="X">1.6088959673922179</Real>
  47               <Real Name="Y">3.2177919347844322</Real>
  48               <Real Name="Z">4.8266879021766504</Real>
  49             </Vector>
  50             <Vector>
  51               <Real Name="X">0.89301764058624677</Real>
  52               <Real Name="Y">1.7860352811724916</Real>
  53               <Real Name="Z">2.6790529217587382</Real>
  54             </Vector>
  55             <Vector>
  56               <Real Name="X">-2.5019136079784645</Real>
  57               <Real Name="Y">-5.0038272159569237</Real>
  58               <Real Name="Z">-7.5057408239353887</Real>
  59             </Vector>
  60           </Sequence>
  61           <Shift-Forces Name="Shift-forces">
  62             <Vector Name="Central">
  63               <Real Name="X">-1.6088959673922179</Real>
  64               <Real Name="Y">-3.2177919347844322</Real>
  65               <Real Name="Z">-4.8266879021766504</Real>
  66             </Vector>
  67           </Shift-Forces>
  68         </Sofcore>
  69         <Sofcore Name="none">
  70           <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
  71           <Real Name="Epot LJ14">-0.79539132295421022</Real>
  72           <Real Name="dVdlCoul ">0.33407655239047818</Real>
  73           <Real Name="dVdlVdw ">0.79539132295421022</Real>
  74           <Sequence Name="Forces">
  75             <Int Name="Length">3</Int>
  76             <Vector>
  77               <Real Name="X">1.6088959673922179</Real>
  78               <Real Name="Y">3.2177919347844322</Real>
  79               <Real Name="Z">4.8266879021766504</Real>
  80             </Vector>
  81             <Vector>
  82               <Real Name="X">0.89301764058624677</Real>
  83               <Real Name="Y">1.7860352811724916</Real>
  84               <Real Name="Z">2.6790529217587382</Real>
  85             </Vector>
  86             <Vector>
  87               <Real Name="X">-2.5019136079784645</Real>
  88               <Real Name="Y">-5.0038272159569237</Real>
  89               <Real Name="Z">-7.5057408239353887</Real>
  90             </Vector>
  91           </Sequence>
  92           <Shift-Forces Name="Shift-forces">
  93             <Vector Name="Central">
  94               <Real Name="X">-1.6088959673922179</Real>
  95               <Real Name="Y">-3.2177919347844322</Real>
  96               <Real Name="Z">-4.8266879021766504</Real>
  97             </Vector>
  98           </Shift-Forces>
  99         </Sofcore>
 100       </Lambda>
 101       <Lambda Name="0.5">
 102         <Sofcore Name="beutler">
 103           <Real Name="Epot Coulomb14">-0.16595391778969223</Real>
 104           <Real Name="Epot LJ14">-0.38738008371883476</Real>
 105           <Real Name="dVdlCoul ">0.33402780694852929</Real>
 106           <Real Name="dVdlVdw ">0.79497818749041516</Real>
 107           <Sequence Name="Forces">
 108             <Int Name="Length">3</Int>
 109             <Vector>
 110               <Real Name="X">0.77157606087074149</Real>
 111               <Real Name="Y">1.5431521217414814</Real>
 112               <Real Name="Z">2.3147281826122228</Real>
 113             </Vector>
 114             <Vector>
 115               <Real Name="X">0.42958890996342458</Real>
 116               <Real Name="Y">0.85917781992684816</Real>
 117               <Real Name="Z">1.2887667298902727</Real>
 118             </Vector>
 119             <Vector>
 120               <Real Name="X">-1.2011649708341661</Real>
 121               <Real Name="Y">-2.4023299416683295</Real>
 122               <Real Name="Z">-3.6034949125024953</Real>
 123             </Vector>
 124           </Sequence>
 125           <Shift-Forces Name="Shift-forces">
 126             <Vector Name="Central">
 127               <Real Name="X">-0.77157606087074149</Real>
 128               <Real Name="Y">-1.5431521217414814</Real>
 129               <Real Name="Z">-2.3147281826122228</Real>
 130             </Vector>
 131           </Shift-Forces>
 132         </Sofcore>
 133         <Sofcore Name="gapsys">
 134           <Real Name="Epot Coulomb14">-0.12262214526217577</Real>
 135           <Real Name="Epot LJ14">-0.39769566147710511</Real>
 136           <Real Name="dVdlCoul ">0.27046205463933159</Real>
 137           <Real Name="dVdlVdw ">0.79539132295421022</Real>
 138           <Sequence Name="Forces">
 139             <Int Name="Length">3</Int>
 140             <Vector>
 141               <Real Name="X">0.48344354533118644</Real>
 142               <Real Name="Y">0.96688709066237177</Real>
 143               <Real Name="Z">1.4503306359935582</Real>
 144             </Vector>
 145             <Vector>
 146               <Real Name="X">0.61465102353521561</Real>
 147               <Real Name="Y">1.2293020470704299</Real>
 148               <Real Name="Z">1.8439530706056453</Real>
 149             </Vector>
 150             <Vector>
 151               <Real Name="X">-1.0980945688664021</Real>
 152               <Real Name="Y">-2.1961891377328016</Real>
 153               <Real Name="Z">-3.2942837065992032</Real>
 154             </Vector>
 155           </Sequence>
 156           <Shift-Forces Name="Shift-forces">
 157             <Vector Name="Central">
 158               <Real Name="X">-0.48344354533118644</Real>
 159               <Real Name="Y">-0.96688709066237177</Real>
 160               <Real Name="Z">-1.4503306359935582</Real>
 161             </Vector>
 162           </Shift-Forces>
 163         </Sofcore>
 164         <Sofcore Name="none">
 165           <Real Name="Epot Coulomb14">-0.16703827619523909</Real>
 166           <Real Name="Epot LJ14">-0.39769566147710511</Real>
 167           <Real Name="dVdlCoul ">0.33407655239047818</Real>
 168           <Real Name="dVdlVdw ">0.79539132295421022</Real>
 169           <Sequence Name="Forces">
 170             <Int Name="Length">3</Int>
 171             <Vector>
 172               <Real Name="X">0.80444798369610893</Real>
 173               <Real Name="Y">1.6088959673922161</Real>
 174               <Real Name="Z">2.4133439510883252</Real>
 175             </Vector>
 176             <Vector>
 177               <Real Name="X">0.44650882029312339</Real>
 178               <Real Name="Y">0.89301764058624578</Real>
 179               <Real Name="Z">1.3395264608793691</Real>
 180             </Vector>
 181             <Vector>
 182               <Real Name="X">-1.2509568039892323</Real>
 183               <Real Name="Y">-2.5019136079784619</Real>
 184               <Real Name="Z">-3.7528704119676943</Real>
 185             </Vector>
 186           </Sequence>
 187           <Shift-Forces Name="Shift-forces">
 188             <Vector Name="Central">
 189               <Real Name="X">-0.80444798369610893</Real>
 190               <Real Name="Y">-1.6088959673922161</Real>
 191               <Real Name="Z">-2.4133439510883252</Real>
 192             </Vector>
 193           </Shift-Forces>
 194         </Sofcore>
 195       </Lambda>
 196       <Lambda Name="1">
 197         <Sofcore Name="beutler">
 198           <Real Name="Epot Coulomb14">0</Real>
 199           <Real Name="Epot LJ14">0</Real>
 200           <Real Name="dVdlCoul ">0.32983398364534788</Real>
 201           <Real Name="dVdlVdw ">0.75495162409282812</Real>
 202           <Sequence Name="Forces">
 203             <Int Name="Length">3</Int>
 204             <Vector>
 205               <Real Name="X">0</Real>
 206               <Real Name="Y">0</Real>
 207               <Real Name="Z">0</Real>
 208             </Vector>
 209             <Vector>
 210               <Real Name="X">0</Real>
 211               <Real Name="Y">0</Real>
 212               <Real Name="Z">0</Real>
 213             </Vector>
 214             <Vector>
 215               <Real Name="X">0</Real>
 216               <Real Name="Y">0</Real>
 217               <Real Name="Z">0</Real>
 218             </Vector>
 219           </Sequence>
 220           <Shift-Forces Name="Shift-forces">
 221             <Vector Name="Central">
 222               <Real Name="X">0</Real>
 223               <Real Name="Y">0</Real>
 224               <Real Name="Z">0</Real>
 225             </Vector>
 226           </Shift-Forces>
 227         </Sofcore>
 228         <Sofcore Name="gapsys">
 229           <Real Name="Epot Coulomb14">0</Real>
 230           <Real Name="Epot LJ14">0</Real>
 231           <Real Name="dVdlCoul ">0.24565017842507153</Real>
 232           <Real Name="dVdlVdw ">0.79539132295421022</Real>
 233           <Sequence Name="Forces">
 234             <Int Name="Length">3</Int>
 235             <Vector>
 236               <Real Name="X">0</Real>
 237               <Real Name="Y">0</Real>
 238               <Real Name="Z">0</Real>
 239             </Vector>
 240             <Vector>
 241               <Real Name="X">0</Real>
 242               <Real Name="Y">0</Real>
 243               <Real Name="Z">0</Real>
 244             </Vector>
 245             <Vector>
 246               <Real Name="X">0</Real>
 247               <Real Name="Y">0</Real>
 248               <Real Name="Z">0</Real>
 249             </Vector>
 250           </Sequence>
 251           <Shift-Forces Name="Shift-forces">
 252             <Vector Name="Central">
 253               <Real Name="X">0</Real>
 254               <Real Name="Y">0</Real>
 255               <Real Name="Z">0</Real>
 256             </Vector>
 257           </Shift-Forces>
 258         </Sofcore>
 259         <Sofcore Name="none">
 260           <Real Name="Epot Coulomb14">0</Real>
 261           <Real Name="Epot LJ14">0</Real>
 262           <Real Name="dVdlCoul ">0.33407655239047818</Real>
 263           <Real Name="dVdlVdw ">0.79539132295421022</Real>
 264           <Sequence Name="Forces">
 265             <Int Name="Length">3</Int>
 266             <Vector>
 267               <Real Name="X">0</Real>
 268               <Real Name="Y">0</Real>
 269               <Real Name="Z">0</Real>
 270             </Vector>
 271             <Vector>
 272               <Real Name="X">0</Real>
 273               <Real Name="Y">0</Real>
 274               <Real Name="Z">0</Real>
 275             </Vector>
 276             <Vector>
 277               <Real Name="X">0</Real>
 278               <Real Name="Y">0</Real>
 279               <Real Name="Z">0</Real>
 280             </Vector>
 281           </Sequence>
 282           <Shift-Forces Name="Shift-forces">
 283             <Vector Name="Central">
 284               <Real Name="X">0</Real>
 285               <Real Name="Y">0</Real>
 286               <Real Name="Z">0</Real>
 287             </Vector>
 288           </Shift-Forces>
 289         </Sofcore>
 290       </Lambda>
 291     </FEP>
 292   </FunctionType>
 293 </ReferenceData>