src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_1.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <File Name="EnergyFile">
   5     <Sequence Name="EnergyTerms">
   6       <Int Name="Length">44</Int>
   7       <EnergyTerm>
   8         <String Name="Name">LJ-14</String>
   9         <String Name="Units">kJ/mol</String>
  10       </EnergyTerm>
  11       <EnergyTerm>
  12         <String Name="Name">Coulomb-14</String>
  13         <String Name="Units">kJ/mol</String>
  14       </EnergyTerm>
  15       <EnergyTerm>
  16         <String Name="Name">LJ (SR)</String>
  17         <String Name="Units">kJ/mol</String>
  18       </EnergyTerm>
  19       <EnergyTerm>
  20         <String Name="Name">Disper. corr.</String>
  21         <String Name="Units">kJ/mol</String>
  22       </EnergyTerm>
  23       <EnergyTerm>
  24         <String Name="Name">Coulomb (SR)</String>
  25         <String Name="Units">kJ/mol</String>
  26       </EnergyTerm>
  27       <EnergyTerm>
  28         <String Name="Name">Coul. recip.</String>
  29         <String Name="Units">kJ/mol</String>
  30       </EnergyTerm>
  31       <EnergyTerm>
  32         <String Name="Name">LJ recip.</String>
  33         <String Name="Units">kJ/mol</String>
  34       </EnergyTerm>
  35       <EnergyTerm>
  36         <String Name="Name">COM Pull En.</String>
  37         <String Name="Units">kJ/mol</String>
  38       </EnergyTerm>
  39
  40       <EnergyTerm>
  41         <String Name="Name">Potential</String>
  42         <String Name="Units">kJ/mol</String>
  43       </EnergyTerm>
  44       <EnergyTerm>
  45         <String Name="Name">dVremain/dl</String>
  46         <String Name="Units">kJ/mol</String>
  47       </EnergyTerm>
  48       <EnergyTerm>
  49         <String Name="Name">dEkin/dl</String>
  50         <String Name="Units">kJ/mol</String>
  51       </EnergyTerm>
  52       <EnergyTerm>
  53         <String Name="Name">dVcoul/dl</String>
  54         <String Name="Units">kJ/mol</String>
  55       </EnergyTerm>
  56       <EnergyTerm>
  57         <String Name="Name">dVvdw/dl</String>
  58         <String Name="Units">kJ/mol</String>
  59       </EnergyTerm>
  60       <EnergyTerm>
  61         <String Name="Name">dVbonded/dl</String>
  62         <String Name="Units">kJ/mol</String>
  63       </EnergyTerm>
  64       <EnergyTerm>
  65         <String Name="Name">dVrestraint/dl</String>
  66         <String Name="Units">kJ/mol</String>
  67       </EnergyTerm>
  68       <EnergyTerm>
  69         <String Name="Name">Mu-X</String>
  70         <String Name="Units">D</String>
  71       </EnergyTerm>
  72       <EnergyTerm>
  73         <String Name="Name">Mu-Y</String>
  74         <String Name="Units">D</String>
  75       </EnergyTerm>
  76       <EnergyTerm>
  77         <String Name="Name">Mu-Z</String>
  78         <String Name="Units">D</String>
  79       </EnergyTerm>
  80       <EnergyTerm>
  81         <String Name="Name">2CosZ*Vel-X</String>
  82         <String Name="Units">nm/ps</String>
  83       </EnergyTerm>
  84       <EnergyTerm>
  85         <String Name="Name">1/Viscosity</String>
  86         <String Name="Units">m s/kg</String>
  87       </EnergyTerm>
  88       <EnergyTerm>
  89         <String Name="Name">Coul-SR:Protein-Protein</String>
  90         <String Name="Units">kJ/mol</String>
  91       </EnergyTerm>
  92       <EnergyTerm>
  93         <String Name="Name">LJ-SR:Protein-Protein</String>
  94         <String Name="Units">kJ/mol</String>
  95       </EnergyTerm>
  96       <EnergyTerm>
  97         <String Name="Name">Coul-14:Protein-Protein</String>
  98         <String Name="Units">kJ/mol</String>
  99       </EnergyTerm>
 100       <EnergyTerm>
 101         <String Name="Name">LJ-14:Protein-Protein</String>
 102         <String Name="Units">kJ/mol</String>
 103       </EnergyTerm>
 104       <EnergyTerm>
 105         <String Name="Name">Coul-SR:Protein-Water</String>
 106         <String Name="Units">kJ/mol</String>
 107       </EnergyTerm>
 108       <EnergyTerm>
 109         <String Name="Name">LJ-SR:Protein-Water</String>
 110         <String Name="Units">kJ/mol</String>
 111       </EnergyTerm>
 112       <EnergyTerm>
 113         <String Name="Name">Coul-14:Protein-Water</String>
 114         <String Name="Units">kJ/mol</String>
 115       </EnergyTerm>
 116       <EnergyTerm>
 117         <String Name="Name">LJ-14:Protein-Water</String>
 118         <String Name="Units">kJ/mol</String>
 119       </EnergyTerm>
 120       <EnergyTerm>
 121         <String Name="Name">Coul-SR:Protein-Lipid</String>
 122         <String Name="Units">kJ/mol</String>
 123       </EnergyTerm>
 124       <EnergyTerm>
 125         <String Name="Name">LJ-SR:Protein-Lipid</String>
 126         <String Name="Units">kJ/mol</String>
 127       </EnergyTerm>
 128       <EnergyTerm>
 129         <String Name="Name">Coul-14:Protein-Lipid</String>
 130         <String Name="Units">kJ/mol</String>
 131       </EnergyTerm>
 132       <EnergyTerm>
 133         <String Name="Name">LJ-14:Protein-Lipid</String>
 134         <String Name="Units">kJ/mol</String>
 135       </EnergyTerm>
 136       <EnergyTerm>
 137         <String Name="Name">Coul-SR:Water-Water</String>
 138         <String Name="Units">kJ/mol</String>
 139       </EnergyTerm>
 140       <EnergyTerm>
 141         <String Name="Name">LJ-SR:Water-Water</String>
 142         <String Name="Units">kJ/mol</String>
 143       </EnergyTerm>
 144       <EnergyTerm>
 145         <String Name="Name">Coul-14:Water-Water</String>
 146         <String Name="Units">kJ/mol</String>
 147       </EnergyTerm>
 148       <EnergyTerm>
 149         <String Name="Name">LJ-14:Water-Water</String>
 150         <String Name="Units">kJ/mol</String>
 151       </EnergyTerm>
 152       <EnergyTerm>
 153         <String Name="Name">Coul-SR:Water-Lipid</String>
 154         <String Name="Units">kJ/mol</String>
 155       </EnergyTerm>
 156       <EnergyTerm>
 157         <String Name="Name">LJ-SR:Water-Lipid</String>
 158         <String Name="Units">kJ/mol</String>
 159       </EnergyTerm>
 160       <EnergyTerm>
 161         <String Name="Name">Coul-14:Water-Lipid</String>
 162         <String Name="Units">kJ/mol</String>
 163       </EnergyTerm>
 164       <EnergyTerm>
 165         <String Name="Name">LJ-14:Water-Lipid</String>
 166         <String Name="Units">kJ/mol</String>
 167       </EnergyTerm>
 168       <EnergyTerm>
 169         <String Name="Name">Coul-SR:Lipid-Lipid</String>
 170         <String Name="Units">kJ/mol</String>
 171       </EnergyTerm>
 172       <EnergyTerm>
 173         <String Name="Name">LJ-SR:Lipid-Lipid</String>
 174         <String Name="Units">kJ/mol</String>
 175       </EnergyTerm>
 176       <EnergyTerm>
 177         <String Name="Name">Coul-14:Lipid-Lipid</String>
 178         <String Name="Units">kJ/mol</String>
 179       </EnergyTerm>
 180       <EnergyTerm>
 181         <String Name="Name">LJ-14:Lipid-Lipid</String>
 182         <String Name="Units">kJ/mol</String>
 183       </EnergyTerm>
 184     </Sequence>
 185     <Sequence Name="Frames">
 186       <Int Name="Length">1</Int>
 187       <Frame>
 188         <Real Name="Time">10.1</Real>
 189         <Real Name="Timestep">0.001</Real>
 190         <String Name="Step">0</String>
 191         <String Name="NumSteps">0</String>
 192         <Sequence Name="EnergyTerms">
 193           <Int Name="Length">44</Int>
 194           <EnergyTerm>
 195             <String Name="Name">LJ-14</String>
 196             <Real Name="Value">11.499999999999995</Real>
 197           </EnergyTerm>
 198           <EnergyTerm>
 199             <String Name="Name">Coulomb-14</String>
 200             <Real Name="Value">11.599999999999994</Real>
 201           </EnergyTerm>
 202           <EnergyTerm>
 203             <String Name="Name">LJ (SR)</String>
 204             <Real Name="Value">10.299999999999999</Real>
 205           </EnergyTerm>
 206           <EnergyTerm>
 207             <String Name="Name">Disper. corr.</String>
 208             <Real Name="Value">12.499999999999991</Real>
 209           </EnergyTerm>
 210           <EnergyTerm>
 211             <String Name="Name">Coulomb (SR)</String>
 212             <Real Name="Value">10.399999999999999</Real>
 213           </EnergyTerm>
 214           <EnergyTerm>
 215             <String Name="Name">Coul. recip.</String>
 216             <Real Name="Value">11.299999999999995</Real>
 217           </EnergyTerm>
 218           <EnergyTerm>
 219             <String Name="Name">LJ recip.</String>
 220             <Real Name="Value">11.399999999999995</Real>
 221           </EnergyTerm>
 222           <EnergyTerm>
 223             <String Name="Name">COM Pull En.</String>
 224             <Real Name="Value">12.89999999999999</Real>
 225           </EnergyTerm>
 226           <EnergyTerm>
 227             <String Name="Name">Potential</String>
 228             <Real Name="Value">10.499999999999998</Real>
 229           </EnergyTerm>
 230           <EnergyTerm>
 231             <String Name="Name">dVremain/dl</String>
 232             <Real Name="Value">12.399999999999991</Real>
 233           </EnergyTerm>
 234           <EnergyTerm>
 235             <String Name="Name">dEkin/dl</String>
 236             <Real Name="Value">12.299999999999992</Real>
 237           </EnergyTerm>
 238           <EnergyTerm>
 239             <String Name="Name">dVcoul/dl</String>
 240             <Real Name="Value">11.899999999999993</Real>
 241           </EnergyTerm>
 242           <EnergyTerm>
 243             <String Name="Name">dVvdw/dl</String>
 244             <Real Name="Value">11.999999999999993</Real>
 245           </EnergyTerm>
 246           <EnergyTerm>
 247             <String Name="Name">dVbonded/dl</String>
 248             <Real Name="Value">12.099999999999993</Real>
 249           </EnergyTerm>
 250           <EnergyTerm>
 251             <String Name="Name">dVrestraint/dl</String>
 252             <Real Name="Value">12.199999999999992</Real>
 253           </EnergyTerm>
 254           <EnergyTerm>
 255             <String Name="Name">Mu-X</String>
 256             <Real Name="Value">24.400000000000098</Real>
 257           </EnergyTerm>
 258           <EnergyTerm>
 259             <String Name="Name">Mu-Y</String>
 260             <Real Name="Value">24.500000000000099</Real>
 261           </EnergyTerm>
 262           <EnergyTerm>
 263             <String Name="Name">Mu-Z</String>
 264             <Real Name="Value">24.600000000000101</Real>
 265           </EnergyTerm>
 266           <EnergyTerm>
 267             <String Name="Name">2CosZ*Vel-X</String>
 268             <Real Name="Value">18.90000000000002</Real>
 269           </EnergyTerm>
 270           <EnergyTerm>
 271             <String Name="Name">1/Viscosity</String>
 272             <Real Name="Value">45729160.574543945</Real>
 273           </EnergyTerm>
 274           <EnergyTerm>
 275             <String Name="Name">Coul-SR:Protein-Protein</String>
 276             <Real Name="Value">13.099999999999989</Real>
 277           </EnergyTerm>
 278           <EnergyTerm>
 279             <String Name="Name">LJ-SR:Protein-Protein</String>
 280             <Real Name="Value">13.199999999999989</Real>
 281           </EnergyTerm>
 282           <EnergyTerm>
 283             <String Name="Name">Coul-14:Protein-Protein</String>
 284             <Real Name="Value">13.399999999999988</Real>
 285           </EnergyTerm>
 286           <EnergyTerm>
 287             <String Name="Name">LJ-14:Protein-Protein</String>
 288             <Real Name="Value">13.499999999999988</Real>
 289           </EnergyTerm>
 290           <EnergyTerm>
 291             <String Name="Name">Coul-SR:Protein-Water</String>
 292             <Real Name="Value">13.599999999999987</Real>
 293           </EnergyTerm>
 294           <EnergyTerm>
 295             <String Name="Name">LJ-SR:Protein-Water</String>
 296             <Real Name="Value">13.699999999999987</Real>
 297           </EnergyTerm>
 298           <EnergyTerm>
 299             <String Name="Name">Coul-14:Protein-Water</String>
 300             <Real Name="Value">13.899999999999986</Real>
 301           </EnergyTerm>
 302           <EnergyTerm>
 303             <String Name="Name">LJ-14:Protein-Water</String>
 304             <Real Name="Value">13.999999999999986</Real>
 305           </EnergyTerm>
 306           <EnergyTerm>
 307             <String Name="Name">Coul-SR:Protein-Lipid</String>
 308             <Real Name="Value">14.099999999999985</Real>
 309           </EnergyTerm>
 310           <EnergyTerm>
 311             <String Name="Name">LJ-SR:Protein-Lipid</String>
 312             <Real Name="Value">14.199999999999985</Real>
 313           </EnergyTerm>
 314           <EnergyTerm>
 315             <String Name="Name">Coul-14:Protein-Lipid</String>
 316             <Real Name="Value">14.399999999999984</Real>
 317           </EnergyTerm>
 318           <EnergyTerm>
 319             <String Name="Name">LJ-14:Protein-Lipid</String>
 320             <Real Name="Value">14.499999999999984</Real>
 321           </EnergyTerm>
 322           <EnergyTerm>
 323             <String Name="Name">Coul-SR:Water-Water</String>
 324             <Real Name="Value">15.099999999999982</Real>
 325           </EnergyTerm>
 326           <EnergyTerm>
 327             <String Name="Name">LJ-SR:Water-Water</String>
 328             <Real Name="Value">15.199999999999982</Real>
 329           </EnergyTerm>
 330           <EnergyTerm>
 331             <String Name="Name">Coul-14:Water-Water</String>
 332             <Real Name="Value">15.399999999999981</Real>
 333           </EnergyTerm>
 334           <EnergyTerm>
 335             <String Name="Name">LJ-14:Water-Water</String>
 336             <Real Name="Value">15.49999999999998</Real>
 337           </EnergyTerm>
 338           <EnergyTerm>
 339             <String Name="Name">Coul-SR:Water-Lipid</String>
 340             <Real Name="Value">15.59999999999998</Real>
 341           </EnergyTerm>
 342           <EnergyTerm>
 343             <String Name="Name">LJ-SR:Water-Lipid</String>
 344             <Real Name="Value">15.69999999999998</Real>
 345           </EnergyTerm>
 346           <EnergyTerm>
 347             <String Name="Name">Coul-14:Water-Lipid</String>
 348             <Real Name="Value">15.899999999999979</Real>
 349           </EnergyTerm>
 350           <EnergyTerm>
 351             <String Name="Name">LJ-14:Water-Lipid</String>
 352             <Real Name="Value">15.999999999999979</Real>
 353           </EnergyTerm>
 354           <EnergyTerm>
 355             <String Name="Name">Coul-SR:Lipid-Lipid</String>
 356             <Real Name="Value">17.099999999999994</Real>
 357           </EnergyTerm>
 358           <EnergyTerm>
 359             <String Name="Name">LJ-SR:Lipid-Lipid</String>
 360             <Real Name="Value">17.199999999999996</Real>
 361           </EnergyTerm>
 362           <EnergyTerm>
 363             <String Name="Name">Coul-14:Lipid-Lipid</String>
 364             <Real Name="Value">17.399999999999999</Real>
 365           </EnergyTerm>
 366           <EnergyTerm>
 367             <String Name="Name">LJ-14:Lipid-Lipid</String>
 368             <Real Name="Value">17.5</Real>
 369           </EnergyTerm>
 370         </Sequence>
 371       </Frame>
 372     </Sequence>
 373   </File>
 374   <Int Name="Number of Energy Terms">44</Int>
 375   <String Name="log">Current ref_t for group Water:     25.7
 376 Current ref_t for group Lipid:     25.8
 377
 378    Energies (kJ/mol)
 379           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 380     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 381    Coul. recip.      LJ recip.   COM Pull En.      Potential    dVremain/dl
 382     1.13000e+01    1.14000e+01    1.29000e+01    1.05000e+01    1.24000e+01
 383        dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl dVrestraint/dl
 384     1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01    1.22000e+01
 385
 386 Current ref_t for group Water:     25.7
 387 Current ref_t for group Lipid:     25.8
 388
 389         &lt;======  ###############  ==&gt;
 390         &lt;====  A V E R A G E S  ====&gt;
 391         &lt;==  ###############  ======&gt;
 392
 393         Statistics over 1 steps using 1 frames
 394
 395    Energies (kJ/mol)
 396           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 397     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 398    Coul. recip.      LJ recip.   COM Pull En.      Potential    dVremain/dl
 399     1.13000e+01    1.14000e+01    1.29000e+01    1.05000e+01    1.24000e+01
 400        dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl dVrestraint/dl
 401     1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01    1.22000e+01
 402
 403    Total Dipole (D)
 404     2.44000e+01    2.45000e+01    2.46000e+01
 405
 406   Epot (kJ/mol)        Coul-SR          LJ-SR        Coul-14          LJ-14
 407 Protein-Protein    1.31000e+01    1.32000e+01    1.34000e+01    1.35000e+01
 408   Protein-Water    1.36000e+01    1.37000e+01    1.39000e+01    1.40000e+01
 409   Protein-Lipid    1.41000e+01    1.42000e+01    1.44000e+01    1.45000e+01
 410     Water-Water    1.51000e+01    1.52000e+01    1.54000e+01    1.55000e+01
 411     Water-Lipid    1.56000e+01    1.57000e+01    1.59000e+01    1.60000e+01
 412     Lipid-Lipid    1.71000e+01    1.72000e+01    1.74000e+01    1.75000e+01
 413
 414 </String>
 415 </ReferenceData>