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">51</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       <EnergyTerm>
  40         <String Name="Name">Quantum En.</String>
  41         <String Name="Units">kJ/mol</String>
  42       </EnergyTerm>
  43       <EnergyTerm>
  44         <String Name="Name">Potential</String>
  45         <String Name="Units">kJ/mol</String>
  46       </EnergyTerm>
  47       <EnergyTerm>
  48         <String Name="Name">dVremain/dl</String>
  49         <String Name="Units">kJ/mol</String>
  50       </EnergyTerm>
  51       <EnergyTerm>
  52         <String Name="Name">dEkin/dl</String>
  53         <String Name="Units">kJ/mol</String>
  54       </EnergyTerm>
  55       <EnergyTerm>
  56         <String Name="Name">dVcoul/dl</String>
  57         <String Name="Units">kJ/mol</String>
  58       </EnergyTerm>
  59       <EnergyTerm>
  60         <String Name="Name">dVvdw/dl</String>
  61         <String Name="Units">kJ/mol</String>
  62       </EnergyTerm>
  63       <EnergyTerm>
  64         <String Name="Name">dVbonded/dl</String>
  65         <String Name="Units">kJ/mol</String>
  66       </EnergyTerm>
  67       <EnergyTerm>
  68         <String Name="Name">dVrestraint/dl</String>
  69         <String Name="Units">kJ/mol</String>
  70       </EnergyTerm>
  71       <EnergyTerm>
  72         <String Name="Name">Mu-X</String>
  73         <String Name="Units">D</String>
  74       </EnergyTerm>
  75       <EnergyTerm>
  76         <String Name="Name">Mu-Y</String>
  77         <String Name="Units">D</String>
  78       </EnergyTerm>
  79       <EnergyTerm>
  80         <String Name="Name">Mu-Z</String>
  81         <String Name="Units">D</String>
  82       </EnergyTerm>
  83       <EnergyTerm>
  84         <String Name="Name">2CosZ*Vel-X</String>
  85         <String Name="Units">nm/ps</String>
  86       </EnergyTerm>
  87       <EnergyTerm>
  88         <String Name="Name">1/Viscosity</String>
  89         <String Name="Units">m s/kg</String>
  90       </EnergyTerm>
  91       <EnergyTerm>
  92         <String Name="Name">Coul-SR:Protein-Protein</String>
  93         <String Name="Units">kJ/mol</String>
  94       </EnergyTerm>
  95       <EnergyTerm>
  96         <String Name="Name">LJ-SR:Protein-Protein</String>
  97         <String Name="Units">kJ/mol</String>
  98       </EnergyTerm>
  99       <EnergyTerm>
 100         <String Name="Name">Coul-14:Protein-Protein</String>
 101         <String Name="Units">kJ/mol</String>
 102       </EnergyTerm>
 103       <EnergyTerm>
 104         <String Name="Name">LJ-14:Protein-Protein</String>
 105         <String Name="Units">kJ/mol</String>
 106       </EnergyTerm>
 107       <EnergyTerm>
 108         <String Name="Name">Coul-SR:Protein-Water</String>
 109         <String Name="Units">kJ/mol</String>
 110       </EnergyTerm>
 111       <EnergyTerm>
 112         <String Name="Name">LJ-SR:Protein-Water</String>
 113         <String Name="Units">kJ/mol</String>
 114       </EnergyTerm>
 115       <EnergyTerm>
 116         <String Name="Name">Coul-14:Protein-Water</String>
 117         <String Name="Units">kJ/mol</String>
 118       </EnergyTerm>
 119       <EnergyTerm>
 120         <String Name="Name">LJ-14:Protein-Water</String>
 121         <String Name="Units">kJ/mol</String>
 122       </EnergyTerm>
 123       <EnergyTerm>
 124         <String Name="Name">Coul-SR:Protein-Lipid</String>
 125         <String Name="Units">kJ/mol</String>
 126       </EnergyTerm>
 127       <EnergyTerm>
 128         <String Name="Name">LJ-SR:Protein-Lipid</String>
 129         <String Name="Units">kJ/mol</String>
 130       </EnergyTerm>
 131       <EnergyTerm>
 132         <String Name="Name">Coul-14:Protein-Lipid</String>
 133         <String Name="Units">kJ/mol</String>
 134       </EnergyTerm>
 135       <EnergyTerm>
 136         <String Name="Name">LJ-14:Protein-Lipid</String>
 137         <String Name="Units">kJ/mol</String>
 138       </EnergyTerm>
 139       <EnergyTerm>
 140         <String Name="Name">Coul-SR:Water-Water</String>
 141         <String Name="Units">kJ/mol</String>
 142       </EnergyTerm>
 143       <EnergyTerm>
 144         <String Name="Name">LJ-SR:Water-Water</String>
 145         <String Name="Units">kJ/mol</String>
 146       </EnergyTerm>
 147       <EnergyTerm>
 148         <String Name="Name">Coul-14:Water-Water</String>
 149         <String Name="Units">kJ/mol</String>
 150       </EnergyTerm>
 151       <EnergyTerm>
 152         <String Name="Name">LJ-14:Water-Water</String>
 153         <String Name="Units">kJ/mol</String>
 154       </EnergyTerm>
 155       <EnergyTerm>
 156         <String Name="Name">Coul-SR:Water-Lipid</String>
 157         <String Name="Units">kJ/mol</String>
 158       </EnergyTerm>
 159       <EnergyTerm>
 160         <String Name="Name">LJ-SR:Water-Lipid</String>
 161         <String Name="Units">kJ/mol</String>
 162       </EnergyTerm>
 163       <EnergyTerm>
 164         <String Name="Name">Coul-14:Water-Lipid</String>
 165         <String Name="Units">kJ/mol</String>
 166       </EnergyTerm>
 167       <EnergyTerm>
 168         <String Name="Name">LJ-14:Water-Lipid</String>
 169         <String Name="Units">kJ/mol</String>
 170       </EnergyTerm>
 171       <EnergyTerm>
 172         <String Name="Name">Coul-SR:Lipid-Lipid</String>
 173         <String Name="Units">kJ/mol</String>
 174       </EnergyTerm>
 175       <EnergyTerm>
 176         <String Name="Name">LJ-SR:Lipid-Lipid</String>
 177         <String Name="Units">kJ/mol</String>
 178       </EnergyTerm>
 179       <EnergyTerm>
 180         <String Name="Name">Coul-14:Lipid-Lipid</String>
 181         <String Name="Units">kJ/mol</String>
 182       </EnergyTerm>
 183       <EnergyTerm>
 184         <String Name="Name">LJ-14:Lipid-Lipid</String>
 185         <String Name="Units">kJ/mol</String>
 186       </EnergyTerm>
 187       <EnergyTerm>
 188         <String Name="Name">Ux-Protein</String>
 189         <String Name="Units">nm/ps</String>
 190       </EnergyTerm>
 191       <EnergyTerm>
 192         <String Name="Name">Uy-Protein</String>
 193         <String Name="Units">nm/ps</String>
 194       </EnergyTerm>
 195       <EnergyTerm>
 196         <String Name="Name">Uz-Protein</String>
 197         <String Name="Units">nm/ps</String>
 198       </EnergyTerm>
 199       <EnergyTerm>
 200         <String Name="Name">Ux-Lipid</String>
 201         <String Name="Units">nm/ps</String>
 202       </EnergyTerm>
 203       <EnergyTerm>
 204         <String Name="Name">Uy-Lipid</String>
 205         <String Name="Units">nm/ps</String>
 206       </EnergyTerm>
 207       <EnergyTerm>
 208         <String Name="Name">Uz-Lipid</String>
 209         <String Name="Units">nm/ps</String>
 210       </EnergyTerm>
 211     </Sequence>
 212     <Sequence Name="Frames">
 213       <Int Name="Length">1</Int>
 214       <Frame>
 215         <Real Name="Time">10.1</Real>
 216         <Real Name="Timestep">0.001</Real>
 217         <String Name="Step">0</String>
 218         <String Name="NumSteps">0</String>
 219         <Sequence Name="EnergyTerms">
 220           <Int Name="Length">51</Int>
 221           <EnergyTerm>
 222             <String Name="Name">LJ-14</String>
 223             <Real Name="Value">11.499999999999995</Real>
 224           </EnergyTerm>
 225           <EnergyTerm>
 226             <String Name="Name">Coulomb-14</String>
 227             <Real Name="Value">11.599999999999994</Real>
 228           </EnergyTerm>
 229           <EnergyTerm>
 230             <String Name="Name">LJ (SR)</String>
 231             <Real Name="Value">10.299999999999999</Real>
 232           </EnergyTerm>
 233           <EnergyTerm>
 234             <String Name="Name">Disper. corr.</String>
 235             <Real Name="Value">12.499999999999991</Real>
 236           </EnergyTerm>
 237           <EnergyTerm>
 238             <String Name="Name">Coulomb (SR)</String>
 239             <Real Name="Value">10.399999999999999</Real>
 240           </EnergyTerm>
 241           <EnergyTerm>
 242             <String Name="Name">Coul. recip.</String>
 243             <Real Name="Value">11.299999999999995</Real>
 244           </EnergyTerm>
 245           <EnergyTerm>
 246             <String Name="Name">LJ recip.</String>
 247             <Real Name="Value">11.399999999999995</Real>
 248           </EnergyTerm>
 249           <EnergyTerm>
 250             <String Name="Name">COM Pull En.</String>
 251             <Real Name="Value">12.89999999999999</Real>
 252           </EnergyTerm>
 253           <EnergyTerm>
 254             <String Name="Name">Quantum En.</String>
 255             <Real Name="Value">11.099999999999996</Real>
 256           </EnergyTerm>
 257           <EnergyTerm>
 258             <String Name="Name">Potential</String>
 259             <Real Name="Value">10.499999999999998</Real>
 260           </EnergyTerm>
 261           <EnergyTerm>
 262             <String Name="Name">dVremain/dl</String>
 263             <Real Name="Value">12.399999999999991</Real>
 264           </EnergyTerm>
 265           <EnergyTerm>
 266             <String Name="Name">dEkin/dl</String>
 267             <Real Name="Value">12.299999999999992</Real>
 268           </EnergyTerm>
 269           <EnergyTerm>
 270             <String Name="Name">dVcoul/dl</String>
 271             <Real Name="Value">11.899999999999993</Real>
 272           </EnergyTerm>
 273           <EnergyTerm>
 274             <String Name="Name">dVvdw/dl</String>
 275             <Real Name="Value">11.999999999999993</Real>
 276           </EnergyTerm>
 277           <EnergyTerm>
 278             <String Name="Name">dVbonded/dl</String>
 279             <Real Name="Value">12.099999999999993</Real>
 280           </EnergyTerm>
 281           <EnergyTerm>
 282             <String Name="Name">dVrestraint/dl</String>
 283             <Real Name="Value">12.199999999999992</Real>
 284           </EnergyTerm>
 285           <EnergyTerm>
 286             <String Name="Name">Mu-X</String>
 287             <Real Name="Value">24.400000000000098</Real>
 288           </EnergyTerm>
 289           <EnergyTerm>
 290             <String Name="Name">Mu-Y</String>
 291             <Real Name="Value">24.500000000000099</Real>
 292           </EnergyTerm>
 293           <EnergyTerm>
 294             <String Name="Name">Mu-Z</String>
 295             <Real Name="Value">24.600000000000101</Real>
 296           </EnergyTerm>
 297           <EnergyTerm>
 298             <String Name="Name">2CosZ*Vel-X</String>
 299             <Real Name="Value">18.90000000000002</Real>
 300           </EnergyTerm>
 301           <EnergyTerm>
 302             <String Name="Name">1/Viscosity</String>
 303             <Real Name="Value">45729160.574543945</Real>
 304           </EnergyTerm>
 305           <EnergyTerm>
 306             <String Name="Name">Coul-SR:Protein-Protein</String>
 307             <Real Name="Value">13.099999999999989</Real>
 308           </EnergyTerm>
 309           <EnergyTerm>
 310             <String Name="Name">LJ-SR:Protein-Protein</String>
 311             <Real Name="Value">13.199999999999989</Real>
 312           </EnergyTerm>
 313           <EnergyTerm>
 314             <String Name="Name">Coul-14:Protein-Protein</String>
 315             <Real Name="Value">13.399999999999988</Real>
 316           </EnergyTerm>
 317           <EnergyTerm>
 318             <String Name="Name">LJ-14:Protein-Protein</String>
 319             <Real Name="Value">13.499999999999988</Real>
 320           </EnergyTerm>
 321           <EnergyTerm>
 322             <String Name="Name">Coul-SR:Protein-Water</String>
 323             <Real Name="Value">13.599999999999987</Real>
 324           </EnergyTerm>
 325           <EnergyTerm>
 326             <String Name="Name">LJ-SR:Protein-Water</String>
 327             <Real Name="Value">13.699999999999987</Real>
 328           </EnergyTerm>
 329           <EnergyTerm>
 330             <String Name="Name">Coul-14:Protein-Water</String>
 331             <Real Name="Value">13.899999999999986</Real>
 332           </EnergyTerm>
 333           <EnergyTerm>
 334             <String Name="Name">LJ-14:Protein-Water</String>
 335             <Real Name="Value">13.999999999999986</Real>
 336           </EnergyTerm>
 337           <EnergyTerm>
 338             <String Name="Name">Coul-SR:Protein-Lipid</String>
 339             <Real Name="Value">14.099999999999985</Real>
 340           </EnergyTerm>
 341           <EnergyTerm>
 342             <String Name="Name">LJ-SR:Protein-Lipid</String>
 343             <Real Name="Value">14.199999999999985</Real>
 344           </EnergyTerm>
 345           <EnergyTerm>
 346             <String Name="Name">Coul-14:Protein-Lipid</String>
 347             <Real Name="Value">14.399999999999984</Real>
 348           </EnergyTerm>
 349           <EnergyTerm>
 350             <String Name="Name">LJ-14:Protein-Lipid</String>
 351             <Real Name="Value">14.499999999999984</Real>
 352           </EnergyTerm>
 353           <EnergyTerm>
 354             <String Name="Name">Coul-SR:Water-Water</String>
 355             <Real Name="Value">15.099999999999982</Real>
 356           </EnergyTerm>
 357           <EnergyTerm>
 358             <String Name="Name">LJ-SR:Water-Water</String>
 359             <Real Name="Value">15.199999999999982</Real>
 360           </EnergyTerm>
 361           <EnergyTerm>
 362             <String Name="Name">Coul-14:Water-Water</String>
 363             <Real Name="Value">15.399999999999981</Real>
 364           </EnergyTerm>
 365           <EnergyTerm>
 366             <String Name="Name">LJ-14:Water-Water</String>
 367             <Real Name="Value">15.49999999999998</Real>
 368           </EnergyTerm>
 369           <EnergyTerm>
 370             <String Name="Name">Coul-SR:Water-Lipid</String>
 371             <Real Name="Value">15.59999999999998</Real>
 372           </EnergyTerm>
 373           <EnergyTerm>
 374             <String Name="Name">LJ-SR:Water-Lipid</String>
 375             <Real Name="Value">15.69999999999998</Real>
 376           </EnergyTerm>
 377           <EnergyTerm>
 378             <String Name="Name">Coul-14:Water-Lipid</String>
 379             <Real Name="Value">15.899999999999979</Real>
 380           </EnergyTerm>
 381           <EnergyTerm>
 382             <String Name="Name">LJ-14:Water-Lipid</String>
 383             <Real Name="Value">15.999999999999979</Real>
 384           </EnergyTerm>
 385           <EnergyTerm>
 386             <String Name="Name">Coul-SR:Lipid-Lipid</String>
 387             <Real Name="Value">17.099999999999994</Real>
 388           </EnergyTerm>
 389           <EnergyTerm>
 390             <String Name="Name">LJ-SR:Lipid-Lipid</String>
 391             <Real Name="Value">17.199999999999996</Real>
 392           </EnergyTerm>
 393           <EnergyTerm>
 394             <String Name="Name">Coul-14:Lipid-Lipid</String>
 395             <Real Name="Value">17.399999999999999</Real>
 396           </EnergyTerm>
 397           <EnergyTerm>
 398             <String Name="Name">LJ-14:Lipid-Lipid</String>
 399             <Real Name="Value">17.5</Real>
 400           </EnergyTerm>
 401           <EnergyTerm>
 402             <String Name="Name">Ux-Protein</String>
 403             <Real Name="Value">18.20000000000001</Real>
 404           </EnergyTerm>
 405           <EnergyTerm>
 406             <String Name="Name">Uy-Protein</String>
 407             <Real Name="Value">18.300000000000011</Real>
 408           </EnergyTerm>
 409           <EnergyTerm>
 410             <String Name="Name">Uz-Protein</String>
 411             <Real Name="Value">18.400000000000013</Real>
 412           </EnergyTerm>
 413           <EnergyTerm>
 414             <String Name="Name">Ux-Lipid</String>
 415             <Real Name="Value">18.500000000000014</Real>
 416           </EnergyTerm>
 417           <EnergyTerm>
 418             <String Name="Name">Uy-Lipid</String>
 419             <Real Name="Value">18.600000000000016</Real>
 420           </EnergyTerm>
 421           <EnergyTerm>
 422             <String Name="Name">Uz-Lipid</String>
 423             <Real Name="Value">18.700000000000017</Real>
 424           </EnergyTerm>
 425         </Sequence>
 426       </Frame>
 427     </Sequence>
 428   </File>
 429   <Int Name="Number of Energy Terms">51</Int>
 430   <String Name="log">Current ref_t for group Water:     25.7
 431 Current ref_t for group Lipid:     25.8
 432
 433    Energies (kJ/mol)
 434           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 435     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 436    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
 437     1.13000e+01    1.14000e+01    1.29000e+01    1.11000e+01    1.05000e+01
 438     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
 439     1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01
 440  dVrestraint/dl
 441     1.22000e+01
 442
 443 Current ref_t for group Water:     25.7
 444 Current ref_t for group Lipid:     25.8
 445
 446         &lt;======  ###############  ==&gt;
 447         &lt;====  A V E R A G E S  ====&gt;
 448         &lt;==  ###############  ======&gt;
 449
 450         Statistics over 1 steps using 1 frames
 451
 452    Energies (kJ/mol)
 453           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 454     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 455    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
 456     1.13000e+01    1.14000e+01    1.29000e+01    1.11000e+01    1.05000e+01
 457     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
 458     1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01
 459  dVrestraint/dl
 460     1.22000e+01
 461
 462    Total Dipole (D)
 463     2.44000e+01    2.45000e+01    2.46000e+01
 464
 465   Epot (kJ/mol)        Coul-SR          LJ-SR        Coul-14          LJ-14
 466 Protein-Protein    1.31000e+01    1.32000e+01    1.34000e+01    1.35000e+01
 467   Protein-Water    1.36000e+01    1.37000e+01    1.39000e+01    1.40000e+01
 468   Protein-Lipid    1.41000e+01    1.42000e+01    1.44000e+01    1.45000e+01
 469     Water-Water    1.51000e+01    1.52000e+01    1.54000e+01    1.55000e+01
 470     Water-Lipid    1.56000e+01    1.57000e+01    1.59000e+01    1.60000e+01
 471     Lipid-Lipid    1.71000e+01    1.72000e+01    1.74000e+01    1.75000e+01
 472
 473           Group             Ux             Uy             Uz
 474         Protein    1.82000e+01    1.83000e+01    1.84000e+01
 475           Lipid    1.85000e+01    1.86000e+01    1.87000e+01
 476
 477 </String>
 478 </ReferenceData>