src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_10.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">83</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">Kinetic En.</String>
  46         <String Name="Units">kJ/mol</String>
  47       </EnergyTerm>
  48       <EnergyTerm>
  49         <String Name="Name">Total Energy</String>
  50         <String Name="Units">kJ/mol</String>
  51       </EnergyTerm>
  52       <EnergyTerm>
  53         <String Name="Name">Conserved En.</String>
  54         <String Name="Units">kJ/mol</String>
  55       </EnergyTerm>
  56       <EnergyTerm>
  57         <String Name="Name">Temperature</String>
  58         <String Name="Units">K</String>
  59       </EnergyTerm>
  60       <EnergyTerm>
  61         <String Name="Name">Pres. DC</String>
  62         <String Name="Units">bar</String>
  63       </EnergyTerm>
  64       <EnergyTerm>
  65         <String Name="Name">Pressure</String>
  66         <String Name="Units">bar</String>
  67       </EnergyTerm>
  68       <EnergyTerm>
  69         <String Name="Name">dVremain/dl</String>
  70         <String Name="Units">kJ/mol</String>
  71       </EnergyTerm>
  72       <EnergyTerm>
  73         <String Name="Name">dEkin/dl</String>
  74         <String Name="Units">kJ/mol</String>
  75       </EnergyTerm>
  76       <EnergyTerm>
  77         <String Name="Name">dVcoul/dl</String>
  78         <String Name="Units">kJ/mol</String>
  79       </EnergyTerm>
  80       <EnergyTerm>
  81         <String Name="Name">dVvdw/dl</String>
  82         <String Name="Units">kJ/mol</String>
  83       </EnergyTerm>
  84       <EnergyTerm>
  85         <String Name="Name">dVbonded/dl</String>
  86         <String Name="Units">kJ/mol</String>
  87       </EnergyTerm>
  88       <EnergyTerm>
  89         <String Name="Name">dVrestraint/dl</String>
  90         <String Name="Units">kJ/mol</String>
  91       </EnergyTerm>
  92       <EnergyTerm>
  93         <String Name="Name">Constr. rmsd</String>
  94         <String Name="Units"></String>
  95       </EnergyTerm>
  96       <EnergyTerm>
  97         <String Name="Name">Box-X</String>
  98         <String Name="Units">nm</String>
  99       </EnergyTerm>
 100       <EnergyTerm>
 101         <String Name="Name">Box-Y</String>
 102         <String Name="Units">nm</String>
 103       </EnergyTerm>
 104       <EnergyTerm>
 105         <String Name="Name">Box-Z</String>
 106         <String Name="Units">nm</String>
 107       </EnergyTerm>
 108       <EnergyTerm>
 109         <String Name="Name">Volume</String>
 110         <String Name="Units">nm^3</String>
 111       </EnergyTerm>
 112       <EnergyTerm>
 113         <String Name="Name">Density</String>
 114         <String Name="Units">kg/m^3</String>
 115       </EnergyTerm>
 116       <EnergyTerm>
 117         <String Name="Name">pV</String>
 118         <String Name="Units">kJ/mol</String>
 119       </EnergyTerm>
 120       <EnergyTerm>
 121         <String Name="Name">Enthalpy</String>
 122         <String Name="Units">kJ/mol</String>
 123       </EnergyTerm>
 124       <EnergyTerm>
 125         <String Name="Name">Vir-XX</String>
 126         <String Name="Units">kJ/mol</String>
 127       </EnergyTerm>
 128       <EnergyTerm>
 129         <String Name="Name">Vir-XY</String>
 130         <String Name="Units">kJ/mol</String>
 131       </EnergyTerm>
 132       <EnergyTerm>
 133         <String Name="Name">Vir-XZ</String>
 134         <String Name="Units">kJ/mol</String>
 135       </EnergyTerm>
 136       <EnergyTerm>
 137         <String Name="Name">Vir-YX</String>
 138         <String Name="Units">kJ/mol</String>
 139       </EnergyTerm>
 140       <EnergyTerm>
 141         <String Name="Name">Vir-YY</String>
 142         <String Name="Units">kJ/mol</String>
 143       </EnergyTerm>
 144       <EnergyTerm>
 145         <String Name="Name">Vir-YZ</String>
 146         <String Name="Units">kJ/mol</String>
 147       </EnergyTerm>
 148       <EnergyTerm>
 149         <String Name="Name">Vir-ZX</String>
 150         <String Name="Units">kJ/mol</String>
 151       </EnergyTerm>
 152       <EnergyTerm>
 153         <String Name="Name">Vir-ZY</String>
 154         <String Name="Units">kJ/mol</String>
 155       </EnergyTerm>
 156       <EnergyTerm>
 157         <String Name="Name">Vir-ZZ</String>
 158         <String Name="Units">kJ/mol</String>
 159       </EnergyTerm>
 160       <EnergyTerm>
 161         <String Name="Name">Pres-XX</String>
 162         <String Name="Units">bar</String>
 163       </EnergyTerm>
 164       <EnergyTerm>
 165         <String Name="Name">Pres-XY</String>
 166         <String Name="Units">bar</String>
 167       </EnergyTerm>
 168       <EnergyTerm>
 169         <String Name="Name">Pres-XZ</String>
 170         <String Name="Units">bar</String>
 171       </EnergyTerm>
 172       <EnergyTerm>
 173         <String Name="Name">Pres-YX</String>
 174         <String Name="Units">bar</String>
 175       </EnergyTerm>
 176       <EnergyTerm>
 177         <String Name="Name">Pres-YY</String>
 178         <String Name="Units">bar</String>
 179       </EnergyTerm>
 180       <EnergyTerm>
 181         <String Name="Name">Pres-YZ</String>
 182         <String Name="Units">bar</String>
 183       </EnergyTerm>
 184       <EnergyTerm>
 185         <String Name="Name">Pres-ZX</String>
 186         <String Name="Units">bar</String>
 187       </EnergyTerm>
 188       <EnergyTerm>
 189         <String Name="Name">Pres-ZY</String>
 190         <String Name="Units">bar</String>
 191       </EnergyTerm>
 192       <EnergyTerm>
 193         <String Name="Name">Pres-ZZ</String>
 194         <String Name="Units">bar</String>
 195       </EnergyTerm>
 196       <EnergyTerm>
 197         <String Name="Name">#Surf*SurfTen</String>
 198         <String Name="Units">bar nm</String>
 199       </EnergyTerm>
 200       <EnergyTerm>
 201         <String Name="Name">Box-Vel-XX</String>
 202         <String Name="Units">nm/ps</String>
 203       </EnergyTerm>
 204       <EnergyTerm>
 205         <String Name="Name">Box-Vel-YY</String>
 206         <String Name="Units">nm/ps</String>
 207       </EnergyTerm>
 208       <EnergyTerm>
 209         <String Name="Name">Box-Vel-ZZ</String>
 210         <String Name="Units">nm/ps</String>
 211       </EnergyTerm>
 212       <EnergyTerm>
 213         <String Name="Name">Mu-X</String>
 214         <String Name="Units">D</String>
 215       </EnergyTerm>
 216       <EnergyTerm>
 217         <String Name="Name">Mu-Y</String>
 218         <String Name="Units">D</String>
 219       </EnergyTerm>
 220       <EnergyTerm>
 221         <String Name="Name">Mu-Z</String>
 222         <String Name="Units">D</String>
 223       </EnergyTerm>
 224       <EnergyTerm>
 225         <String Name="Name">2CosZ*Vel-X</String>
 226         <String Name="Units">nm/ps</String>
 227       </EnergyTerm>
 228       <EnergyTerm>
 229         <String Name="Name">1/Viscosity</String>
 230         <String Name="Units">m s/kg</String>
 231       </EnergyTerm>
 232       <EnergyTerm>
 233         <String Name="Name">Coul-SR:Protein-Protein</String>
 234         <String Name="Units">kJ/mol</String>
 235       </EnergyTerm>
 236       <EnergyTerm>
 237         <String Name="Name">LJ-SR:Protein-Protein</String>
 238         <String Name="Units">kJ/mol</String>
 239       </EnergyTerm>
 240       <EnergyTerm>
 241         <String Name="Name">Coul-14:Protein-Protein</String>
 242         <String Name="Units">kJ/mol</String>
 243       </EnergyTerm>
 244       <EnergyTerm>
 245         <String Name="Name">LJ-14:Protein-Protein</String>
 246         <String Name="Units">kJ/mol</String>
 247       </EnergyTerm>
 248       <EnergyTerm>
 249         <String Name="Name">Coul-SR:Protein-Water</String>
 250         <String Name="Units">kJ/mol</String>
 251       </EnergyTerm>
 252       <EnergyTerm>
 253         <String Name="Name">LJ-SR:Protein-Water</String>
 254         <String Name="Units">kJ/mol</String>
 255       </EnergyTerm>
 256       <EnergyTerm>
 257         <String Name="Name">Coul-14:Protein-Water</String>
 258         <String Name="Units">kJ/mol</String>
 259       </EnergyTerm>
 260       <EnergyTerm>
 261         <String Name="Name">LJ-14:Protein-Water</String>
 262         <String Name="Units">kJ/mol</String>
 263       </EnergyTerm>
 264       <EnergyTerm>
 265         <String Name="Name">Coul-SR:Protein-Lipid</String>
 266         <String Name="Units">kJ/mol</String>
 267       </EnergyTerm>
 268       <EnergyTerm>
 269         <String Name="Name">LJ-SR:Protein-Lipid</String>
 270         <String Name="Units">kJ/mol</String>
 271       </EnergyTerm>
 272       <EnergyTerm>
 273         <String Name="Name">Coul-14:Protein-Lipid</String>
 274         <String Name="Units">kJ/mol</String>
 275       </EnergyTerm>
 276       <EnergyTerm>
 277         <String Name="Name">LJ-14:Protein-Lipid</String>
 278         <String Name="Units">kJ/mol</String>
 279       </EnergyTerm>
 280       <EnergyTerm>
 281         <String Name="Name">Coul-SR:Water-Water</String>
 282         <String Name="Units">kJ/mol</String>
 283       </EnergyTerm>
 284       <EnergyTerm>
 285         <String Name="Name">LJ-SR:Water-Water</String>
 286         <String Name="Units">kJ/mol</String>
 287       </EnergyTerm>
 288       <EnergyTerm>
 289         <String Name="Name">Coul-14:Water-Water</String>
 290         <String Name="Units">kJ/mol</String>
 291       </EnergyTerm>
 292       <EnergyTerm>
 293         <String Name="Name">LJ-14:Water-Water</String>
 294         <String Name="Units">kJ/mol</String>
 295       </EnergyTerm>
 296       <EnergyTerm>
 297         <String Name="Name">Coul-SR:Water-Lipid</String>
 298         <String Name="Units">kJ/mol</String>
 299       </EnergyTerm>
 300       <EnergyTerm>
 301         <String Name="Name">LJ-SR:Water-Lipid</String>
 302         <String Name="Units">kJ/mol</String>
 303       </EnergyTerm>
 304       <EnergyTerm>
 305         <String Name="Name">Coul-14:Water-Lipid</String>
 306         <String Name="Units">kJ/mol</String>
 307       </EnergyTerm>
 308       <EnergyTerm>
 309         <String Name="Name">LJ-14:Water-Lipid</String>
 310         <String Name="Units">kJ/mol</String>
 311       </EnergyTerm>
 312       <EnergyTerm>
 313         <String Name="Name">Coul-SR:Lipid-Lipid</String>
 314         <String Name="Units">kJ/mol</String>
 315       </EnergyTerm>
 316       <EnergyTerm>
 317         <String Name="Name">LJ-SR:Lipid-Lipid</String>
 318         <String Name="Units">kJ/mol</String>
 319       </EnergyTerm>
 320       <EnergyTerm>
 321         <String Name="Name">Coul-14:Lipid-Lipid</String>
 322         <String Name="Units">kJ/mol</String>
 323       </EnergyTerm>
 324       <EnergyTerm>
 325         <String Name="Name">LJ-14:Lipid-Lipid</String>
 326         <String Name="Units">kJ/mol</String>
 327       </EnergyTerm>
 328       <EnergyTerm>
 329         <String Name="Name">T-Protein</String>
 330         <String Name="Units">K</String>
 331       </EnergyTerm>
 332       <EnergyTerm>
 333         <String Name="Name">T-Water</String>
 334         <String Name="Units">K</String>
 335       </EnergyTerm>
 336       <EnergyTerm>
 337         <String Name="Name">T-Lipid</String>
 338         <String Name="Units">K</String>
 339       </EnergyTerm>
 340     </Sequence>
 341     <Sequence Name="Frames">
 342       <Int Name="Length">1</Int>
 343       <Frame>
 344         <Real Name="Time">10.1</Real>
 345         <Real Name="Timestep">0.001</Real>
 346         <String Name="Step">0</String>
 347         <String Name="NumSteps">0</String>
 348         <Sequence Name="EnergyTerms">
 349           <Int Name="Length">83</Int>
 350           <EnergyTerm>
 351             <String Name="Name">LJ-14</String>
 352             <Real Name="Value">11.499999999999995</Real>
 353           </EnergyTerm>
 354           <EnergyTerm>
 355             <String Name="Name">Coulomb-14</String>
 356             <Real Name="Value">11.599999999999994</Real>
 357           </EnergyTerm>
 358           <EnergyTerm>
 359             <String Name="Name">LJ (SR)</String>
 360             <Real Name="Value">10.299999999999999</Real>
 361           </EnergyTerm>
 362           <EnergyTerm>
 363             <String Name="Name">Disper. corr.</String>
 364             <Real Name="Value">12.499999999999991</Real>
 365           </EnergyTerm>
 366           <EnergyTerm>
 367             <String Name="Name">Coulomb (SR)</String>
 368             <Real Name="Value">10.399999999999999</Real>
 369           </EnergyTerm>
 370           <EnergyTerm>
 371             <String Name="Name">Coul. recip.</String>
 372             <Real Name="Value">11.299999999999995</Real>
 373           </EnergyTerm>
 374           <EnergyTerm>
 375             <String Name="Name">LJ recip.</String>
 376             <Real Name="Value">11.399999999999995</Real>
 377           </EnergyTerm>
 378           <EnergyTerm>
 379             <String Name="Name">COM Pull En.</String>
 380             <Real Name="Value">12.89999999999999</Real>
 381           </EnergyTerm>
 382           <EnergyTerm>
 383             <String Name="Name">Potential</String>
 384             <Real Name="Value">10.499999999999998</Real>
 385           </EnergyTerm>
 386           <EnergyTerm>
 387             <String Name="Name">Kinetic En.</String>
 388             <Real Name="Value">10.599999999999998</Real>
 389           </EnergyTerm>
 390           <EnergyTerm>
 391             <String Name="Name">Total Energy</String>
 392             <Real Name="Value">10.699999999999998</Real>
 393           </EnergyTerm>
 394           <EnergyTerm>
 395             <String Name="Name">Conserved En.</String>
 396             <Real Name="Value">12.999999999999989</Real>
 397           </EnergyTerm>
 398           <EnergyTerm>
 399             <String Name="Name">Temperature</String>
 400             <Real Name="Value">10.799999999999997</Real>
 401           </EnergyTerm>
 402           <EnergyTerm>
 403             <String Name="Name">Pres. DC</String>
 404             <Real Name="Value">12.599999999999991</Real>
 405           </EnergyTerm>
 406           <EnergyTerm>
 407             <String Name="Name">Pressure</String>
 408             <Real Name="Value">10.899999999999997</Real>
 409           </EnergyTerm>
 410           <EnergyTerm>
 411             <String Name="Name">dVremain/dl</String>
 412             <Real Name="Value">12.399999999999991</Real>
 413           </EnergyTerm>
 414           <EnergyTerm>
 415             <String Name="Name">dEkin/dl</String>
 416             <Real Name="Value">12.299999999999992</Real>
 417           </EnergyTerm>
 418           <EnergyTerm>
 419             <String Name="Name">dVcoul/dl</String>
 420             <Real Name="Value">11.899999999999993</Real>
 421           </EnergyTerm>
 422           <EnergyTerm>
 423             <String Name="Name">dVvdw/dl</String>
 424             <Real Name="Value">11.999999999999993</Real>
 425           </EnergyTerm>
 426           <EnergyTerm>
 427             <String Name="Name">dVbonded/dl</String>
 428             <Real Name="Value">12.099999999999993</Real>
 429           </EnergyTerm>
 430           <EnergyTerm>
 431             <String Name="Name">dVrestraint/dl</String>
 432             <Real Name="Value">12.199999999999992</Real>
 433           </EnergyTerm>
 434           <EnergyTerm>
 435             <String Name="Name">Constr. rmsd</String>
 436             <Real Name="Value">0</Real>
 437           </EnergyTerm>
 438           <EnergyTerm>
 439             <String Name="Name">Box-X</String>
 440             <Real Name="Value">19.900000000000034</Real>
 441           </EnergyTerm>
 442           <EnergyTerm>
 443             <String Name="Name">Box-Y</String>
 444             <Real Name="Value">20.30000000000004</Real>
 445           </EnergyTerm>
 446           <EnergyTerm>
 447             <String Name="Name">Box-Z</String>
 448             <Real Name="Value">20.700000000000045</Real>
 449           </EnergyTerm>
 450           <EnergyTerm>
 451             <String Name="Name">Volume</String>
 452             <Real Name="Value">8362.1790000000492</Real>
 453           </EnergyTerm>
 454           <EnergyTerm>
 455             <String Name="Name">Density</String>
 456             <Real Name="Value">0.0020254884515387549</Real>
 457           </EnergyTerm>
 458           <EnergyTerm>
 459             <String Name="Name">pV</String>
 460             <Real Name="Value">0</Real>
 461           </EnergyTerm>
 462           <EnergyTerm>
 463             <String Name="Name">Enthalpy</String>
 464             <Real Name="Value">10.699999999999998</Real>
 465           </EnergyTerm>
 466           <EnergyTerm>
 467             <String Name="Name">Vir-XX</String>
 468             <Real Name="Value">22.600000000000072</Real>
 469           </EnergyTerm>
 470           <EnergyTerm>
 471             <String Name="Name">Vir-XY</String>
 472             <Real Name="Value">22.700000000000074</Real>
 473           </EnergyTerm>
 474           <EnergyTerm>
 475             <String Name="Name">Vir-XZ</String>
 476             <Real Name="Value">22.800000000000075</Real>
 477           </EnergyTerm>
 478           <EnergyTerm>
 479             <String Name="Name">Vir-YX</String>
 480             <Real Name="Value">22.900000000000077</Real>
 481           </EnergyTerm>
 482           <EnergyTerm>
 483             <String Name="Name">Vir-YY</String>
 484             <Real Name="Value">23.000000000000078</Real>
 485           </EnergyTerm>
 486           <EnergyTerm>
 487             <String Name="Name">Vir-YZ</String>
 488             <Real Name="Value">23.10000000000008</Real>
 489           </EnergyTerm>
 490           <EnergyTerm>
 491             <String Name="Name">Vir-ZX</String>
 492             <Real Name="Value">23.200000000000081</Real>
 493           </EnergyTerm>
 494           <EnergyTerm>
 495             <String Name="Name">Vir-ZY</String>
 496             <Real Name="Value">23.300000000000082</Real>
 497           </EnergyTerm>
 498           <EnergyTerm>
 499             <String Name="Name">Vir-ZZ</String>
 500             <Real Name="Value">23.400000000000084</Real>
 501           </EnergyTerm>
 502           <EnergyTerm>
 503             <String Name="Name">Pres-XX</String>
 504             <Real Name="Value">23.500000000000085</Real>
 505           </EnergyTerm>
 506           <EnergyTerm>
 507             <String Name="Name">Pres-XY</String>
 508             <Real Name="Value">23.600000000000087</Real>
 509           </EnergyTerm>
 510           <EnergyTerm>
 511             <String Name="Name">Pres-XZ</String>
 512             <Real Name="Value">23.700000000000088</Real>
 513           </EnergyTerm>
 514           <EnergyTerm>
 515             <String Name="Name">Pres-YX</String>
 516             <Real Name="Value">23.80000000000009</Real>
 517           </EnergyTerm>
 518           <EnergyTerm>
 519             <String Name="Name">Pres-YY</String>
 520             <Real Name="Value">23.900000000000091</Real>
 521           </EnergyTerm>
 522           <EnergyTerm>
 523             <String Name="Name">Pres-YZ</String>
 524             <Real Name="Value">24.000000000000092</Real>
 525           </EnergyTerm>
 526           <EnergyTerm>
 527             <String Name="Name">Pres-ZX</String>
 528             <Real Name="Value">24.100000000000094</Real>
 529           </EnergyTerm>
 530           <EnergyTerm>
 531             <String Name="Name">Pres-ZY</String>
 532             <Real Name="Value">24.200000000000095</Real>
 533           </EnergyTerm>
 534           <EnergyTerm>
 535             <String Name="Name">Pres-ZZ</String>
 536             <Real Name="Value">24.300000000000097</Real>
 537           </EnergyTerm>
 538           <EnergyTerm>
 539             <String Name="Name">#Surf*SurfTen</String>
 540             <Real Name="Value">12.420000000000204</Real>
 541           </EnergyTerm>
 542           <EnergyTerm>
 543             <String Name="Name">Box-Vel-XX</String>
 544             <Real Name="Value">24.700000000000102</Real>
 545           </EnergyTerm>
 546           <EnergyTerm>
 547             <String Name="Name">Box-Vel-YY</String>
 548             <Real Name="Value">25.100000000000108</Real>
 549           </EnergyTerm>
 550           <EnergyTerm>
 551             <String Name="Name">Box-Vel-ZZ</String>
 552             <Real Name="Value">25.500000000000114</Real>
 553           </EnergyTerm>
 554           <EnergyTerm>
 555             <String Name="Name">Mu-X</String>
 556             <Real Name="Value">24.400000000000098</Real>
 557           </EnergyTerm>
 558           <EnergyTerm>
 559             <String Name="Name">Mu-Y</String>
 560             <Real Name="Value">24.500000000000099</Real>
 561           </EnergyTerm>
 562           <EnergyTerm>
 563             <String Name="Name">Mu-Z</String>
 564             <Real Name="Value">24.600000000000101</Real>
 565           </EnergyTerm>
 566           <EnergyTerm>
 567             <String Name="Name">2CosZ*Vel-X</String>
 568             <Real Name="Value">18.90000000000002</Real>
 569           </EnergyTerm>
 570           <EnergyTerm>
 571             <String Name="Name">1/Viscosity</String>
 572             <Real Name="Value">45729160.574543945</Real>
 573           </EnergyTerm>
 574           <EnergyTerm>
 575             <String Name="Name">Coul-SR:Protein-Protein</String>
 576             <Real Name="Value">13.099999999999989</Real>
 577           </EnergyTerm>
 578           <EnergyTerm>
 579             <String Name="Name">LJ-SR:Protein-Protein</String>
 580             <Real Name="Value">13.199999999999989</Real>
 581           </EnergyTerm>
 582           <EnergyTerm>
 583             <String Name="Name">Coul-14:Protein-Protein</String>
 584             <Real Name="Value">13.399999999999988</Real>
 585           </EnergyTerm>
 586           <EnergyTerm>
 587             <String Name="Name">LJ-14:Protein-Protein</String>
 588             <Real Name="Value">13.499999999999988</Real>
 589           </EnergyTerm>
 590           <EnergyTerm>
 591             <String Name="Name">Coul-SR:Protein-Water</String>
 592             <Real Name="Value">13.599999999999987</Real>
 593           </EnergyTerm>
 594           <EnergyTerm>
 595             <String Name="Name">LJ-SR:Protein-Water</String>
 596             <Real Name="Value">13.699999999999987</Real>
 597           </EnergyTerm>
 598           <EnergyTerm>
 599             <String Name="Name">Coul-14:Protein-Water</String>
 600             <Real Name="Value">13.899999999999986</Real>
 601           </EnergyTerm>
 602           <EnergyTerm>
 603             <String Name="Name">LJ-14:Protein-Water</String>
 604             <Real Name="Value">13.999999999999986</Real>
 605           </EnergyTerm>
 606           <EnergyTerm>
 607             <String Name="Name">Coul-SR:Protein-Lipid</String>
 608             <Real Name="Value">14.099999999999985</Real>
 609           </EnergyTerm>
 610           <EnergyTerm>
 611             <String Name="Name">LJ-SR:Protein-Lipid</String>
 612             <Real Name="Value">14.199999999999985</Real>
 613           </EnergyTerm>
 614           <EnergyTerm>
 615             <String Name="Name">Coul-14:Protein-Lipid</String>
 616             <Real Name="Value">14.399999999999984</Real>
 617           </EnergyTerm>
 618           <EnergyTerm>
 619             <String Name="Name">LJ-14:Protein-Lipid</String>
 620             <Real Name="Value">14.499999999999984</Real>
 621           </EnergyTerm>
 622           <EnergyTerm>
 623             <String Name="Name">Coul-SR:Water-Water</String>
 624             <Real Name="Value">15.099999999999982</Real>
 625           </EnergyTerm>
 626           <EnergyTerm>
 627             <String Name="Name">LJ-SR:Water-Water</String>
 628             <Real Name="Value">15.199999999999982</Real>
 629           </EnergyTerm>
 630           <EnergyTerm>
 631             <String Name="Name">Coul-14:Water-Water</String>
 632             <Real Name="Value">15.399999999999981</Real>
 633           </EnergyTerm>
 634           <EnergyTerm>
 635             <String Name="Name">LJ-14:Water-Water</String>
 636             <Real Name="Value">15.49999999999998</Real>
 637           </EnergyTerm>
 638           <EnergyTerm>
 639             <String Name="Name">Coul-SR:Water-Lipid</String>
 640             <Real Name="Value">15.59999999999998</Real>
 641           </EnergyTerm>
 642           <EnergyTerm>
 643             <String Name="Name">LJ-SR:Water-Lipid</String>
 644             <Real Name="Value">15.69999999999998</Real>
 645           </EnergyTerm>
 646           <EnergyTerm>
 647             <String Name="Name">Coul-14:Water-Lipid</String>
 648             <Real Name="Value">15.899999999999979</Real>
 649           </EnergyTerm>
 650           <EnergyTerm>
 651             <String Name="Name">LJ-14:Water-Lipid</String>
 652             <Real Name="Value">15.999999999999979</Real>
 653           </EnergyTerm>
 654           <EnergyTerm>
 655             <String Name="Name">Coul-SR:Lipid-Lipid</String>
 656             <Real Name="Value">17.099999999999994</Real>
 657           </EnergyTerm>
 658           <EnergyTerm>
 659             <String Name="Name">LJ-SR:Lipid-Lipid</String>
 660             <Real Name="Value">17.199999999999996</Real>
 661           </EnergyTerm>
 662           <EnergyTerm>
 663             <String Name="Name">Coul-14:Lipid-Lipid</String>
 664             <Real Name="Value">17.399999999999999</Real>
 665           </EnergyTerm>
 666           <EnergyTerm>
 667             <String Name="Name">LJ-14:Lipid-Lipid</String>
 668             <Real Name="Value">17.5</Real>
 669           </EnergyTerm>
 670           <EnergyTerm>
 671             <String Name="Name">T-Protein</String>
 672             <Real Name="Value">17.600000000000001</Real>
 673           </EnergyTerm>
 674           <EnergyTerm>
 675             <String Name="Name">T-Water</String>
 676             <Real Name="Value">17.800000000000004</Real>
 677           </EnergyTerm>
 678           <EnergyTerm>
 679             <String Name="Name">T-Lipid</String>
 680             <Real Name="Value">18.000000000000007</Real>
 681           </EnergyTerm>
 682         </Sequence>
 683       </Frame>
 684     </Sequence>
 685   </File>
 686   <Int Name="Number of Energy Terms">83</Int>
 687   <String Name="log">Current ref_t for group Water:     25.7
 688 Current ref_t for group Lipid:     25.8
 689
 690    Energies (kJ/mol)
 691           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 692     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 693    Coul. recip.      LJ recip.   COM Pull En.      Potential    Kinetic En.
 694     1.13000e+01    1.14000e+01    1.29000e+01    1.05000e+01    1.06000e+01
 695    Total Energy  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)
 696     1.07000e+01    1.30000e+01    1.08000e+01    1.26000e+01    1.09000e+01
 697     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
 698     1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01
 699  dVrestraint/dl   Constr. rmsd
 700     1.22000e+01    0.00000e+00
 701
 702 Current ref_t for group Water:     25.7
 703 Current ref_t for group Lipid:     25.8
 704
 705         &lt;======  ###############  ==&gt;
 706         &lt;====  A V E R A G E S  ====&gt;
 707         &lt;==  ###############  ======&gt;
 708
 709         Statistics over 1 steps using 1 frames
 710
 711    Energies (kJ/mol)
 712           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 713     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 714    Coul. recip.      LJ recip.   COM Pull En.      Potential    Kinetic En.
 715     1.13000e+01    1.14000e+01    1.29000e+01    1.05000e+01    1.06000e+01
 716    Total Energy  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)
 717     1.07000e+01    1.30000e+01    1.08000e+01    1.26000e+01    1.09000e+01
 718     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
 719     1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01
 720  dVrestraint/dl   Constr. rmsd
 721     1.22000e+01    0.00000e+00
 722
 723           Box-X          Box-Y          Box-Z
 724     1.99000e+01    2.03000e+01    2.07000e+01
 725
 726    Total Virial (kJ/mol)
 727     2.26000e+01    2.27000e+01    2.28000e+01
 728     2.29000e+01    2.30000e+01    2.31000e+01
 729     2.32000e+01    2.33000e+01    2.34000e+01
 730
 731    Pressure (bar)
 732     2.35000e+01    2.36000e+01    2.37000e+01
 733     2.38000e+01    2.39000e+01    2.40000e+01
 734     2.41000e+01    2.42000e+01    2.43000e+01
 735
 736    Total Dipole (D)
 737     2.44000e+01    2.45000e+01    2.46000e+01
 738
 739   Epot (kJ/mol)        Coul-SR          LJ-SR        Coul-14          LJ-14
 740 Protein-Protein    1.31000e+01    1.32000e+01    1.34000e+01    1.35000e+01
 741   Protein-Water    1.36000e+01    1.37000e+01    1.39000e+01    1.40000e+01
 742   Protein-Lipid    1.41000e+01    1.42000e+01    1.44000e+01    1.45000e+01
 743     Water-Water    1.51000e+01    1.52000e+01    1.54000e+01    1.55000e+01
 744     Water-Lipid    1.56000e+01    1.57000e+01    1.59000e+01    1.60000e+01
 745     Lipid-Lipid    1.71000e+01    1.72000e+01    1.74000e+01    1.75000e+01
 746
 747       T-Protein        T-Water        T-Lipid
 748     1.76000e+01    1.78000e+01    1.80000e+01
 749
 750 </String>
 751 </ReferenceData>