src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_5.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">77</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">Kinetic En.</String>
  49         <String Name="Units">kJ/mol</String>
  50       </EnergyTerm>
  51       <EnergyTerm>
  52         <String Name="Name">Total Energy</String>
  53         <String Name="Units">kJ/mol</String>
  54       </EnergyTerm>
  55       <EnergyTerm>
  56         <String Name="Name">Conserved En.</String>
  57         <String Name="Units">kJ/mol</String>
  58       </EnergyTerm>
  59       <EnergyTerm>
  60         <String Name="Name">Temperature</String>
  61         <String Name="Units">K</String>
  62       </EnergyTerm>
  63       <EnergyTerm>
  64         <String Name="Name">Pres. DC</String>
  65         <String Name="Units">bar</String>
  66       </EnergyTerm>
  67       <EnergyTerm>
  68         <String Name="Name">Pressure</String>
  69         <String Name="Units">bar</String>
  70       </EnergyTerm>
  71       <EnergyTerm>
  72         <String Name="Name">dVremain/dl</String>
  73         <String Name="Units">kJ/mol</String>
  74       </EnergyTerm>
  75       <EnergyTerm>
  76         <String Name="Name">dEkin/dl</String>
  77         <String Name="Units">kJ/mol</String>
  78       </EnergyTerm>
  79       <EnergyTerm>
  80         <String Name="Name">dVcoul/dl</String>
  81         <String Name="Units">kJ/mol</String>
  82       </EnergyTerm>
  83       <EnergyTerm>
  84         <String Name="Name">dVvdw/dl</String>
  85         <String Name="Units">kJ/mol</String>
  86       </EnergyTerm>
  87       <EnergyTerm>
  88         <String Name="Name">dVbonded/dl</String>
  89         <String Name="Units">kJ/mol</String>
  90       </EnergyTerm>
  91       <EnergyTerm>
  92         <String Name="Name">dVrestraint/dl</String>
  93         <String Name="Units">kJ/mol</String>
  94       </EnergyTerm>
  95       <EnergyTerm>
  96         <String Name="Name">Constr. rmsd</String>
  97         <String Name="Units"></String>
  98       </EnergyTerm>
  99       <EnergyTerm>
 100         <String Name="Name">Vir-XX</String>
 101         <String Name="Units">kJ/mol</String>
 102       </EnergyTerm>
 103       <EnergyTerm>
 104         <String Name="Name">Vir-XY</String>
 105         <String Name="Units">kJ/mol</String>
 106       </EnergyTerm>
 107       <EnergyTerm>
 108         <String Name="Name">Vir-XZ</String>
 109         <String Name="Units">kJ/mol</String>
 110       </EnergyTerm>
 111       <EnergyTerm>
 112         <String Name="Name">Vir-YX</String>
 113         <String Name="Units">kJ/mol</String>
 114       </EnergyTerm>
 115       <EnergyTerm>
 116         <String Name="Name">Vir-YY</String>
 117         <String Name="Units">kJ/mol</String>
 118       </EnergyTerm>
 119       <EnergyTerm>
 120         <String Name="Name">Vir-YZ</String>
 121         <String Name="Units">kJ/mol</String>
 122       </EnergyTerm>
 123       <EnergyTerm>
 124         <String Name="Name">Vir-ZX</String>
 125         <String Name="Units">kJ/mol</String>
 126       </EnergyTerm>
 127       <EnergyTerm>
 128         <String Name="Name">Vir-ZY</String>
 129         <String Name="Units">kJ/mol</String>
 130       </EnergyTerm>
 131       <EnergyTerm>
 132         <String Name="Name">Vir-ZZ</String>
 133         <String Name="Units">kJ/mol</String>
 134       </EnergyTerm>
 135       <EnergyTerm>
 136         <String Name="Name">Pres-XX</String>
 137         <String Name="Units">bar</String>
 138       </EnergyTerm>
 139       <EnergyTerm>
 140         <String Name="Name">Pres-XY</String>
 141         <String Name="Units">bar</String>
 142       </EnergyTerm>
 143       <EnergyTerm>
 144         <String Name="Name">Pres-XZ</String>
 145         <String Name="Units">bar</String>
 146       </EnergyTerm>
 147       <EnergyTerm>
 148         <String Name="Name">Pres-YX</String>
 149         <String Name="Units">bar</String>
 150       </EnergyTerm>
 151       <EnergyTerm>
 152         <String Name="Name">Pres-YY</String>
 153         <String Name="Units">bar</String>
 154       </EnergyTerm>
 155       <EnergyTerm>
 156         <String Name="Name">Pres-YZ</String>
 157         <String Name="Units">bar</String>
 158       </EnergyTerm>
 159       <EnergyTerm>
 160         <String Name="Name">Pres-ZX</String>
 161         <String Name="Units">bar</String>
 162       </EnergyTerm>
 163       <EnergyTerm>
 164         <String Name="Name">Pres-ZY</String>
 165         <String Name="Units">bar</String>
 166       </EnergyTerm>
 167       <EnergyTerm>
 168         <String Name="Name">Pres-ZZ</String>
 169         <String Name="Units">bar</String>
 170       </EnergyTerm>
 171       <EnergyTerm>
 172         <String Name="Name">#Surf*SurfTen</String>
 173         <String Name="Units">bar nm</String>
 174       </EnergyTerm>
 175       <EnergyTerm>
 176         <String Name="Name">Mu-X</String>
 177         <String Name="Units">D</String>
 178       </EnergyTerm>
 179       <EnergyTerm>
 180         <String Name="Name">Mu-Y</String>
 181         <String Name="Units">D</String>
 182       </EnergyTerm>
 183       <EnergyTerm>
 184         <String Name="Name">Mu-Z</String>
 185         <String Name="Units">D</String>
 186       </EnergyTerm>
 187       <EnergyTerm>
 188         <String Name="Name">2CosZ*Vel-X</String>
 189         <String Name="Units">nm/ps</String>
 190       </EnergyTerm>
 191       <EnergyTerm>
 192         <String Name="Name">1/Viscosity</String>
 193         <String Name="Units">m s/kg</String>
 194       </EnergyTerm>
 195       <EnergyTerm>
 196         <String Name="Name">Coul-SR:Protein-Protein</String>
 197         <String Name="Units">kJ/mol</String>
 198       </EnergyTerm>
 199       <EnergyTerm>
 200         <String Name="Name">LJ-SR:Protein-Protein</String>
 201         <String Name="Units">kJ/mol</String>
 202       </EnergyTerm>
 203       <EnergyTerm>
 204         <String Name="Name">Coul-14:Protein-Protein</String>
 205         <String Name="Units">kJ/mol</String>
 206       </EnergyTerm>
 207       <EnergyTerm>
 208         <String Name="Name">LJ-14:Protein-Protein</String>
 209         <String Name="Units">kJ/mol</String>
 210       </EnergyTerm>
 211       <EnergyTerm>
 212         <String Name="Name">Coul-SR:Protein-Water</String>
 213         <String Name="Units">kJ/mol</String>
 214       </EnergyTerm>
 215       <EnergyTerm>
 216         <String Name="Name">LJ-SR:Protein-Water</String>
 217         <String Name="Units">kJ/mol</String>
 218       </EnergyTerm>
 219       <EnergyTerm>
 220         <String Name="Name">Coul-14:Protein-Water</String>
 221         <String Name="Units">kJ/mol</String>
 222       </EnergyTerm>
 223       <EnergyTerm>
 224         <String Name="Name">LJ-14:Protein-Water</String>
 225         <String Name="Units">kJ/mol</String>
 226       </EnergyTerm>
 227       <EnergyTerm>
 228         <String Name="Name">Coul-SR:Protein-Lipid</String>
 229         <String Name="Units">kJ/mol</String>
 230       </EnergyTerm>
 231       <EnergyTerm>
 232         <String Name="Name">LJ-SR:Protein-Lipid</String>
 233         <String Name="Units">kJ/mol</String>
 234       </EnergyTerm>
 235       <EnergyTerm>
 236         <String Name="Name">Coul-14:Protein-Lipid</String>
 237         <String Name="Units">kJ/mol</String>
 238       </EnergyTerm>
 239       <EnergyTerm>
 240         <String Name="Name">LJ-14:Protein-Lipid</String>
 241         <String Name="Units">kJ/mol</String>
 242       </EnergyTerm>
 243       <EnergyTerm>
 244         <String Name="Name">Coul-SR:Water-Water</String>
 245         <String Name="Units">kJ/mol</String>
 246       </EnergyTerm>
 247       <EnergyTerm>
 248         <String Name="Name">LJ-SR:Water-Water</String>
 249         <String Name="Units">kJ/mol</String>
 250       </EnergyTerm>
 251       <EnergyTerm>
 252         <String Name="Name">Coul-14:Water-Water</String>
 253         <String Name="Units">kJ/mol</String>
 254       </EnergyTerm>
 255       <EnergyTerm>
 256         <String Name="Name">LJ-14:Water-Water</String>
 257         <String Name="Units">kJ/mol</String>
 258       </EnergyTerm>
 259       <EnergyTerm>
 260         <String Name="Name">Coul-SR:Water-Lipid</String>
 261         <String Name="Units">kJ/mol</String>
 262       </EnergyTerm>
 263       <EnergyTerm>
 264         <String Name="Name">LJ-SR:Water-Lipid</String>
 265         <String Name="Units">kJ/mol</String>
 266       </EnergyTerm>
 267       <EnergyTerm>
 268         <String Name="Name">Coul-14:Water-Lipid</String>
 269         <String Name="Units">kJ/mol</String>
 270       </EnergyTerm>
 271       <EnergyTerm>
 272         <String Name="Name">LJ-14:Water-Lipid</String>
 273         <String Name="Units">kJ/mol</String>
 274       </EnergyTerm>
 275       <EnergyTerm>
 276         <String Name="Name">Coul-SR:Lipid-Lipid</String>
 277         <String Name="Units">kJ/mol</String>
 278       </EnergyTerm>
 279       <EnergyTerm>
 280         <String Name="Name">LJ-SR:Lipid-Lipid</String>
 281         <String Name="Units">kJ/mol</String>
 282       </EnergyTerm>
 283       <EnergyTerm>
 284         <String Name="Name">Coul-14:Lipid-Lipid</String>
 285         <String Name="Units">kJ/mol</String>
 286       </EnergyTerm>
 287       <EnergyTerm>
 288         <String Name="Name">LJ-14:Lipid-Lipid</String>
 289         <String Name="Units">kJ/mol</String>
 290       </EnergyTerm>
 291       <EnergyTerm>
 292         <String Name="Name">T-Protein</String>
 293         <String Name="Units">K</String>
 294       </EnergyTerm>
 295       <EnergyTerm>
 296         <String Name="Name">T-Water</String>
 297         <String Name="Units">K</String>
 298       </EnergyTerm>
 299       <EnergyTerm>
 300         <String Name="Name">T-Lipid</String>
 301         <String Name="Units">K</String>
 302       </EnergyTerm>
 303       <EnergyTerm>
 304         <String Name="Name">Lamb-Protein</String>
 305         <String Name="Units"></String>
 306       </EnergyTerm>
 307       <EnergyTerm>
 308         <String Name="Name">Lamb-Water</String>
 309         <String Name="Units"></String>
 310       </EnergyTerm>
 311       <EnergyTerm>
 312         <String Name="Name">Lamb-Lipid</String>
 313         <String Name="Units"></String>
 314       </EnergyTerm>
 315     </Sequence>
 316     <Sequence Name="Frames">
 317       <Int Name="Length">1</Int>
 318       <Frame>
 319         <Real Name="Time">10.1</Real>
 320         <Real Name="Timestep">0.001</Real>
 321         <String Name="Step">0</String>
 322         <String Name="NumSteps">0</String>
 323         <Sequence Name="EnergyTerms">
 324           <Int Name="Length">77</Int>
 325           <EnergyTerm>
 326             <String Name="Name">LJ-14</String>
 327             <Real Name="Value">11.499999999999995</Real>
 328           </EnergyTerm>
 329           <EnergyTerm>
 330             <String Name="Name">Coulomb-14</String>
 331             <Real Name="Value">11.599999999999994</Real>
 332           </EnergyTerm>
 333           <EnergyTerm>
 334             <String Name="Name">LJ (SR)</String>
 335             <Real Name="Value">10.299999999999999</Real>
 336           </EnergyTerm>
 337           <EnergyTerm>
 338             <String Name="Name">Disper. corr.</String>
 339             <Real Name="Value">12.499999999999991</Real>
 340           </EnergyTerm>
 341           <EnergyTerm>
 342             <String Name="Name">Coulomb (SR)</String>
 343             <Real Name="Value">10.399999999999999</Real>
 344           </EnergyTerm>
 345           <EnergyTerm>
 346             <String Name="Name">Coul. recip.</String>
 347             <Real Name="Value">11.299999999999995</Real>
 348           </EnergyTerm>
 349           <EnergyTerm>
 350             <String Name="Name">LJ recip.</String>
 351             <Real Name="Value">11.399999999999995</Real>
 352           </EnergyTerm>
 353           <EnergyTerm>
 354             <String Name="Name">COM Pull En.</String>
 355             <Real Name="Value">12.89999999999999</Real>
 356           </EnergyTerm>
 357           <EnergyTerm>
 358             <String Name="Name">Quantum En.</String>
 359             <Real Name="Value">11.099999999999996</Real>
 360           </EnergyTerm>
 361           <EnergyTerm>
 362             <String Name="Name">Potential</String>
 363             <Real Name="Value">10.499999999999998</Real>
 364           </EnergyTerm>
 365           <EnergyTerm>
 366             <String Name="Name">Kinetic En.</String>
 367             <Real Name="Value">10.599999999999998</Real>
 368           </EnergyTerm>
 369           <EnergyTerm>
 370             <String Name="Name">Total Energy</String>
 371             <Real Name="Value">10.699999999999998</Real>
 372           </EnergyTerm>
 373           <EnergyTerm>
 374             <String Name="Name">Conserved En.</String>
 375             <Real Name="Value">12.999999999999989</Real>
 376           </EnergyTerm>
 377           <EnergyTerm>
 378             <String Name="Name">Temperature</String>
 379             <Real Name="Value">10.799999999999997</Real>
 380           </EnergyTerm>
 381           <EnergyTerm>
 382             <String Name="Name">Pres. DC</String>
 383             <Real Name="Value">12.599999999999991</Real>
 384           </EnergyTerm>
 385           <EnergyTerm>
 386             <String Name="Name">Pressure</String>
 387             <Real Name="Value">10.899999999999997</Real>
 388           </EnergyTerm>
 389           <EnergyTerm>
 390             <String Name="Name">dVremain/dl</String>
 391             <Real Name="Value">12.399999999999991</Real>
 392           </EnergyTerm>
 393           <EnergyTerm>
 394             <String Name="Name">dEkin/dl</String>
 395             <Real Name="Value">12.299999999999992</Real>
 396           </EnergyTerm>
 397           <EnergyTerm>
 398             <String Name="Name">dVcoul/dl</String>
 399             <Real Name="Value">11.899999999999993</Real>
 400           </EnergyTerm>
 401           <EnergyTerm>
 402             <String Name="Name">dVvdw/dl</String>
 403             <Real Name="Value">11.999999999999993</Real>
 404           </EnergyTerm>
 405           <EnergyTerm>
 406             <String Name="Name">dVbonded/dl</String>
 407             <Real Name="Value">12.099999999999993</Real>
 408           </EnergyTerm>
 409           <EnergyTerm>
 410             <String Name="Name">dVrestraint/dl</String>
 411             <Real Name="Value">12.199999999999992</Real>
 412           </EnergyTerm>
 413           <EnergyTerm>
 414             <String Name="Name">Constr. rmsd</String>
 415             <Real Name="Value">0</Real>
 416           </EnergyTerm>
 417           <EnergyTerm>
 418             <String Name="Name">Vir-XX</String>
 419             <Real Name="Value">22.600000000000072</Real>
 420           </EnergyTerm>
 421           <EnergyTerm>
 422             <String Name="Name">Vir-XY</String>
 423             <Real Name="Value">22.700000000000074</Real>
 424           </EnergyTerm>
 425           <EnergyTerm>
 426             <String Name="Name">Vir-XZ</String>
 427             <Real Name="Value">22.800000000000075</Real>
 428           </EnergyTerm>
 429           <EnergyTerm>
 430             <String Name="Name">Vir-YX</String>
 431             <Real Name="Value">22.900000000000077</Real>
 432           </EnergyTerm>
 433           <EnergyTerm>
 434             <String Name="Name">Vir-YY</String>
 435             <Real Name="Value">23.000000000000078</Real>
 436           </EnergyTerm>
 437           <EnergyTerm>
 438             <String Name="Name">Vir-YZ</String>
 439             <Real Name="Value">23.10000000000008</Real>
 440           </EnergyTerm>
 441           <EnergyTerm>
 442             <String Name="Name">Vir-ZX</String>
 443             <Real Name="Value">23.200000000000081</Real>
 444           </EnergyTerm>
 445           <EnergyTerm>
 446             <String Name="Name">Vir-ZY</String>
 447             <Real Name="Value">23.300000000000082</Real>
 448           </EnergyTerm>
 449           <EnergyTerm>
 450             <String Name="Name">Vir-ZZ</String>
 451             <Real Name="Value">23.400000000000084</Real>
 452           </EnergyTerm>
 453           <EnergyTerm>
 454             <String Name="Name">Pres-XX</String>
 455             <Real Name="Value">23.500000000000085</Real>
 456           </EnergyTerm>
 457           <EnergyTerm>
 458             <String Name="Name">Pres-XY</String>
 459             <Real Name="Value">23.600000000000087</Real>
 460           </EnergyTerm>
 461           <EnergyTerm>
 462             <String Name="Name">Pres-XZ</String>
 463             <Real Name="Value">23.700000000000088</Real>
 464           </EnergyTerm>
 465           <EnergyTerm>
 466             <String Name="Name">Pres-YX</String>
 467             <Real Name="Value">23.80000000000009</Real>
 468           </EnergyTerm>
 469           <EnergyTerm>
 470             <String Name="Name">Pres-YY</String>
 471             <Real Name="Value">23.900000000000091</Real>
 472           </EnergyTerm>
 473           <EnergyTerm>
 474             <String Name="Name">Pres-YZ</String>
 475             <Real Name="Value">24.000000000000092</Real>
 476           </EnergyTerm>
 477           <EnergyTerm>
 478             <String Name="Name">Pres-ZX</String>
 479             <Real Name="Value">24.100000000000094</Real>
 480           </EnergyTerm>
 481           <EnergyTerm>
 482             <String Name="Name">Pres-ZY</String>
 483             <Real Name="Value">24.200000000000095</Real>
 484           </EnergyTerm>
 485           <EnergyTerm>
 486             <String Name="Name">Pres-ZZ</String>
 487             <Real Name="Value">24.300000000000097</Real>
 488           </EnergyTerm>
 489           <EnergyTerm>
 490             <String Name="Name">#Surf*SurfTen</String>
 491             <Real Name="Value">12.420000000000204</Real>
 492           </EnergyTerm>
 493           <EnergyTerm>
 494             <String Name="Name">Mu-X</String>
 495             <Real Name="Value">24.400000000000098</Real>
 496           </EnergyTerm>
 497           <EnergyTerm>
 498             <String Name="Name">Mu-Y</String>
 499             <Real Name="Value">24.500000000000099</Real>
 500           </EnergyTerm>
 501           <EnergyTerm>
 502             <String Name="Name">Mu-Z</String>
 503             <Real Name="Value">24.600000000000101</Real>
 504           </EnergyTerm>
 505           <EnergyTerm>
 506             <String Name="Name">2CosZ*Vel-X</String>
 507             <Real Name="Value">18.90000000000002</Real>
 508           </EnergyTerm>
 509           <EnergyTerm>
 510             <String Name="Name">1/Viscosity</String>
 511             <Real Name="Value">45729160.574543945</Real>
 512           </EnergyTerm>
 513           <EnergyTerm>
 514             <String Name="Name">Coul-SR:Protein-Protein</String>
 515             <Real Name="Value">13.099999999999989</Real>
 516           </EnergyTerm>
 517           <EnergyTerm>
 518             <String Name="Name">LJ-SR:Protein-Protein</String>
 519             <Real Name="Value">13.199999999999989</Real>
 520           </EnergyTerm>
 521           <EnergyTerm>
 522             <String Name="Name">Coul-14:Protein-Protein</String>
 523             <Real Name="Value">13.399999999999988</Real>
 524           </EnergyTerm>
 525           <EnergyTerm>
 526             <String Name="Name">LJ-14:Protein-Protein</String>
 527             <Real Name="Value">13.499999999999988</Real>
 528           </EnergyTerm>
 529           <EnergyTerm>
 530             <String Name="Name">Coul-SR:Protein-Water</String>
 531             <Real Name="Value">13.599999999999987</Real>
 532           </EnergyTerm>
 533           <EnergyTerm>
 534             <String Name="Name">LJ-SR:Protein-Water</String>
 535             <Real Name="Value">13.699999999999987</Real>
 536           </EnergyTerm>
 537           <EnergyTerm>
 538             <String Name="Name">Coul-14:Protein-Water</String>
 539             <Real Name="Value">13.899999999999986</Real>
 540           </EnergyTerm>
 541           <EnergyTerm>
 542             <String Name="Name">LJ-14:Protein-Water</String>
 543             <Real Name="Value">13.999999999999986</Real>
 544           </EnergyTerm>
 545           <EnergyTerm>
 546             <String Name="Name">Coul-SR:Protein-Lipid</String>
 547             <Real Name="Value">14.099999999999985</Real>
 548           </EnergyTerm>
 549           <EnergyTerm>
 550             <String Name="Name">LJ-SR:Protein-Lipid</String>
 551             <Real Name="Value">14.199999999999985</Real>
 552           </EnergyTerm>
 553           <EnergyTerm>
 554             <String Name="Name">Coul-14:Protein-Lipid</String>
 555             <Real Name="Value">14.399999999999984</Real>
 556           </EnergyTerm>
 557           <EnergyTerm>
 558             <String Name="Name">LJ-14:Protein-Lipid</String>
 559             <Real Name="Value">14.499999999999984</Real>
 560           </EnergyTerm>
 561           <EnergyTerm>
 562             <String Name="Name">Coul-SR:Water-Water</String>
 563             <Real Name="Value">15.099999999999982</Real>
 564           </EnergyTerm>
 565           <EnergyTerm>
 566             <String Name="Name">LJ-SR:Water-Water</String>
 567             <Real Name="Value">15.199999999999982</Real>
 568           </EnergyTerm>
 569           <EnergyTerm>
 570             <String Name="Name">Coul-14:Water-Water</String>
 571             <Real Name="Value">15.399999999999981</Real>
 572           </EnergyTerm>
 573           <EnergyTerm>
 574             <String Name="Name">LJ-14:Water-Water</String>
 575             <Real Name="Value">15.49999999999998</Real>
 576           </EnergyTerm>
 577           <EnergyTerm>
 578             <String Name="Name">Coul-SR:Water-Lipid</String>
 579             <Real Name="Value">15.59999999999998</Real>
 580           </EnergyTerm>
 581           <EnergyTerm>
 582             <String Name="Name">LJ-SR:Water-Lipid</String>
 583             <Real Name="Value">15.69999999999998</Real>
 584           </EnergyTerm>
 585           <EnergyTerm>
 586             <String Name="Name">Coul-14:Water-Lipid</String>
 587             <Real Name="Value">15.899999999999979</Real>
 588           </EnergyTerm>
 589           <EnergyTerm>
 590             <String Name="Name">LJ-14:Water-Lipid</String>
 591             <Real Name="Value">15.999999999999979</Real>
 592           </EnergyTerm>
 593           <EnergyTerm>
 594             <String Name="Name">Coul-SR:Lipid-Lipid</String>
 595             <Real Name="Value">17.099999999999994</Real>
 596           </EnergyTerm>
 597           <EnergyTerm>
 598             <String Name="Name">LJ-SR:Lipid-Lipid</String>
 599             <Real Name="Value">17.199999999999996</Real>
 600           </EnergyTerm>
 601           <EnergyTerm>
 602             <String Name="Name">Coul-14:Lipid-Lipid</String>
 603             <Real Name="Value">17.399999999999999</Real>
 604           </EnergyTerm>
 605           <EnergyTerm>
 606             <String Name="Name">LJ-14:Lipid-Lipid</String>
 607             <Real Name="Value">17.5</Real>
 608           </EnergyTerm>
 609           <EnergyTerm>
 610             <String Name="Name">T-Protein</String>
 611             <Real Name="Value">17.600000000000001</Real>
 612           </EnergyTerm>
 613           <EnergyTerm>
 614             <String Name="Name">T-Water</String>
 615             <Real Name="Value">17.800000000000004</Real>
 616           </EnergyTerm>
 617           <EnergyTerm>
 618             <String Name="Name">T-Lipid</String>
 619             <Real Name="Value">18.000000000000007</Real>
 620           </EnergyTerm>
 621           <EnergyTerm>
 622             <String Name="Name">Lamb-Protein</String>
 623             <Real Name="Value">17.700000000000003</Real>
 624           </EnergyTerm>
 625           <EnergyTerm>
 626             <String Name="Name">Lamb-Water</String>
 627             <Real Name="Value">17.900000000000006</Real>
 628           </EnergyTerm>
 629           <EnergyTerm>
 630             <String Name="Name">Lamb-Lipid</String>
 631             <Real Name="Value">18.100000000000009</Real>
 632           </EnergyTerm>
 633         </Sequence>
 634       </Frame>
 635     </Sequence>
 636   </File>
 637   <Int Name="Number of Energy Terms">77</Int>
 638   <String Name="log">Current ref_t for group Water:     25.7
 639 Current ref_t for group Lipid:     25.8
 640
 641    Energies (kJ/mol)
 642           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 643     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 644    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
 645     1.13000e+01    1.14000e+01    1.29000e+01    1.11000e+01    1.05000e+01
 646     Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
 647     1.06000e+01    1.07000e+01    1.30000e+01    1.08000e+01    1.26000e+01
 648  Pressure (bar)    dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl
 649     1.09000e+01    1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01
 650     dVbonded/dl dVrestraint/dl   Constr. rmsd
 651     1.21000e+01    1.22000e+01    0.00000e+00
 652
 653 Current ref_t for group Water:     25.7
 654 Current ref_t for group Lipid:     25.8
 655
 656         &lt;======  ###############  ==&gt;
 657         &lt;====  A V E R A G E S  ====&gt;
 658         &lt;==  ###############  ======&gt;
 659
 660         Statistics over 1 steps using 1 frames
 661
 662    Energies (kJ/mol)
 663           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
 664     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
 665    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
 666     1.13000e+01    1.14000e+01    1.29000e+01    1.11000e+01    1.05000e+01
 667     Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
 668     1.06000e+01    1.07000e+01    1.30000e+01    1.08000e+01    1.26000e+01
 669  Pressure (bar)    dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl
 670     1.09000e+01    1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01
 671     dVbonded/dl dVrestraint/dl   Constr. rmsd
 672     1.21000e+01    1.22000e+01    0.00000e+00
 673
 674    Total Virial (kJ/mol)
 675     2.26000e+01    2.27000e+01    2.28000e+01
 676     2.29000e+01    2.30000e+01    2.31000e+01
 677     2.32000e+01    2.33000e+01    2.34000e+01
 678
 679    Pressure (bar)
 680     2.35000e+01    2.36000e+01    2.37000e+01
 681     2.38000e+01    2.39000e+01    2.40000e+01
 682     2.41000e+01    2.42000e+01    2.43000e+01
 683
 684    Total Dipole (D)
 685     2.44000e+01    2.45000e+01    2.46000e+01
 686
 687   Epot (kJ/mol)        Coul-SR          LJ-SR        Coul-14          LJ-14
 688 Protein-Protein    1.31000e+01    1.32000e+01    1.34000e+01    1.35000e+01
 689   Protein-Water    1.36000e+01    1.37000e+01    1.39000e+01    1.40000e+01
 690   Protein-Lipid    1.41000e+01    1.42000e+01    1.44000e+01    1.45000e+01
 691     Water-Water    1.51000e+01    1.52000e+01    1.54000e+01    1.55000e+01
 692     Water-Lipid    1.56000e+01    1.57000e+01    1.59000e+01    1.60000e+01
 693     Lipid-Lipid    1.71000e+01    1.72000e+01    1.74000e+01    1.75000e+01
 694
 695       T-Protein        T-Water        T-Lipid
 696     1.76000e+01    1.78000e+01    1.80000e+01
 697
 698 </String>
 699 </ReferenceData>