src/gromacs/mdlib/tests/refdata/WithParameters_EnergyOutputTest_CheckOutput_4.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">91</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">Temperature</String>
  57         <String Name="Units">K</String>
  58       </EnergyTerm>
  59       <EnergyTerm>
  60         <String Name="Name">Pres. DC</String>
  61         <String Name="Units">bar</String>
  62       </EnergyTerm>
  63       <EnergyTerm>
  64         <String Name="Name">Pressure</String>
  65         <String Name="Units">bar</String>
  66       </EnergyTerm>
  67       <EnergyTerm>
  68         <String Name="Name">dVremain/dl</String>
  69         <String Name="Units">kJ/mol</String>
  70       </EnergyTerm>
  71       <EnergyTerm>
  72         <String Name="Name">dEkin/dl</String>
  73         <String Name="Units">kJ/mol</String>
  74       </EnergyTerm>
  75       <EnergyTerm>
  76         <String Name="Name">dVcoul/dl</String>
  77         <String Name="Units">kJ/mol</String>
  78       </EnergyTerm>
  79       <EnergyTerm>
  80         <String Name="Name">dVvdw/dl</String>
  81         <String Name="Units">kJ/mol</String>
  82       </EnergyTerm>
  83       <EnergyTerm>
  84         <String Name="Name">dVbonded/dl</String>
  85         <String Name="Units">kJ/mol</String>
  86       </EnergyTerm>
  87       <EnergyTerm>
  88         <String Name="Name">dVrestraint/dl</String>
  89         <String Name="Units">kJ/mol</String>
  90       </EnergyTerm>
  91       <EnergyTerm>
  92         <String Name="Name">Constr. rmsd</String>
  93         <String Name="Units"></String>
  94       </EnergyTerm>
  95       <EnergyTerm>
  96         <String Name="Name">ShakeVir-XX</String>
  97         <String Name="Units">kJ/mol</String>
  98       </EnergyTerm>
  99       <EnergyTerm>
 100         <String Name="Name">ShakeVir-XY</String>
 101         <String Name="Units">kJ/mol</String>
 102       </EnergyTerm>
 103       <EnergyTerm>
 104         <String Name="Name">ShakeVir-XZ</String>
 105         <String Name="Units">kJ/mol</String>
 106       </EnergyTerm>
 107       <EnergyTerm>
 108         <String Name="Name">ShakeVir-YX</String>
 109         <String Name="Units">kJ/mol</String>
 110       </EnergyTerm>
 111       <EnergyTerm>
 112         <String Name="Name">ShakeVir-YY</String>
 113         <String Name="Units">kJ/mol</String>
 114       </EnergyTerm>
 115       <EnergyTerm>
 116         <String Name="Name">ShakeVir-YZ</String>
 117         <String Name="Units">kJ/mol</String>
 118       </EnergyTerm>
 119       <EnergyTerm>
 120         <String Name="Name">ShakeVir-ZX</String>
 121         <String Name="Units">kJ/mol</String>
 122       </EnergyTerm>
 123       <EnergyTerm>
 124         <String Name="Name">ShakeVir-ZY</String>
 125         <String Name="Units">kJ/mol</String>
 126       </EnergyTerm>
 127       <EnergyTerm>
 128         <String Name="Name">ShakeVir-ZZ</String>
 129         <String Name="Units">kJ/mol</String>
 130       </EnergyTerm>
 131       <EnergyTerm>
 132         <String Name="Name">ForceVir-XX</String>
 133         <String Name="Units">kJ/mol</String>
 134       </EnergyTerm>
 135       <EnergyTerm>
 136         <String Name="Name">ForceVir-XY</String>
 137         <String Name="Units">kJ/mol</String>
 138       </EnergyTerm>
 139       <EnergyTerm>
 140         <String Name="Name">ForceVir-XZ</String>
 141         <String Name="Units">kJ/mol</String>
 142       </EnergyTerm>
 143       <EnergyTerm>
 144         <String Name="Name">ForceVir-YX</String>
 145         <String Name="Units">kJ/mol</String>
 146       </EnergyTerm>
 147       <EnergyTerm>
 148         <String Name="Name">ForceVir-YY</String>
 149         <String Name="Units">kJ/mol</String>
 150       </EnergyTerm>
 151       <EnergyTerm>
 152         <String Name="Name">ForceVir-YZ</String>
 153         <String Name="Units">kJ/mol</String>
 154       </EnergyTerm>
 155       <EnergyTerm>
 156         <String Name="Name">ForceVir-ZX</String>
 157         <String Name="Units">kJ/mol</String>
 158       </EnergyTerm>
 159       <EnergyTerm>
 160         <String Name="Name">ForceVir-ZY</String>
 161         <String Name="Units">kJ/mol</String>
 162       </EnergyTerm>
 163       <EnergyTerm>
 164         <String Name="Name">ForceVir-ZZ</String>
 165         <String Name="Units">kJ/mol</String>
 166       </EnergyTerm>
 167       <EnergyTerm>
 168         <String Name="Name">Vir-XX</String>
 169         <String Name="Units">kJ/mol</String>
 170       </EnergyTerm>
 171       <EnergyTerm>
 172         <String Name="Name">Vir-XY</String>
 173         <String Name="Units">kJ/mol</String>
 174       </EnergyTerm>
 175       <EnergyTerm>
 176         <String Name="Name">Vir-XZ</String>
 177         <String Name="Units">kJ/mol</String>
 178       </EnergyTerm>
 179       <EnergyTerm>
 180         <String Name="Name">Vir-YX</String>
 181         <String Name="Units">kJ/mol</String>
 182       </EnergyTerm>
 183       <EnergyTerm>
 184         <String Name="Name">Vir-YY</String>
 185         <String Name="Units">kJ/mol</String>
 186       </EnergyTerm>
 187       <EnergyTerm>
 188         <String Name="Name">Vir-YZ</String>
 189         <String Name="Units">kJ/mol</String>
 190       </EnergyTerm>
 191       <EnergyTerm>
 192         <String Name="Name">Vir-ZX</String>
 193         <String Name="Units">kJ/mol</String>
 194       </EnergyTerm>
 195       <EnergyTerm>
 196         <String Name="Name">Vir-ZY</String>
 197         <String Name="Units">kJ/mol</String>
 198       </EnergyTerm>
 199       <EnergyTerm>
 200         <String Name="Name">Vir-ZZ</String>
 201         <String Name="Units">kJ/mol</String>
 202       </EnergyTerm>
 203       <EnergyTerm>
 204         <String Name="Name">Pres-XX</String>
 205         <String Name="Units">bar</String>
 206       </EnergyTerm>
 207       <EnergyTerm>
 208         <String Name="Name">Pres-XY</String>
 209         <String Name="Units">bar</String>
 210       </EnergyTerm>
 211       <EnergyTerm>
 212         <String Name="Name">Pres-XZ</String>
 213         <String Name="Units">bar</String>
 214       </EnergyTerm>
 215       <EnergyTerm>
 216         <String Name="Name">Pres-YX</String>
 217         <String Name="Units">bar</String>
 218       </EnergyTerm>
 219       <EnergyTerm>
 220         <String Name="Name">Pres-YY</String>
 221         <String Name="Units">bar</String>
 222       </EnergyTerm>
 223       <EnergyTerm>
 224         <String Name="Name">Pres-YZ</String>
 225         <String Name="Units">bar</String>
 226       </EnergyTerm>
 227       <EnergyTerm>
 228         <String Name="Name">Pres-ZX</String>
 229         <String Name="Units">bar</String>
 230       </EnergyTerm>
 231       <EnergyTerm>
 232         <String Name="Name">Pres-ZY</String>
 233         <String Name="Units">bar</String>
 234       </EnergyTerm>
 235       <EnergyTerm>
 236         <String Name="Name">Pres-ZZ</String>
 237         <String Name="Units">bar</String>
 238       </EnergyTerm>
 239       <EnergyTerm>
 240         <String Name="Name">#Surf*SurfTen</String>
 241         <String Name="Units">bar nm</String>
 242       </EnergyTerm>
 243       <EnergyTerm>
 244         <String Name="Name">Mu-X</String>
 245         <String Name="Units">D</String>
 246       </EnergyTerm>
 247       <EnergyTerm>
 248         <String Name="Name">Mu-Y</String>
 249         <String Name="Units">D</String>
 250       </EnergyTerm>
 251       <EnergyTerm>
 252         <String Name="Name">Mu-Z</String>
 253         <String Name="Units">D</String>
 254       </EnergyTerm>
 255       <EnergyTerm>
 256         <String Name="Name">2CosZ*Vel-X</String>
 257         <String Name="Units">nm/ps</String>
 258       </EnergyTerm>
 259       <EnergyTerm>
 260         <String Name="Name">1/Viscosity</String>
 261         <String Name="Units">m s/kg</String>
 262       </EnergyTerm>
 263       <EnergyTerm>
 264         <String Name="Name">Coul-SR:Protein-Protein</String>
 265         <String Name="Units">kJ/mol</String>
 266       </EnergyTerm>
 267       <EnergyTerm>
 268         <String Name="Name">LJ-SR:Protein-Protein</String>
 269         <String Name="Units">kJ/mol</String>
 270       </EnergyTerm>
 271       <EnergyTerm>
 272         <String Name="Name">Coul-14:Protein-Protein</String>
 273         <String Name="Units">kJ/mol</String>
 274       </EnergyTerm>
 275       <EnergyTerm>
 276         <String Name="Name">LJ-14:Protein-Protein</String>
 277         <String Name="Units">kJ/mol</String>
 278       </EnergyTerm>
 279       <EnergyTerm>
 280         <String Name="Name">Coul-SR:Protein-Water</String>
 281         <String Name="Units">kJ/mol</String>
 282       </EnergyTerm>
 283       <EnergyTerm>
 284         <String Name="Name">LJ-SR:Protein-Water</String>
 285         <String Name="Units">kJ/mol</String>
 286       </EnergyTerm>
 287       <EnergyTerm>
 288         <String Name="Name">Coul-14:Protein-Water</String>
 289         <String Name="Units">kJ/mol</String>
 290       </EnergyTerm>
 291       <EnergyTerm>
 292         <String Name="Name">LJ-14:Protein-Water</String>
 293         <String Name="Units">kJ/mol</String>
 294       </EnergyTerm>
 295       <EnergyTerm>
 296         <String Name="Name">Coul-SR:Protein-Lipid</String>
 297         <String Name="Units">kJ/mol</String>
 298       </EnergyTerm>
 299       <EnergyTerm>
 300         <String Name="Name">LJ-SR:Protein-Lipid</String>
 301         <String Name="Units">kJ/mol</String>
 302       </EnergyTerm>
 303       <EnergyTerm>
 304         <String Name="Name">Coul-14:Protein-Lipid</String>
 305         <String Name="Units">kJ/mol</String>
 306       </EnergyTerm>
 307       <EnergyTerm>
 308         <String Name="Name">LJ-14:Protein-Lipid</String>
 309         <String Name="Units">kJ/mol</String>
 310       </EnergyTerm>
 311       <EnergyTerm>
 312         <String Name="Name">Coul-SR:Water-Water</String>
 313         <String Name="Units">kJ/mol</String>
 314       </EnergyTerm>
 315       <EnergyTerm>
 316         <String Name="Name">LJ-SR:Water-Water</String>
 317         <String Name="Units">kJ/mol</String>
 318       </EnergyTerm>
 319       <EnergyTerm>
 320         <String Name="Name">Coul-14:Water-Water</String>
 321         <String Name="Units">kJ/mol</String>
 322       </EnergyTerm>
 323       <EnergyTerm>
 324         <String Name="Name">LJ-14:Water-Water</String>
 325         <String Name="Units">kJ/mol</String>
 326       </EnergyTerm>
 327       <EnergyTerm>
 328         <String Name="Name">Coul-SR:Water-Lipid</String>
 329         <String Name="Units">kJ/mol</String>
 330       </EnergyTerm>
 331       <EnergyTerm>
 332         <String Name="Name">LJ-SR:Water-Lipid</String>
 333         <String Name="Units">kJ/mol</String>
 334       </EnergyTerm>
 335       <EnergyTerm>
 336         <String Name="Name">Coul-14:Water-Lipid</String>
 337         <String Name="Units">kJ/mol</String>
 338       </EnergyTerm>
 339       <EnergyTerm>
 340         <String Name="Name">LJ-14:Water-Lipid</String>
 341         <String Name="Units">kJ/mol</String>
 342       </EnergyTerm>
 343       <EnergyTerm>
 344         <String Name="Name">Coul-SR:Lipid-Lipid</String>
 345         <String Name="Units">kJ/mol</String>
 346       </EnergyTerm>
 347       <EnergyTerm>
 348         <String Name="Name">LJ-SR:Lipid-Lipid</String>
 349         <String Name="Units">kJ/mol</String>
 350       </EnergyTerm>
 351       <EnergyTerm>
 352         <String Name="Name">Coul-14:Lipid-Lipid</String>
 353         <String Name="Units">kJ/mol</String>
 354       </EnergyTerm>
 355       <EnergyTerm>
 356         <String Name="Name">LJ-14:Lipid-Lipid</String>
 357         <String Name="Units">kJ/mol</String>
 358       </EnergyTerm>
 359       <EnergyTerm>
 360         <String Name="Name">T-Protein</String>
 361         <String Name="Units">K</String>
 362       </EnergyTerm>
 363       <EnergyTerm>
 364         <String Name="Name">T-Water</String>
 365         <String Name="Units">K</String>
 366       </EnergyTerm>
 367       <EnergyTerm>
 368         <String Name="Name">T-Lipid</String>
 369         <String Name="Units">K</String>
 370       </EnergyTerm>
 371     </Sequence>
 372     <Sequence Name="Frames">
 373       <Int Name="Length">10</Int>
 374       <Frame>
 375         <Real Name="Time">10.1</Real>
 376         <Real Name="Timestep">0.001</Real>
 377         <String Name="Step">0</String>
 378         <String Name="NumSteps">0</String>
 379         <Sequence Name="EnergyTerms">
 380           <Int Name="Length">91</Int>
 381           <EnergyTerm>
 382             <String Name="Name">LJ-14</String>
 383             <Real Name="Value">11.499999999999995</Real>
 384           </EnergyTerm>
 385           <EnergyTerm>
 386             <String Name="Name">Coulomb-14</String>
 387             <Real Name="Value">11.599999999999994</Real>
 388           </EnergyTerm>
 389           <EnergyTerm>
 390             <String Name="Name">LJ (SR)</String>
 391             <Real Name="Value">10.299999999999999</Real>
 392           </EnergyTerm>
 393           <EnergyTerm>
 394             <String Name="Name">Disper. corr.</String>
 395             <Real Name="Value">12.499999999999991</Real>
 396           </EnergyTerm>
 397           <EnergyTerm>
 398             <String Name="Name">Coulomb (SR)</String>
 399             <Real Name="Value">10.399999999999999</Real>
 400           </EnergyTerm>
 401           <EnergyTerm>
 402             <String Name="Name">Coul. recip.</String>
 403             <Real Name="Value">11.299999999999995</Real>
 404           </EnergyTerm>
 405           <EnergyTerm>
 406             <String Name="Name">LJ recip.</String>
 407             <Real Name="Value">11.399999999999995</Real>
 408           </EnergyTerm>
 409           <EnergyTerm>
 410             <String Name="Name">COM Pull En.</String>
 411             <Real Name="Value">12.89999999999999</Real>
 412           </EnergyTerm>
 413           <EnergyTerm>
 414             <String Name="Name">Quantum En.</String>
 415             <Real Name="Value">11.099999999999996</Real>
 416           </EnergyTerm>
 417           <EnergyTerm>
 418             <String Name="Name">Potential</String>
 419             <Real Name="Value">10.499999999999998</Real>
 420           </EnergyTerm>
 421           <EnergyTerm>
 422             <String Name="Name">Kinetic En.</String>
 423             <Real Name="Value">10.599999999999998</Real>
 424           </EnergyTerm>
 425           <EnergyTerm>
 426             <String Name="Name">Total Energy</String>
 427             <Real Name="Value">10.699999999999998</Real>
 428           </EnergyTerm>
 429           <EnergyTerm>
 430             <String Name="Name">Temperature</String>
 431             <Real Name="Value">10.799999999999997</Real>
 432           </EnergyTerm>
 433           <EnergyTerm>
 434             <String Name="Name">Pres. DC</String>
 435             <Real Name="Value">12.599999999999991</Real>
 436           </EnergyTerm>
 437           <EnergyTerm>
 438             <String Name="Name">Pressure</String>
 439             <Real Name="Value">10.899999999999997</Real>
 440           </EnergyTerm>
 441           <EnergyTerm>
 442             <String Name="Name">dVremain/dl</String>
 443             <Real Name="Value">12.399999999999991</Real>
 444           </EnergyTerm>
 445           <EnergyTerm>
 446             <String Name="Name">dEkin/dl</String>
 447             <Real Name="Value">12.299999999999992</Real>
 448           </EnergyTerm>
 449           <EnergyTerm>
 450             <String Name="Name">dVcoul/dl</String>
 451             <Real Name="Value">11.899999999999993</Real>
 452           </EnergyTerm>
 453           <EnergyTerm>
 454             <String Name="Name">dVvdw/dl</String>
 455             <Real Name="Value">11.999999999999993</Real>
 456           </EnergyTerm>
 457           <EnergyTerm>
 458             <String Name="Name">dVbonded/dl</String>
 459             <Real Name="Value">12.099999999999993</Real>
 460           </EnergyTerm>
 461           <EnergyTerm>
 462             <String Name="Name">dVrestraint/dl</String>
 463             <Real Name="Value">12.199999999999992</Real>
 464           </EnergyTerm>
 465           <EnergyTerm>
 466             <String Name="Name">Constr. rmsd</String>
 467             <Real Name="Value">0</Real>
 468           </EnergyTerm>
 469           <EnergyTerm>
 470             <String Name="Name">ShakeVir-XX</String>
 471             <Real Name="Value">20.800000000000047</Real>
 472           </EnergyTerm>
 473           <EnergyTerm>
 474             <String Name="Name">ShakeVir-XY</String>
 475             <Real Name="Value">20.900000000000048</Real>
 476           </EnergyTerm>
 477           <EnergyTerm>
 478             <String Name="Name">ShakeVir-XZ</String>
 479             <Real Name="Value">21.00000000000005</Real>
 480           </EnergyTerm>
 481           <EnergyTerm>
 482             <String Name="Name">ShakeVir-YX</String>
 483             <Real Name="Value">21.100000000000051</Real>
 484           </EnergyTerm>
 485           <EnergyTerm>
 486             <String Name="Name">ShakeVir-YY</String>
 487             <Real Name="Value">21.200000000000053</Real>
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3699             <Real Name="Value">155.19999999999547</Real>
3700           </EnergyTerm>
3701           <EnergyTerm>
3702             <String Name="Name">Coul-SR:Lipid-Lipid</String>
3703             <Real Name="Value">156.29999999999541</Real>
3704           </EnergyTerm>
3705           <EnergyTerm>
3706             <String Name="Name">LJ-SR:Lipid-Lipid</String>
3707             <Real Name="Value">156.3999999999954</Real>
3708           </EnergyTerm>
3709           <EnergyTerm>
3710             <String Name="Name">Coul-14:Lipid-Lipid</String>
3711             <Real Name="Value">156.59999999999539</Real>
3712           </EnergyTerm>
3713           <EnergyTerm>
3714             <String Name="Name">LJ-14:Lipid-Lipid</String>
3715             <Real Name="Value">156.69999999999538</Real>
3716           </EnergyTerm>
3717           <EnergyTerm>
3718             <String Name="Name">T-Protein</String>
3719             <Real Name="Value">156.79999999999538</Real>
3720           </EnergyTerm>
3721           <EnergyTerm>
3722             <String Name="Name">T-Water</String>
3723             <Real Name="Value">156.99999999999537</Real>
3724           </EnergyTerm>
3725           <EnergyTerm>
3726             <String Name="Name">T-Lipid</String>
3727             <Real Name="Value">157.19999999999536</Real>
3728           </EnergyTerm>
3729         </Sequence>
3730       </Frame>
3731       <Frame>
3732         <Real Name="Time">166.69999999999482</Real>
3733         <Real Name="Timestep">0.001</Real>
3734         <String Name="Step">900</String>
3735         <String Name="NumSteps">0</String>
3736         <Sequence Name="EnergyTerms">
3737           <Int Name="Length">91</Int>
3738           <EnergyTerm>
3739             <String Name="Name">LJ-14</String>
3740             <Real Name="Value">168.09999999999474</Real>
3741           </EnergyTerm>
3742           <EnergyTerm>
3743             <String Name="Name">Coulomb-14</String>
3744             <Real Name="Value">168.19999999999473</Real>
3745           </EnergyTerm>
3746           <EnergyTerm>
3747             <String Name="Name">LJ (SR)</String>
3748             <Real Name="Value">166.8999999999948</Real>
3749           </EnergyTerm>
3750           <EnergyTerm>
3751             <String Name="Name">Disper. corr.</String>
3752             <Real Name="Value">169.09999999999468</Real>
3753           </EnergyTerm>
3754           <EnergyTerm>
3755             <String Name="Name">Coulomb (SR)</String>
3756             <Real Name="Value">166.9999999999948</Real>
3757           </EnergyTerm>
3758           <EnergyTerm>
3759             <String Name="Name">Coul. recip.</String>
3760             <Real Name="Value">167.89999999999475</Real>
3761           </EnergyTerm>
3762           <EnergyTerm>
3763             <String Name="Name">LJ recip.</String>
3764             <Real Name="Value">167.99999999999474</Real>
3765           </EnergyTerm>
3766           <EnergyTerm>
3767             <String Name="Name">COM Pull En.</String>
3768             <Real Name="Value">169.49999999999466</Real>
3769           </EnergyTerm>
3770           <EnergyTerm>
3771             <String Name="Name">Quantum En.</String>
3772             <Real Name="Value">167.69999999999476</Real>
3773           </EnergyTerm>
3774           <EnergyTerm>
3775             <String Name="Name">Potential</String>
3776             <Real Name="Value">167.09999999999479</Real>
3777           </EnergyTerm>
3778           <EnergyTerm>
3779             <String Name="Name">Kinetic En.</String>
3780             <Real Name="Value">167.19999999999479</Real>
3781           </EnergyTerm>
3782           <EnergyTerm>
3783             <String Name="Name">Total Energy</String>
3784             <Real Name="Value">167.29999999999478</Real>
3785           </EnergyTerm>
3786           <EnergyTerm>
3787             <String Name="Name">Temperature</String>
3788             <Real Name="Value">167.39999999999478</Real>
3789           </EnergyTerm>
3790           <EnergyTerm>
3791             <String Name="Name">Pres. DC</String>
3792             <Real Name="Value">169.19999999999467</Real>
3793           </EnergyTerm>
3794           <EnergyTerm>
3795             <String Name="Name">Pressure</String>
3796             <Real Name="Value">167.49999999999477</Real>
3797           </EnergyTerm>
3798           <EnergyTerm>
3799             <String Name="Name">dVremain/dl</String>
3800             <Real Name="Value">168.99999999999469</Real>
3801           </EnergyTerm>
3802           <EnergyTerm>
3803             <String Name="Name">dEkin/dl</String>
3804             <Real Name="Value">168.89999999999469</Real>
3805           </EnergyTerm>
3806           <EnergyTerm>
3807             <String Name="Name">dVcoul/dl</String>
3808             <Real Name="Value">168.49999999999471</Real>
3809           </EnergyTerm>
3810           <EnergyTerm>
3811             <String Name="Name">dVvdw/dl</String>
3812             <Real Name="Value">168.59999999999471</Real>
3813           </EnergyTerm>
3814           <EnergyTerm>
3815             <String Name="Name">dVbonded/dl</String>
3816             <Real Name="Value">168.6999999999947</Real>
3817           </EnergyTerm>
3818           <EnergyTerm>
3819             <String Name="Name">dVrestraint/dl</String>
3820             <Real Name="Value">168.7999999999947</Real>
3821           </EnergyTerm>
3822           <EnergyTerm>
3823             <String Name="Name">Constr. rmsd</String>
3824             <Real Name="Value">0</Real>
3825           </EnergyTerm>
3826           <EnergyTerm>
3827             <String Name="Name">ShakeVir-XX</String>
3828             <Real Name="Value">177.39999999999421</Real>
3829           </EnergyTerm>
3830           <EnergyTerm>
3831             <String Name="Name">ShakeVir-XY</String>
3832             <Real Name="Value">177.4999999999942</Real>
3833           </EnergyTerm>
3834           <EnergyTerm>
3835             <String Name="Name">ShakeVir-XZ</String>
3836             <Real Name="Value">177.5999999999942</Real>
3837           </EnergyTerm>
3838           <EnergyTerm>
3839             <String Name="Name">ShakeVir-YX</String>
3840             <Real Name="Value">177.69999999999419</Real>
3841           </EnergyTerm>
3842           <EnergyTerm>
3843             <String Name="Name">ShakeVir-YY</String>
3844             <Real Name="Value">177.79999999999418</Real>
3845           </EnergyTerm>
3846           <EnergyTerm>
3847             <String Name="Name">ShakeVir-YZ</String>
3848             <Real Name="Value">177.89999999999418</Real>
3849           </EnergyTerm>
3850           <EnergyTerm>
3851             <String Name="Name">ShakeVir-ZX</String>
3852             <Real Name="Value">177.99999999999417</Real>
3853           </EnergyTerm>
3854           <EnergyTerm>
3855             <String Name="Name">ShakeVir-ZY</String>
3856             <Real Name="Value">178.09999999999417</Real>
3857           </EnergyTerm>
3858           <EnergyTerm>
3859             <String Name="Name">ShakeVir-ZZ</String>
3860             <Real Name="Value">178.19999999999416</Real>
3861           </EnergyTerm>
3862           <EnergyTerm>
3863             <String Name="Name">ForceVir-XX</String>
3864             <Real Name="Value">178.29999999999416</Real>
3865           </EnergyTerm>
3866           <EnergyTerm>
3867             <String Name="Name">ForceVir-XY</String>
3868             <Real Name="Value">178.39999999999415</Real>
3869           </EnergyTerm>
3870           <EnergyTerm>
3871             <String Name="Name">ForceVir-XZ</String>
3872             <Real Name="Value">178.49999999999415</Real>
3873           </EnergyTerm>
3874           <EnergyTerm>
3875             <String Name="Name">ForceVir-YX</String>
3876             <Real Name="Value">178.59999999999414</Real>
3877           </EnergyTerm>
3878           <EnergyTerm>
3879             <String Name="Name">ForceVir-YY</String>
3880             <Real Name="Value">178.69999999999413</Real>
3881           </EnergyTerm>
3882           <EnergyTerm>
3883             <String Name="Name">ForceVir-YZ</String>
3884             <Real Name="Value">178.79999999999413</Real>
3885           </EnergyTerm>
3886           <EnergyTerm>
3887             <String Name="Name">ForceVir-ZX</String>
3888             <Real Name="Value">178.89999999999412</Real>
3889           </EnergyTerm>
3890           <EnergyTerm>
3891             <String Name="Name">ForceVir-ZY</String>
3892             <Real Name="Value">178.99999999999412</Real>
3893           </EnergyTerm>
3894           <EnergyTerm>
3895             <String Name="Name">ForceVir-ZZ</String>
3896             <Real Name="Value">179.09999999999411</Real>
3897           </EnergyTerm>
3898           <EnergyTerm>
3899             <String Name="Name">Vir-XX</String>
3900             <Real Name="Value">179.19999999999411</Real>
3901           </EnergyTerm>
3902           <EnergyTerm>
3903             <String Name="Name">Vir-XY</String>
3904             <Real Name="Value">179.2999999999941</Real>
3905           </EnergyTerm>
3906           <EnergyTerm>
3907             <String Name="Name">Vir-XZ</String>
3908             <Real Name="Value">179.39999999999409</Real>
3909           </EnergyTerm>
3910           <EnergyTerm>
3911             <String Name="Name">Vir-YX</String>
3912             <Real Name="Value">179.49999999999409</Real>
3913           </EnergyTerm>
3914           <EnergyTerm>
3915             <String Name="Name">Vir-YY</String>
3916             <Real Name="Value">179.59999999999408</Real>
3917           </EnergyTerm>
3918           <EnergyTerm>
3919             <String Name="Name">Vir-YZ</String>
3920             <Real Name="Value">179.69999999999408</Real>
3921           </EnergyTerm>
3922           <EnergyTerm>
3923             <String Name="Name">Vir-ZX</String>
3924             <Real Name="Value">179.79999999999407</Real>
3925           </EnergyTerm>
3926           <EnergyTerm>
3927             <String Name="Name">Vir-ZY</String>
3928             <Real Name="Value">179.89999999999407</Real>
3929           </EnergyTerm>
3930           <EnergyTerm>
3931             <String Name="Name">Vir-ZZ</String>
3932             <Real Name="Value">179.99999999999406</Real>
3933           </EnergyTerm>
3934           <EnergyTerm>
3935             <String Name="Name">Pres-XX</String>
3936             <Real Name="Value">180.09999999999405</Real>
3937           </EnergyTerm>
3938           <EnergyTerm>
3939             <String Name="Name">Pres-XY</String>
3940             <Real Name="Value">180.19999999999405</Real>
3941           </EnergyTerm>
3942           <EnergyTerm>
3943             <String Name="Name">Pres-XZ</String>
3944             <Real Name="Value">180.29999999999404</Real>
3945           </EnergyTerm>
3946           <EnergyTerm>
3947             <String Name="Name">Pres-YX</String>
3948             <Real Name="Value">180.39999999999404</Real>
3949           </EnergyTerm>
3950           <EnergyTerm>
3951             <String Name="Name">Pres-YY</String>
3952             <Real Name="Value">180.49999999999403</Real>
3953           </EnergyTerm>
3954           <EnergyTerm>
3955             <String Name="Name">Pres-YZ</String>
3956             <Real Name="Value">180.59999999999403</Real>
3957           </EnergyTerm>
3958           <EnergyTerm>
3959             <String Name="Name">Pres-ZX</String>
3960             <Real Name="Value">180.69999999999402</Real>
3961           </EnergyTerm>
3962           <EnergyTerm>
3963             <String Name="Name">Pres-ZY</String>
3964             <Real Name="Value">180.79999999999401</Real>
3965           </EnergyTerm>
3966           <EnergyTerm>
3967             <String Name="Name">Pres-ZZ</String>
3968             <Real Name="Value">180.89999999999401</Real>
3969           </EnergyTerm>
3970           <EnergyTerm>
3971             <String Name="Name">#Surf*SurfTen</String>
3972             <Real Name="Value">106.37999999999047</Real>
3973           </EnergyTerm>
3974           <EnergyTerm>
3975             <String Name="Name">Mu-X</String>
3976             <Real Name="Value">180.999999999994</Real>
3977           </EnergyTerm>
3978           <EnergyTerm>
3979             <String Name="Name">Mu-Y</String>
3980             <Real Name="Value">181.099999999994</Real>
3981           </EnergyTerm>
3982           <EnergyTerm>
3983             <String Name="Name">Mu-Z</String>
3984             <Real Name="Value">181.19999999999399</Real>
3985           </EnergyTerm>
3986           <EnergyTerm>
3987             <String Name="Name">2CosZ*Vel-X</String>
3988             <Real Name="Value">175.49999999999432</Real>
3989           </EnergyTerm>
3990           <EnergyTerm>
3991             <String Name="Name">1/Viscosity</String>
3992             <Real Name="Value">25114582.899403647</Real>
3993           </EnergyTerm>
3994           <EnergyTerm>
3995             <String Name="Name">Coul-SR:Protein-Protein</String>
3996             <Real Name="Value">169.69999999999465</Real>
3997           </EnergyTerm>
3998           <EnergyTerm>
3999             <String Name="Name">LJ-SR:Protein-Protein</String>
4000             <Real Name="Value">169.79999999999464</Real>
4001           </EnergyTerm>
4002           <EnergyTerm>
4003             <String Name="Name">Coul-14:Protein-Protein</String>
4004             <Real Name="Value">169.99999999999463</Real>
4005           </EnergyTerm>
4006           <EnergyTerm>
4007             <String Name="Name">LJ-14:Protein-Protein</String>
4008             <Real Name="Value">170.09999999999462</Real>
4009           </EnergyTerm>
4010           <EnergyTerm>
4011             <String Name="Name">Coul-SR:Protein-Water</String>
4012             <Real Name="Value">170.19999999999462</Real>
4013           </EnergyTerm>
4014           <EnergyTerm>
4015             <String Name="Name">LJ-SR:Protein-Water</String>
4016             <Real Name="Value">170.29999999999461</Real>
4017           </EnergyTerm>
4018           <EnergyTerm>
4019             <String Name="Name">Coul-14:Protein-Water</String>
4020             <Real Name="Value">170.4999999999946</Real>
4021           </EnergyTerm>
4022           <EnergyTerm>
4023             <String Name="Name">LJ-14:Protein-Water</String>
4024             <Real Name="Value">170.59999999999459</Real>
4025           </EnergyTerm>
4026           <EnergyTerm>
4027             <String Name="Name">Coul-SR:Protein-Lipid</String>
4028             <Real Name="Value">170.69999999999459</Real>
4029           </EnergyTerm>
4030           <EnergyTerm>
4031             <String Name="Name">LJ-SR:Protein-Lipid</String>
4032             <Real Name="Value">170.79999999999458</Real>
4033           </EnergyTerm>
4034           <EnergyTerm>
4035             <String Name="Name">Coul-14:Protein-Lipid</String>
4036             <Real Name="Value">170.99999999999457</Real>
4037           </EnergyTerm>
4038           <EnergyTerm>
4039             <String Name="Name">LJ-14:Protein-Lipid</String>
4040             <Real Name="Value">171.09999999999457</Real>
4041           </EnergyTerm>
4042           <EnergyTerm>
4043             <String Name="Name">Coul-SR:Water-Water</String>
4044             <Real Name="Value">171.69999999999453</Real>
4045           </EnergyTerm>
4046           <EnergyTerm>
4047             <String Name="Name">LJ-SR:Water-Water</String>
4048             <Real Name="Value">171.79999999999453</Real>
4049           </EnergyTerm>
4050           <EnergyTerm>
4051             <String Name="Name">Coul-14:Water-Water</String>
4052             <Real Name="Value">171.99999999999451</Real>
4053           </EnergyTerm>
4054           <EnergyTerm>
4055             <String Name="Name">LJ-14:Water-Water</String>
4056             <Real Name="Value">172.09999999999451</Real>
4057           </EnergyTerm>
4058           <EnergyTerm>
4059             <String Name="Name">Coul-SR:Water-Lipid</String>
4060             <Real Name="Value">172.1999999999945</Real>
4061           </EnergyTerm>
4062           <EnergyTerm>
4063             <String Name="Name">LJ-SR:Water-Lipid</String>
4064             <Real Name="Value">172.2999999999945</Real>
4065           </EnergyTerm>
4066           <EnergyTerm>
4067             <String Name="Name">Coul-14:Water-Lipid</String>
4068             <Real Name="Value">172.49999999999449</Real>
4069           </EnergyTerm>
4070           <EnergyTerm>
4071             <String Name="Name">LJ-14:Water-Lipid</String>
4072             <Real Name="Value">172.59999999999448</Real>
4073           </EnergyTerm>
4074           <EnergyTerm>
4075             <String Name="Name">Coul-SR:Lipid-Lipid</String>
4076             <Real Name="Value">173.69999999999442</Real>
4077           </EnergyTerm>
4078           <EnergyTerm>
4079             <String Name="Name">LJ-SR:Lipid-Lipid</String>
4080             <Real Name="Value">173.79999999999441</Real>
4081           </EnergyTerm>
4082           <EnergyTerm>
4083             <String Name="Name">Coul-14:Lipid-Lipid</String>
4084             <Real Name="Value">173.9999999999944</Real>
4085           </EnergyTerm>
4086           <EnergyTerm>
4087             <String Name="Name">LJ-14:Lipid-Lipid</String>
4088             <Real Name="Value">174.0999999999944</Real>
4089           </EnergyTerm>
4090           <EnergyTerm>
4091             <String Name="Name">T-Protein</String>
4092             <Real Name="Value">174.19999999999439</Real>
4093           </EnergyTerm>
4094           <EnergyTerm>
4095             <String Name="Name">T-Water</String>
4096             <Real Name="Value">174.39999999999438</Real>
4097           </EnergyTerm>
4098           <EnergyTerm>
4099             <String Name="Name">T-Lipid</String>
4100             <Real Name="Value">174.59999999999437</Real>
4101           </EnergyTerm>
4102         </Sequence>
4103       </Frame>
4104     </Sequence>
4105   </File>
4106   <Int Name="Number of Energy Terms">91</Int>
4107   <String Name="log">Current ref_t for group Water:     25.7
4108 Current ref_t for group Lipid:     25.8
4109
4110    Energies (kJ/mol)
4111           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4112     1.15000e+01    1.16000e+01    1.03000e+01    1.25000e+01    1.04000e+01
4113    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4114     1.13000e+01    1.14000e+01    1.29000e+01    1.11000e+01    1.05000e+01
4115     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4116     1.06000e+01    1.07000e+01    1.08000e+01    1.26000e+01    1.09000e+01
4117     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4118     1.24000e+01    1.23000e+01    1.19000e+01    1.20000e+01    1.21000e+01
4119  dVrestraint/dl   Constr. rmsd
4120     1.22000e+01    0.00000e+00
4121
4122 Current ref_t for group Water:     43.1
4123 Current ref_t for group Lipid:     43.2
4124
4125    Energies (kJ/mol)
4126           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4127     2.89000e+01    2.90000e+01    2.77000e+01    2.99000e+01    2.78000e+01
4128    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4129     2.87000e+01    2.88000e+01    3.03000e+01    2.85000e+01    2.79000e+01
4130     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4131     2.80000e+01    2.81000e+01    2.82000e+01    3.00000e+01    2.83000e+01
4132     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4133     2.98000e+01    2.97000e+01    2.93000e+01    2.94000e+01    2.95000e+01
4134  dVrestraint/dl   Constr. rmsd
4135     2.96000e+01    0.00000e+00
4136
4137 Current ref_t for group Water:     60.5
4138 Current ref_t for group Lipid:     60.6
4139
4140    Energies (kJ/mol)
4141           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4142     4.63000e+01    4.64000e+01    4.51000e+01    4.73000e+01    4.52000e+01
4143    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4144     4.61000e+01    4.62000e+01    4.77000e+01    4.59000e+01    4.53000e+01
4145     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4146     4.54000e+01    4.55000e+01    4.56000e+01    4.74000e+01    4.57000e+01
4147     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4148     4.72000e+01    4.71000e+01    4.67000e+01    4.68000e+01    4.69000e+01
4149  dVrestraint/dl   Constr. rmsd
4150     4.70000e+01    0.00000e+00
4151
4152 Current ref_t for group Water:     77.9
4153 Current ref_t for group Lipid:     78.0
4154
4155    Energies (kJ/mol)
4156           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4157     6.37000e+01    6.38000e+01    6.25000e+01    6.47000e+01    6.26000e+01
4158    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4159     6.35000e+01    6.36000e+01    6.51000e+01    6.33000e+01    6.27000e+01
4160     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4161     6.28000e+01    6.29000e+01    6.30000e+01    6.48000e+01    6.31000e+01
4162     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4163     6.46000e+01    6.45000e+01    6.41000e+01    6.42000e+01    6.43000e+01
4164  dVrestraint/dl   Constr. rmsd
4165     6.44000e+01    0.00000e+00
4166
4167 Current ref_t for group Water:     95.3
4168 Current ref_t for group Lipid:     95.4
4169
4170    Energies (kJ/mol)
4171           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4172     8.11000e+01    8.12000e+01    7.99000e+01    8.21000e+01    8.00000e+01
4173    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4174     8.09000e+01    8.10000e+01    8.25000e+01    8.07000e+01    8.01000e+01
4175     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4176     8.02000e+01    8.03000e+01    8.04000e+01    8.22000e+01    8.05000e+01
4177     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4178     8.20000e+01    8.19000e+01    8.15000e+01    8.16000e+01    8.17000e+01
4179  dVrestraint/dl   Constr. rmsd
4180     8.18000e+01    0.00000e+00
4181
4182 Current ref_t for group Water:    112.7
4183 Current ref_t for group Lipid:    112.8
4184
4185    Energies (kJ/mol)
4186           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4187     9.85000e+01    9.86000e+01    9.73000e+01    9.95000e+01    9.74000e+01
4188    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4189     9.83000e+01    9.84000e+01    9.99000e+01    9.81000e+01    9.75000e+01
4190     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4191     9.76000e+01    9.77000e+01    9.78000e+01    9.96000e+01    9.79000e+01
4192     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4193     9.94000e+01    9.93000e+01    9.89000e+01    9.90000e+01    9.91000e+01
4194  dVrestraint/dl   Constr. rmsd
4195     9.92000e+01    0.00000e+00
4196
4197 Current ref_t for group Water:    130.1
4198 Current ref_t for group Lipid:    130.2
4199
4200    Energies (kJ/mol)
4201           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4202     1.15900e+02    1.16000e+02    1.14700e+02    1.16900e+02    1.14800e+02
4203    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4204     1.15700e+02    1.15800e+02    1.17300e+02    1.15500e+02    1.14900e+02
4205     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4206     1.15000e+02    1.15100e+02    1.15200e+02    1.17000e+02    1.15300e+02
4207     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4208     1.16800e+02    1.16700e+02    1.16300e+02    1.16400e+02    1.16500e+02
4209  dVrestraint/dl   Constr. rmsd
4210     1.16600e+02    0.00000e+00
4211
4212 Current ref_t for group Water:    147.5
4213 Current ref_t for group Lipid:    147.6
4214
4215    Energies (kJ/mol)
4216           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4217     1.33300e+02    1.33400e+02    1.32100e+02    1.34300e+02    1.32200e+02
4218    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4219     1.33100e+02    1.33200e+02    1.34700e+02    1.32900e+02    1.32300e+02
4220     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4221     1.32400e+02    1.32500e+02    1.32600e+02    1.34400e+02    1.32700e+02
4222     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4223     1.34200e+02    1.34100e+02    1.33700e+02    1.33800e+02    1.33900e+02
4224  dVrestraint/dl   Constr. rmsd
4225     1.34000e+02    0.00000e+00
4226
4227 Current ref_t for group Water:    164.9
4228 Current ref_t for group Lipid:    165.0
4229
4230    Energies (kJ/mol)
4231           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4232     1.50700e+02    1.50800e+02    1.49500e+02    1.51700e+02    1.49600e+02
4233    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4234     1.50500e+02    1.50600e+02    1.52100e+02    1.50300e+02    1.49700e+02
4235     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4236     1.49800e+02    1.49900e+02    1.50000e+02    1.51800e+02    1.50100e+02
4237     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4238     1.51600e+02    1.51500e+02    1.51100e+02    1.51200e+02    1.51300e+02
4239  dVrestraint/dl   Constr. rmsd
4240     1.51400e+02    0.00000e+00
4241
4242 Current ref_t for group Water:    182.3
4243 Current ref_t for group Lipid:    182.4
4244
4245    Energies (kJ/mol)
4246           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4247     1.68100e+02    1.68200e+02    1.66900e+02    1.69100e+02    1.67000e+02
4248    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4249     1.67900e+02    1.68000e+02    1.69500e+02    1.67700e+02    1.67100e+02
4250     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4251     1.67200e+02    1.67300e+02    1.67400e+02    1.69200e+02    1.67500e+02
4252     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4253     1.69000e+02    1.68900e+02    1.68500e+02    1.68600e+02    1.68700e+02
4254  dVrestraint/dl   Constr. rmsd
4255     1.68800e+02    0.00000e+00
4256
4257 Current ref_t for group Water:    182.3
4258 Current ref_t for group Lipid:    182.4
4259
4260         &lt;======  ###############  ==&gt;
4261         &lt;====  A V E R A G E S  ====&gt;
4262         &lt;==  ###############  ======&gt;
4263
4264         Statistics over 10 steps using 10 frames
4265
4266    Energies (kJ/mol)
4267           LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
4268     8.98000e+01    8.99000e+01    8.86000e+01    9.08000e+01    8.87000e+01
4269    Coul. recip.      LJ recip.   COM Pull En.    Quantum En.      Potential
4270     8.96000e+01    8.97000e+01    9.12000e+01    8.94000e+01    8.88000e+01
4271     Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
4272     8.89000e+01    8.90000e+01    8.91000e+01    9.09000e+01    8.92000e+01
4273     dVremain/dl       dEkin/dl      dVcoul/dl       dVvdw/dl    dVbonded/dl
4274     9.07000e+01    9.06000e+01    9.02000e+01    9.03000e+01    9.04000e+01
4275  dVrestraint/dl   Constr. rmsd
4276     9.05000e+01    0.00000e+00
4277
4278    Constraint Virial (kJ/mol)
4279     9.91000e+01    9.92000e+01    9.93000e+01
4280     9.94000e+01    9.95000e+01    9.96000e+01
4281     9.97000e+01    9.98000e+01    9.99000e+01
4282
4283    Force Virial (kJ/mol)
4284     1.00000e+02    1.00100e+02    1.00200e+02
4285     1.00300e+02    1.00400e+02    1.00500e+02
4286     1.00600e+02    1.00700e+02    1.00800e+02
4287
4288    Total Virial (kJ/mol)
4289     1.00900e+02    1.01000e+02    1.01100e+02
4290     1.01200e+02    1.01300e+02    1.01400e+02
4291     1.01500e+02    1.01600e+02    1.01700e+02
4292
4293    Pressure (bar)
4294     1.01800e+02    1.01900e+02    1.02000e+02
4295     1.02100e+02    1.02200e+02    1.02300e+02
4296     1.02400e+02    1.02500e+02    1.02600e+02
4297
4298    Total Dipole (D)
4299     1.02700e+02    1.02800e+02    1.02900e+02
4300
4301   Epot (kJ/mol)        Coul-SR          LJ-SR        Coul-14          LJ-14
4302 Protein-Protein    9.14000e+01    9.15000e+01    9.17000e+01    9.18000e+01
4303   Protein-Water    9.19000e+01    9.20000e+01    9.22000e+01    9.23000e+01
4304   Protein-Lipid    9.24000e+01    9.25000e+01    9.27000e+01    9.28000e+01
4305     Water-Water    9.34000e+01    9.35000e+01    9.37000e+01    9.38000e+01
4306     Water-Lipid    9.39000e+01    9.40000e+01    9.42000e+01    9.43000e+01
4307     Lipid-Lipid    9.54000e+01    9.55000e+01    9.57000e+01    9.58000e+01
4308
4309       T-Protein        T-Water        T-Lipid
4310     9.59000e+01    9.61000e+01    9.63000e+01
4311
4312 </String>
4313 </ReferenceData>