2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
4 <File Name="EnergyFile">
5 <Sequence Name="EnergyTerms">
6 <Int Name="Length">72</Int>
8 <String Name="Name">LJ-14</String>
9 <String Name="Units">kJ/mol</String>
12 <String Name="Name">Coulomb-14</String>
13 <String Name="Units">kJ/mol</String>
16 <String Name="Name">LJ (SR)</String>
17 <String Name="Units">kJ/mol</String>
20 <String Name="Name">Disper. corr.</String>
21 <String Name="Units">kJ/mol</String>
24 <String Name="Name">Coulomb (SR)</String>
25 <String Name="Units">kJ/mol</String>
28 <String Name="Name">Coul. recip.</String>
29 <String Name="Units">kJ/mol</String>
32 <String Name="Name">LJ recip.</String>
33 <String Name="Units">kJ/mol</String>
36 <String Name="Name">COM Pull En.</String>
37 <String Name="Units">kJ/mol</String>
40 <String Name="Name">Potential</String>
41 <String Name="Units">kJ/mol</String>
44 <String Name="Name">Kinetic En.</String>
45 <String Name="Units">kJ/mol</String>
48 <String Name="Name">Total Energy</String>
49 <String Name="Units">kJ/mol</String>
52 <String Name="Name">Temperature</String>
53 <String Name="Units">K</String>
56 <String Name="Name">Pres. DC</String>
57 <String Name="Units">bar</String>
60 <String Name="Name">Pressure</String>
61 <String Name="Units">bar</String>
64 <String Name="Name">dVremain/dl</String>
65 <String Name="Units">kJ/mol</String>
68 <String Name="Name">dEkin/dl</String>
69 <String Name="Units">kJ/mol</String>
72 <String Name="Name">dVcoul/dl</String>
73 <String Name="Units">kJ/mol</String>
76 <String Name="Name">dVvdw/dl</String>
77 <String Name="Units">kJ/mol</String>
80 <String Name="Name">dVbonded/dl</String>
81 <String Name="Units">kJ/mol</String>
84 <String Name="Name">dVrestraint/dl</String>
85 <String Name="Units">kJ/mol</String>
88 <String Name="Name">Constr. rmsd</String>
89 <String Name="Units"></String>
92 <String Name="Name">Vir-XX</String>
93 <String Name="Units">kJ/mol</String>
96 <String Name="Name">Vir-XY</String>
97 <String Name="Units">kJ/mol</String>
100 <String Name="Name">Vir-XZ</String>
101 <String Name="Units">kJ/mol</String>
104 <String Name="Name">Vir-YX</String>
105 <String Name="Units">kJ/mol</String>
108 <String Name="Name">Vir-YY</String>
109 <String Name="Units">kJ/mol</String>
112 <String Name="Name">Vir-YZ</String>
113 <String Name="Units">kJ/mol</String>
116 <String Name="Name">Vir-ZX</String>
117 <String Name="Units">kJ/mol</String>
120 <String Name="Name">Vir-ZY</String>
121 <String Name="Units">kJ/mol</String>
124 <String Name="Name">Vir-ZZ</String>
125 <String Name="Units">kJ/mol</String>
128 <String Name="Name">Pres-XX</String>
129 <String Name="Units">bar</String>
132 <String Name="Name">Pres-XY</String>
133 <String Name="Units">bar</String>
136 <String Name="Name">Pres-XZ</String>
137 <String Name="Units">bar</String>
140 <String Name="Name">Pres-YX</String>
141 <String Name="Units">bar</String>
144 <String Name="Name">Pres-YY</String>
145 <String Name="Units">bar</String>
148 <String Name="Name">Pres-YZ</String>
149 <String Name="Units">bar</String>
152 <String Name="Name">Pres-ZX</String>
153 <String Name="Units">bar</String>
156 <String Name="Name">Pres-ZY</String>
157 <String Name="Units">bar</String>
160 <String Name="Name">Pres-ZZ</String>
161 <String Name="Units">bar</String>
164 <String Name="Name">#Surf*SurfTen</String>
165 <String Name="Units">bar nm</String>
168 <String Name="Name">Mu-X</String>
169 <String Name="Units">D</String>
172 <String Name="Name">Mu-Y</String>
173 <String Name="Units">D</String>
176 <String Name="Name">Mu-Z</String>
177 <String Name="Units">D</String>
180 <String Name="Name">2CosZ*Vel-X</String>
181 <String Name="Units">nm/ps</String>
184 <String Name="Name">1/Viscosity</String>
185 <String Name="Units">m s/kg</String>
188 <String Name="Name">Coul-SR:Protein-Protein</String>
189 <String Name="Units">kJ/mol</String>
192 <String Name="Name">LJ-SR:Protein-Protein</String>
193 <String Name="Units">kJ/mol</String>
196 <String Name="Name">Coul-14:Protein-Protein</String>
197 <String Name="Units">kJ/mol</String>
200 <String Name="Name">LJ-14:Protein-Protein</String>
201 <String Name="Units">kJ/mol</String>
204 <String Name="Name">Coul-SR:Protein-Water</String>
205 <String Name="Units">kJ/mol</String>
208 <String Name="Name">LJ-SR:Protein-Water</String>
209 <String Name="Units">kJ/mol</String>
212 <String Name="Name">Coul-14:Protein-Water</String>
213 <String Name="Units">kJ/mol</String>
216 <String Name="Name">LJ-14:Protein-Water</String>
217 <String Name="Units">kJ/mol</String>
220 <String Name="Name">Coul-SR:Protein-Lipid</String>
221 <String Name="Units">kJ/mol</String>
224 <String Name="Name">LJ-SR:Protein-Lipid</String>
225 <String Name="Units">kJ/mol</String>
228 <String Name="Name">Coul-14:Protein-Lipid</String>
229 <String Name="Units">kJ/mol</String>
232 <String Name="Name">LJ-14:Protein-Lipid</String>
233 <String Name="Units">kJ/mol</String>
236 <String Name="Name">Coul-SR:Water-Water</String>
237 <String Name="Units">kJ/mol</String>
240 <String Name="Name">LJ-SR:Water-Water</String>
241 <String Name="Units">kJ/mol</String>
244 <String Name="Name">Coul-14:Water-Water</String>
245 <String Name="Units">kJ/mol</String>
248 <String Name="Name">LJ-14:Water-Water</String>
249 <String Name="Units">kJ/mol</String>
252 <String Name="Name">Coul-SR:Water-Lipid</String>
253 <String Name="Units">kJ/mol</String>
256 <String Name="Name">LJ-SR:Water-Lipid</String>
257 <String Name="Units">kJ/mol</String>
260 <String Name="Name">Coul-14:Water-Lipid</String>
261 <String Name="Units">kJ/mol</String>
264 <String Name="Name">LJ-14:Water-Lipid</String>
265 <String Name="Units">kJ/mol</String>
268 <String Name="Name">Coul-SR:Lipid-Lipid</String>
269 <String Name="Units">kJ/mol</String>
272 <String Name="Name">LJ-SR:Lipid-Lipid</String>
273 <String Name="Units">kJ/mol</String>
276 <String Name="Name">Coul-14:Lipid-Lipid</String>
277 <String Name="Units">kJ/mol</String>
280 <String Name="Name">LJ-14:Lipid-Lipid</String>
281 <String Name="Units">kJ/mol</String>
284 <String Name="Name">T-Protein</String>
285 <String Name="Units">K</String>
288 <String Name="Name">T-Water</String>
289 <String Name="Units">K</String>
292 <String Name="Name">T-Lipid</String>
293 <String Name="Units">K</String>
296 <Sequence Name="Frames">
297 <Int Name="Length">1</Int>
299 <Real Name="Time">10.1</Real>
300 <Real Name="Timestep">0.001</Real>
301 <String Name="Step">0</String>
302 <String Name="NumSteps">0</String>
303 <Sequence Name="EnergyTerms">
304 <Int Name="Length">72</Int>
306 <String Name="Name">LJ-14</String>
307 <Real Name="Value">11.499999999999995</Real>
310 <String Name="Name">Coulomb-14</String>
311 <Real Name="Value">11.599999999999994</Real>
314 <String Name="Name">LJ (SR)</String>
315 <Real Name="Value">10.299999999999999</Real>
318 <String Name="Name">Disper. corr.</String>
319 <Real Name="Value">12.499999999999991</Real>
322 <String Name="Name">Coulomb (SR)</String>
323 <Real Name="Value">10.399999999999999</Real>
326 <String Name="Name">Coul. recip.</String>
327 <Real Name="Value">11.299999999999995</Real>
330 <String Name="Name">LJ recip.</String>
331 <Real Name="Value">11.399999999999995</Real>
334 <String Name="Name">COM Pull En.</String>
335 <Real Name="Value">12.89999999999999</Real>
338 <String Name="Name">Potential</String>
339 <Real Name="Value">10.499999999999998</Real>
342 <String Name="Name">Kinetic En.</String>
343 <Real Name="Value">10.599999999999998</Real>
346 <String Name="Name">Total Energy</String>
347 <Real Name="Value">10.699999999999998</Real>
350 <String Name="Name">Temperature</String>
351 <Real Name="Value">10.799999999999997</Real>
354 <String Name="Name">Pres. DC</String>
355 <Real Name="Value">12.599999999999991</Real>
358 <String Name="Name">Pressure</String>
359 <Real Name="Value">10.899999999999997</Real>
362 <String Name="Name">dVremain/dl</String>
363 <Real Name="Value">12.399999999999991</Real>
366 <String Name="Name">dEkin/dl</String>
367 <Real Name="Value">12.299999999999992</Real>
370 <String Name="Name">dVcoul/dl</String>
371 <Real Name="Value">11.899999999999993</Real>
374 <String Name="Name">dVvdw/dl</String>
375 <Real Name="Value">11.999999999999993</Real>
378 <String Name="Name">dVbonded/dl</String>
379 <Real Name="Value">12.099999999999993</Real>
382 <String Name="Name">dVrestraint/dl</String>
383 <Real Name="Value">12.199999999999992</Real>
386 <String Name="Name">Constr. rmsd</String>
387 <Real Name="Value">0</Real>
390 <String Name="Name">Vir-XX</String>
391 <Real Name="Value">22.600000000000072</Real>
394 <String Name="Name">Vir-XY</String>
395 <Real Name="Value">22.700000000000074</Real>
398 <String Name="Name">Vir-XZ</String>
399 <Real Name="Value">22.800000000000075</Real>
402 <String Name="Name">Vir-YX</String>
403 <Real Name="Value">22.900000000000077</Real>
406 <String Name="Name">Vir-YY</String>
407 <Real Name="Value">23.000000000000078</Real>
410 <String Name="Name">Vir-YZ</String>
411 <Real Name="Value">23.10000000000008</Real>
414 <String Name="Name">Vir-ZX</String>
415 <Real Name="Value">23.200000000000081</Real>
418 <String Name="Name">Vir-ZY</String>
419 <Real Name="Value">23.300000000000082</Real>
422 <String Name="Name">Vir-ZZ</String>
423 <Real Name="Value">23.400000000000084</Real>
426 <String Name="Name">Pres-XX</String>
427 <Real Name="Value">23.500000000000085</Real>
430 <String Name="Name">Pres-XY</String>
431 <Real Name="Value">23.600000000000087</Real>
434 <String Name="Name">Pres-XZ</String>
435 <Real Name="Value">23.700000000000088</Real>
438 <String Name="Name">Pres-YX</String>
439 <Real Name="Value">23.80000000000009</Real>
442 <String Name="Name">Pres-YY</String>
443 <Real Name="Value">23.900000000000091</Real>
446 <String Name="Name">Pres-YZ</String>
447 <Real Name="Value">24.000000000000092</Real>
450 <String Name="Name">Pres-ZX</String>
451 <Real Name="Value">24.100000000000094</Real>
454 <String Name="Name">Pres-ZY</String>
455 <Real Name="Value">24.200000000000095</Real>
458 <String Name="Name">Pres-ZZ</String>
459 <Real Name="Value">24.300000000000097</Real>
462 <String Name="Name">#Surf*SurfTen</String>
463 <Real Name="Value">12.420000000000204</Real>
466 <String Name="Name">Mu-X</String>
467 <Real Name="Value">24.400000000000098</Real>
470 <String Name="Name">Mu-Y</String>
471 <Real Name="Value">24.500000000000099</Real>
474 <String Name="Name">Mu-Z</String>
475 <Real Name="Value">24.600000000000101</Real>
478 <String Name="Name">2CosZ*Vel-X</String>
479 <Real Name="Value">18.90000000000002</Real>
482 <String Name="Name">1/Viscosity</String>
483 <Real Name="Value">45729160.574543945</Real>
486 <String Name="Name">Coul-SR:Protein-Protein</String>
487 <Real Name="Value">13.099999999999989</Real>
490 <String Name="Name">LJ-SR:Protein-Protein</String>
491 <Real Name="Value">13.199999999999989</Real>
494 <String Name="Name">Coul-14:Protein-Protein</String>
495 <Real Name="Value">13.399999999999988</Real>
498 <String Name="Name">LJ-14:Protein-Protein</String>
499 <Real Name="Value">13.499999999999988</Real>
502 <String Name="Name">Coul-SR:Protein-Water</String>
503 <Real Name="Value">13.599999999999987</Real>
506 <String Name="Name">LJ-SR:Protein-Water</String>
507 <Real Name="Value">13.699999999999987</Real>
510 <String Name="Name">Coul-14:Protein-Water</String>
511 <Real Name="Value">13.899999999999986</Real>
514 <String Name="Name">LJ-14:Protein-Water</String>
515 <Real Name="Value">13.999999999999986</Real>
518 <String Name="Name">Coul-SR:Protein-Lipid</String>
519 <Real Name="Value">14.099999999999985</Real>
522 <String Name="Name">LJ-SR:Protein-Lipid</String>
523 <Real Name="Value">14.199999999999985</Real>
526 <String Name="Name">Coul-14:Protein-Lipid</String>
527 <Real Name="Value">14.399999999999984</Real>
530 <String Name="Name">LJ-14:Protein-Lipid</String>
531 <Real Name="Value">14.499999999999984</Real>
534 <String Name="Name">Coul-SR:Water-Water</String>
535 <Real Name="Value">15.099999999999982</Real>
538 <String Name="Name">LJ-SR:Water-Water</String>
539 <Real Name="Value">15.199999999999982</Real>
542 <String Name="Name">Coul-14:Water-Water</String>
543 <Real Name="Value">15.399999999999981</Real>
546 <String Name="Name">LJ-14:Water-Water</String>
547 <Real Name="Value">15.49999999999998</Real>
550 <String Name="Name">Coul-SR:Water-Lipid</String>
551 <Real Name="Value">15.59999999999998</Real>
554 <String Name="Name">LJ-SR:Water-Lipid</String>
555 <Real Name="Value">15.69999999999998</Real>
558 <String Name="Name">Coul-14:Water-Lipid</String>
559 <Real Name="Value">15.899999999999979</Real>
562 <String Name="Name">LJ-14:Water-Lipid</String>
563 <Real Name="Value">15.999999999999979</Real>
566 <String Name="Name">Coul-SR:Lipid-Lipid</String>
567 <Real Name="Value">17.099999999999994</Real>
570 <String Name="Name">LJ-SR:Lipid-Lipid</String>
571 <Real Name="Value">17.199999999999996</Real>
574 <String Name="Name">Coul-14:Lipid-Lipid</String>
575 <Real Name="Value">17.399999999999999</Real>
578 <String Name="Name">LJ-14:Lipid-Lipid</String>
579 <Real Name="Value">17.5</Real>
582 <String Name="Name">T-Protein</String>
583 <Real Name="Value">17.600000000000001</Real>
586 <String Name="Name">T-Water</String>
587 <Real Name="Value">17.800000000000004</Real>
590 <String Name="Name">T-Lipid</String>
591 <Real Name="Value">18.000000000000007</Real>
597 <Int Name="Number of Energy Terms">72</Int>
598 <String Name="log">Current ref_t for group Water: 25.7
599 Current ref_t for group Lipid: 25.8
602 LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
603 1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
604 Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
605 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
606 Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
607 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
608 dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
609 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
613 Current ref_t for group Water: 25.7
614 Current ref_t for group Lipid: 25.8
616 <====== ############### ==>
617 <==== A V E R A G E S ====>
618 <== ############### ======>
620 Statistics over 1 steps using 1 frames
623 LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR)
624 1.15000e+01 1.16000e+01 1.03000e+01 1.25000e+01 1.04000e+01
625 Coul. recip. LJ recip. COM Pull En. Potential Kinetic En.
626 1.13000e+01 1.14000e+01 1.29000e+01 1.05000e+01 1.06000e+01
627 Total Energy Temperature Pres. DC (bar) Pressure (bar) dVremain/dl
628 1.07000e+01 1.08000e+01 1.26000e+01 1.09000e+01 1.24000e+01
629 dEkin/dl dVcoul/dl dVvdw/dl dVbonded/dl dVrestraint/dl
630 1.23000e+01 1.19000e+01 1.20000e+01 1.21000e+01 1.22000e+01
634 Total Virial (kJ/mol)
635 2.26000e+01 2.27000e+01 2.28000e+01
636 2.29000e+01 2.30000e+01 2.31000e+01
637 2.32000e+01 2.33000e+01 2.34000e+01
640 2.35000e+01 2.36000e+01 2.37000e+01
641 2.38000e+01 2.39000e+01 2.40000e+01
642 2.41000e+01 2.42000e+01 2.43000e+01
645 2.44000e+01 2.45000e+01 2.46000e+01
647 Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14
648 Protein-Protein 1.31000e+01 1.32000e+01 1.34000e+01 1.35000e+01
649 Protein-Water 1.36000e+01 1.37000e+01 1.39000e+01 1.40000e+01
650 Protein-Lipid 1.41000e+01 1.42000e+01 1.44000e+01 1.45000e+01
651 Water-Water 1.51000e+01 1.52000e+01 1.54000e+01 1.55000e+01
652 Water-Lipid 1.56000e+01 1.57000e+01 1.59000e+01 1.60000e+01
653 Lipid-Lipid 1.71000e+01 1.72000e+01 1.74000e+01 1.75000e+01
655 T-Protein T-Water T-Lipid
656 1.76000e+01 1.78000e+01 1.80000e+01