| 1 |
<OpenMD version=1> |
| 2 |
<MetaData> |
| 3 |
#include "lj.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Ar"; |
| 8 |
nMol = 500; |
| 9 |
} |
| 10 |
|
| 11 |
|
| 12 |
forceField = "LJ"; |
| 13 |
targetTemp = 178.5; |
| 14 |
tauThermostat = 1e3; |
| 15 |
cutoffRadius = 9.0; |
| 16 |
switchingRadius = 9.0; |
| 17 |
cutoffMethod = "SHIFTED_FORCE"; |
| 18 |
skinThickness = 1.0; |
| 19 |
|
| 20 |
ensemble = "NVE"; |
| 21 |
dt = 1.0; |
| 22 |
runTime = 1000; |
| 23 |
|
| 24 |
sampleTime = 50000; |
| 25 |
statusTime = 10; |
| 26 |
|
| 27 |
thermalTime = 1000.0; |
| 28 |
tempSet = "false"; |
| 29 |
</MetaData> |
| 30 |
<Snapshot> |
| 31 |
<FrameData> |
| 32 |
Time: 10000 |
| 33 |
Hmat: {{ 30.482111, 0, 0 }, { 0, 30.482111, 0 }, { 0, 0, 30.482111 }} |
| 34 |
Thermostat: 6.69307e-07 , 0.0146392 |
| 35 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 36 |
</FrameData> |
| 37 |
<StuntDoubles> |
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| 321 |
283 pv 21.337477 6.096422 9.144633 0 0 0 |
| 322 |
284 pv 27.433899 6.096422 9.144633 0 0 0 |
| 323 |
285 pv 3.048211 12.192844 9.144633 0 0 0 |
| 324 |
286 pv 9.144633 12.192844 9.144633 0 0 0 |
| 325 |
287 pv 15.241055 12.192844 9.144633 0 0 0 |
| 326 |
288 pv 21.337477 12.192844 9.144633 0 0 0 |
| 327 |
289 pv 27.433899 12.192844 9.144633 0 0 0 |
| 328 |
290 pv 3.048211 18.289266 9.144633 0 0 0 |
| 329 |
291 pv 9.144633 18.289266 9.144633 0 0 0 |
| 330 |
292 pv 15.241055 18.289266 9.144633 0 0 0 |
| 331 |
293 pv 21.337477 18.289266 9.144633 0 0 0 |
| 332 |
294 pv 27.433899 18.289266 9.144633 0 0 0 |
| 333 |
295 pv 3.048211 24.385688 9.144633 0 0 0 |
| 334 |
296 pv 9.144633 24.385688 9.144633 0 0 0 |
| 335 |
297 pv 15.241055 24.385688 9.144633 0 0 0 |
| 336 |
298 pv 21.337477 24.385688 9.144633 0 0 0 |
| 337 |
299 pv 27.433899 24.385688 9.144633 0 0 0 |
| 338 |
300 pv 3.048211 0 15.241055 0 0 0 |
| 339 |
301 pv 9.144633 0 15.241055 0 0 0 |
| 340 |
302 pv 15.241055 0 15.241055 0 0 0 |
| 341 |
303 pv 21.337477 0 15.241055 0 0 0 |
| 342 |
304 pv 27.433899 0 15.241055 0 0 0 |
| 343 |
305 pv 3.048211 6.096422 15.241055 0 0 0 |
| 344 |
306 pv 9.144633 6.096422 15.241055 0 0 0 |
| 345 |
307 pv 15.241055 6.096422 15.241055 0 0 0 |
| 346 |
308 pv 21.337477 6.096422 15.241055 0 0 0 |
| 347 |
309 pv 27.433899 6.096422 15.241055 0 0 0 |
| 348 |
310 pv 3.048211 12.192844 15.241055 0 0 0 |
| 349 |
311 pv 9.144633 12.192844 15.241055 0 0 0 |
| 350 |
312 pv 15.241055 12.192844 15.241055 0 0 0 |
| 351 |
313 pv 21.337477 12.192844 15.241055 0 0 0 |
| 352 |
314 pv 27.433899 12.192844 15.241055 0 0 0 |
| 353 |
315 pv 3.048211 18.289266 15.241055 0 0 0 |
| 354 |
316 pv 9.144633 18.289266 15.241055 0 0 0 |
| 355 |
317 pv 15.241055 18.289266 15.241055 0 0 0 |
| 356 |
318 pv 21.337477 18.289266 15.241055 0 0 0 |
| 357 |
319 pv 27.433899 18.289266 15.241055 0 0 0 |
| 358 |
320 pv 3.048211 24.385688 15.241055 0 0 0 |
| 359 |
321 pv 9.144633 24.385688 15.241055 0 0 0 |
| 360 |
322 pv 15.241055 24.385688 15.241055 0 0 0 |
| 361 |
323 pv 21.337477 24.385688 15.241055 0 0 0 |
| 362 |
324 pv 27.433899 24.385688 15.241055 0 0 0 |
| 363 |
325 pv 3.048211 0 21.337477 0 0 0 |
| 364 |
326 pv 9.144633 0 21.337477 0 0 0 |
| 365 |
327 pv 15.241055 0 21.337477 0 0 0 |
| 366 |
328 pv 21.337477 0 21.337477 0 0 0 |
| 367 |
329 pv 27.433899 0 21.337477 0 0 0 |
| 368 |
330 pv 3.048211 6.096422 21.337477 0 0 0 |
| 369 |
331 pv 9.144633 6.096422 21.337477 0 0 0 |
| 370 |
332 pv 15.241055 6.096422 21.337477 0 0 0 |
| 371 |
333 pv 21.337477 6.096422 21.337477 0 0 0 |
| 372 |
334 pv 27.433899 6.096422 21.337477 0 0 0 |
| 373 |
335 pv 3.048211 12.192844 21.337477 0 0 0 |
| 374 |
336 pv 9.144633 12.192844 21.337477 0 0 0 |
| 375 |
337 pv 15.241055 12.192844 21.337477 0 0 0 |
| 376 |
338 pv 21.337477 12.192844 21.337477 0 0 0 |
| 377 |
339 pv 27.433899 12.192844 21.337477 0 0 0 |
| 378 |
340 pv 3.048211 18.289266 21.337477 0 0 0 |
| 379 |
341 pv 9.144633 18.289266 21.337477 0 0 0 |
| 380 |
342 pv 15.241055 18.289266 21.337477 0 0 0 |
| 381 |
343 pv 21.337477 18.289266 21.337477 0 0 0 |
| 382 |
344 pv 27.433899 18.289266 21.337477 0 0 0 |
| 383 |
345 pv 3.048211 24.385688 21.337477 0 0 0 |
| 384 |
346 pv 9.144633 24.385688 21.337477 0 0 0 |
| 385 |
347 pv 15.241055 24.385688 21.337477 0 0 0 |
| 386 |
348 pv 21.337477 24.385688 21.337477 0 0 0 |
| 387 |
349 pv 27.433899 24.385688 21.337477 0 0 0 |
| 388 |
350 pv 3.048211 0 27.433899 0 0 0 |
| 389 |
351 pv 9.144633 0 27.433899 0 0 0 |
| 390 |
352 pv 15.241055 0 27.433899 0 0 0 |
| 391 |
353 pv 21.337477 0 27.433899 0 0 0 |
| 392 |
354 pv 27.433899 0 27.433899 0 0 0 |
| 393 |
355 pv 3.048211 6.096422 27.433899 0 0 0 |
| 394 |
356 pv 9.144633 6.096422 27.433899 0 0 0 |
| 395 |
357 pv 15.241055 6.096422 27.433899 0 0 0 |
| 396 |
358 pv 21.337477 6.096422 27.433899 0 0 0 |
| 397 |
359 pv 27.433899 6.096422 27.433899 0 0 0 |
| 398 |
360 pv 3.048211 12.192844 27.433899 0 0 0 |
| 399 |
361 pv 9.144633 12.192844 27.433899 0 0 0 |
| 400 |
362 pv 15.241055 12.192844 27.433899 0 0 0 |
| 401 |
363 pv 21.337477 12.192844 27.433899 0 0 0 |
| 402 |
364 pv 27.433899 12.192844 27.433899 0 0 0 |
| 403 |
365 pv 3.048211 18.289266 27.433899 0 0 0 |
| 404 |
366 pv 9.144633 18.289266 27.433899 0 0 0 |
| 405 |
367 pv 15.241055 18.289266 27.433899 0 0 0 |
| 406 |
368 pv 21.337477 18.289266 27.433899 0 0 0 |
| 407 |
369 pv 27.433899 18.289266 27.433899 0 0 0 |
| 408 |
370 pv 3.048211 24.385688 27.433899 0 0 0 |
| 409 |
371 pv 9.144633 24.385688 27.433899 0 0 0 |
| 410 |
372 pv 15.241055 24.385688 27.433899 0 0 0 |
| 411 |
373 pv 21.337477 24.385688 27.433899 0 0 0 |
| 412 |
374 pv 27.433899 24.385688 27.433899 0 0 0 |
| 413 |
375 pv 0 3.048211 3.048211 0 0 0 |
| 414 |
376 pv 6.096422 3.048211 3.048211 0 0 0 |
| 415 |
377 pv 12.192844 3.048211 3.048211 0 0 0 |
| 416 |
378 pv 18.289266 3.048211 3.048211 0 0 0 |
| 417 |
379 pv 24.385688 3.048211 3.048211 0 0 0 |
| 418 |
380 pv 0 9.144633 3.048211 0 0 0 |
| 419 |
381 pv 6.096422 9.144633 3.048211 0 0 0 |
| 420 |
382 pv 12.192844 9.144633 3.048211 0 0 0 |
| 421 |
383 pv 18.289266 9.144633 3.048211 0 0 0 |
| 422 |
384 pv 24.385688 9.144633 3.048211 0 0 0 |
| 423 |
385 pv 0 15.241055 3.048211 0 0 0 |
| 424 |
386 pv 6.096422 15.241055 3.048211 0 0 0 |
| 425 |
387 pv 12.192844 15.241055 3.048211 0 0 0 |
| 426 |
388 pv 18.289266 15.241055 3.048211 0 0 0 |
| 427 |
389 pv 24.385688 15.241055 3.048211 0 0 0 |
| 428 |
390 pv 0 21.337477 3.048211 0 0 0 |
| 429 |
391 pv 6.096422 21.337477 3.048211 0 0 0 |
| 430 |
392 pv 12.192844 21.337477 3.048211 0 0 0 |
| 431 |
393 pv 18.289266 21.337477 3.048211 0 0 0 |
| 432 |
394 pv 24.385688 21.337477 3.048211 0 0 0 |
| 433 |
395 pv 0 27.433899 3.048211 0 0 0 |
| 434 |
396 pv 6.096422 27.433899 3.048211 0 0 0 |
| 435 |
397 pv 12.192844 27.433899 3.048211 0 0 0 |
| 436 |
398 pv 18.289266 27.433899 3.048211 0 0 0 |
| 437 |
399 pv 24.385688 27.433899 3.048211 0 0 0 |
| 438 |
400 pv 0 3.048211 9.144633 0 0 0 |
| 439 |
401 pv 6.096422 3.048211 9.144633 0 0 0 |
| 440 |
402 pv 12.192844 3.048211 9.144633 0 0 0 |
| 441 |
403 pv 18.289266 3.048211 9.144633 0 0 0 |
| 442 |
404 pv 24.385688 3.048211 9.144633 0 0 0 |
| 443 |
405 pv 0 9.144633 9.144633 0 0 0 |
| 444 |
406 pv 6.096422 9.144633 9.144633 0 0 0 |
| 445 |
407 pv 12.192844 9.144633 9.144633 0 0 0 |
| 446 |
408 pv 18.289266 9.144633 9.144633 0 0 0 |
| 447 |
409 pv 24.385688 9.144633 9.144633 0 0 0 |
| 448 |
410 pv 0 15.241055 9.144633 0 0 0 |
| 449 |
411 pv 6.096422 15.241055 9.144633 0 0 0 |
| 450 |
412 pv 12.192844 15.241055 9.144633 0 0 0 |
| 451 |
413 pv 18.289266 15.241055 9.144633 0 0 0 |
| 452 |
414 pv 24.385688 15.241055 9.144633 0 0 0 |
| 453 |
415 pv 0 21.337477 9.144633 0 0 0 |
| 454 |
416 pv 6.096422 21.337477 9.144633 0 0 0 |
| 455 |
417 pv 12.192844 21.337477 9.144633 0 0 0 |
| 456 |
418 pv 18.289266 21.337477 9.144633 0 0 0 |
| 457 |
419 pv 24.385688 21.337477 9.144633 0 0 0 |
| 458 |
420 pv 0 27.433899 9.144633 0 0 0 |
| 459 |
421 pv 6.096422 27.433899 9.144633 0 0 0 |
| 460 |
422 pv 12.192844 27.433899 9.144633 0 0 0 |
| 461 |
423 pv 18.289266 27.433899 9.144633 0 0 0 |
| 462 |
424 pv 24.385688 27.433899 9.144633 0 0 0 |
| 463 |
425 pv 0 3.048211 15.241055 0 0 0 |
| 464 |
426 pv 6.096422 3.048211 15.241055 0 0 0 |
| 465 |
427 pv 12.192844 3.048211 15.241055 0 0 0 |
| 466 |
428 pv 18.289266 3.048211 15.241055 0 0 0 |
| 467 |
429 pv 24.385688 3.048211 15.241055 0 0 0 |
| 468 |
430 pv 0 9.144633 15.241055 0 0 0 |
| 469 |
431 pv 6.096422 9.144633 15.241055 0 0 0 |
| 470 |
432 pv 12.192844 9.144633 15.241055 0 0 0 |
| 471 |
433 pv 18.289266 9.144633 15.241055 0 0 0 |
| 472 |
434 pv 24.385688 9.144633 15.241055 0 0 0 |
| 473 |
435 pv 0 15.241055 15.241055 0 0 0 |
| 474 |
436 pv 6.096422 15.241055 15.241055 0 0 0 |
| 475 |
437 pv 12.192844 15.241055 15.241055 0 0 0 |
| 476 |
438 pv 18.289266 15.241055 15.241055 0 0 0 |
| 477 |
439 pv 24.385688 15.241055 15.241055 0 0 0 |
| 478 |
440 pv 0 21.337477 15.241055 0 0 0 |
| 479 |
441 pv 6.096422 21.337477 15.241055 0 0 0 |
| 480 |
442 pv 12.192844 21.337477 15.241055 0 0 0 |
| 481 |
443 pv 18.289266 21.337477 15.241055 0 0 0 |
| 482 |
444 pv 24.385688 21.337477 15.241055 0 0 0 |
| 483 |
445 pv 0 27.433899 15.241055 0 0 0 |
| 484 |
446 pv 6.096422 27.433899 15.241055 0 0 0 |
| 485 |
447 pv 12.192844 27.433899 15.241055 0 0 0 |
| 486 |
448 pv 18.289266 27.433899 15.241055 0 0 0 |
| 487 |
449 pv 24.385688 27.433899 15.241055 0 0 0 |
| 488 |
450 pv 0 3.048211 21.337477 0 0 0 |
| 489 |
451 pv 6.096422 3.048211 21.337477 0 0 0 |
| 490 |
452 pv 12.192844 3.048211 21.337477 0 0 0 |
| 491 |
453 pv 18.289266 3.048211 21.337477 0 0 0 |
| 492 |
454 pv 24.385688 3.048211 21.337477 0 0 0 |
| 493 |
455 pv 0 9.144633 21.337477 0 0 0 |
| 494 |
456 pv 6.096422 9.144633 21.337477 0 0 0 |
| 495 |
457 pv 12.192844 9.144633 21.337477 0 0 0 |
| 496 |
458 pv 18.289266 9.144633 21.337477 0 0 0 |
| 497 |
459 pv 24.385688 9.144633 21.337477 0 0 0 |
| 498 |
460 pv 0 15.241055 21.337477 0 0 0 |
| 499 |
461 pv 6.096422 15.241055 21.337477 0 0 0 |
| 500 |
462 pv 12.192844 15.241055 21.337477 0 0 0 |
| 501 |
463 pv 18.289266 15.241055 21.337477 0 0 0 |
| 502 |
464 pv 24.385688 15.241055 21.337477 0 0 0 |
| 503 |
465 pv 0 21.337477 21.337477 0 0 0 |
| 504 |
466 pv 6.096422 21.337477 21.337477 0 0 0 |
| 505 |
467 pv 12.192844 21.337477 21.337477 0 0 0 |
| 506 |
468 pv 18.289266 21.337477 21.337477 0 0 0 |
| 507 |
469 pv 24.385688 21.337477 21.337477 0 0 0 |
| 508 |
470 pv 0 27.433899 21.337477 0 0 0 |
| 509 |
471 pv 6.096422 27.433899 21.337477 0 0 0 |
| 510 |
472 pv 12.192844 27.433899 21.337477 0 0 0 |
| 511 |
473 pv 18.289266 27.433899 21.337477 0 0 0 |
| 512 |
474 pv 24.385688 27.433899 21.337477 0 0 0 |
| 513 |
475 pv 0 3.048211 27.433899 0 0 0 |
| 514 |
476 pv 6.096422 3.048211 27.433899 0 0 0 |
| 515 |
477 pv 12.192844 3.048211 27.433899 0 0 0 |
| 516 |
478 pv 18.289266 3.048211 27.433899 0 0 0 |
| 517 |
479 pv 24.385688 3.048211 27.433899 0 0 0 |
| 518 |
480 pv 0 9.144633 27.433899 0 0 0 |
| 519 |
481 pv 6.096422 9.144633 27.433899 0 0 0 |
| 520 |
482 pv 12.192844 9.144633 27.433899 0 0 0 |
| 521 |
483 pv 18.289266 9.144633 27.433899 0 0 0 |
| 522 |
484 pv 24.385688 9.144633 27.433899 0 0 0 |
| 523 |
485 pv 0 15.241055 27.433899 0 0 0 |
| 524 |
486 pv 6.096422 15.241055 27.433899 0 0 0 |
| 525 |
487 pv 12.192844 15.241055 27.433899 0 0 0 |
| 526 |
488 pv 18.289266 15.241055 27.433899 0 0 0 |
| 527 |
489 pv 24.385688 15.241055 27.433899 0 0 0 |
| 528 |
490 pv 0 21.337477 27.433899 0 0 0 |
| 529 |
491 pv 6.096422 21.337477 27.433899 0 0 0 |
| 530 |
492 pv 12.192844 21.337477 27.433899 0 0 0 |
| 531 |
493 pv 18.289266 21.337477 27.433899 0 0 0 |
| 532 |
494 pv 24.385688 21.337477 27.433899 0 0 0 |
| 533 |
495 pv 0 27.433899 27.433899 0 0 0 |
| 534 |
496 pv 6.096422 27.433899 27.433899 0 0 0 |
| 535 |
497 pv 12.192844 27.433899 27.433899 0 0 0 |
| 536 |
498 pv 18.289266 27.433899 27.433899 0 0 0 |
| 537 |
499 pv 24.385688 27.433899 27.433899 0 0 0 |
| 538 |
</StuntDoubles> |
| 539 |
</Snapshot> |
| 540 |
</OpenMD> |
