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chuckv |
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<OOPSE version=4> |
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<MetaData> |
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#include "metals.md" |
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component{ |
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type = "Au"; |
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nMol = 600; |
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} |
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targetTemp = 10.0; |
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targetPressure = 1.0; |
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forceField = "SC"; |
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forceFieldFileName = "SuttonChen.QSC.frc"; |
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//forceFieldVariant="QSC"; |
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ensemble = "NVT"; |
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dt = 4.0; |
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runTime = 1e4; |
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thermalTime = 400.0; |
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sampleTime = 10.0; |
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seed = 985456376; |
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tempSet="true"; |
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useInitialExtendedSystemState="false"; |
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useInitialTime="false"; |
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tauThermostat = 1E3; |
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tauBarostat = 5E3; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 0 |
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Hmat: {{ 24.9848, 0, 0 }, { 0, 28.85, 0 }, { 0, 0, 10000 }} |
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</FrameData> |
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<StuntDoubles> |
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540 pv -11.66 2.885 40.045 0.000000e+00 0.000000e+00 0.000000e+00 |
579 |
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541 pv -12.492 4.327 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
580 |
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|
542 pv -9.994 2.885 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
581 |
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|
543 pv -12.492 1.442 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
582 |
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|
544 pv -9.994 0 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
583 |
|
|
545 pv -10.827 1.442 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
584 |
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|
546 pv -8.328 0 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
585 |
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|
547 pv -10.827 -1.442 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
586 |
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|
548 pv -8.328 -2.885 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
587 |
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|
549 pv -9.161 -1.442 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
588 |
|
|
550 pv -6.663 -2.885 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
589 |
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|
551 pv -9.161 -4.327 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
590 |
|
|
552 pv -6.663 -5.77 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
591 |
|
|
553 pv -13.325 11.54 37.689 0.000000e+00 0.000000e+00 0.000000e+00 |
592 |
|
|
554 pv -11.66 11.54 40.045 0.000000e+00 0.000000e+00 0.000000e+00 |
593 |
|
|
555 pv -11.66 8.655 40.045 0.000000e+00 0.000000e+00 0.000000e+00 |
594 |
|
|
556 pv -12.492 10.097 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
595 |
|
|
557 pv -9.994 8.655 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
596 |
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|
558 pv -12.492 7.212 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
597 |
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559 pv -9.994 5.77 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
598 |
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|
560 pv -10.827 7.212 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
599 |
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|
561 pv -8.328 5.77 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
600 |
|
|
562 pv -10.827 4.327 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
601 |
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563 pv -8.328 2.885 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
602 |
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564 pv -9.161 4.327 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
603 |
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565 pv -6.663 2.885 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
604 |
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566 pv -9.161 1.442 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
605 |
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567 pv -6.663 0 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
606 |
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568 pv -12.492 12.982 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
607 |
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569 pv -9.994 11.54 42.401 0.000000e+00 0.000000e+00 0.000000e+00 |
608 |
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570 pv -10.827 12.982 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
609 |
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571 pv -8.328 11.54 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
610 |
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572 pv -10.827 10.097 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
611 |
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|
573 pv -8.328 8.655 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
612 |
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574 pv -9.161 10.097 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
613 |
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575 pv -6.663 8.655 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
614 |
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576 pv -9.161 7.212 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
615 |
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577 pv -6.663 5.77 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
616 |
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|
578 pv -9.161 12.982 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
617 |
|
|
579 pv -6.663 11.54 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
618 |
|
|
580 pv -13.325 -14.425 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
619 |
|
|
581 pv -13.325 -8.655 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
620 |
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|
582 pv -13.325 -11.54 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
621 |
|
|
583 pv -11.66 -11.54 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
622 |
|
|
584 pv -11.66 -14.425 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
623 |
|
|
585 pv -13.325 -2.885 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
624 |
|
|
586 pv -13.325 -5.77 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
625 |
|
|
587 pv -11.66 -5.77 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
626 |
|
|
588 pv -11.66 -8.655 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
627 |
|
|
589 pv -13.325 2.885 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
628 |
|
|
590 pv -13.325 0 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
629 |
|
|
591 pv -11.66 0 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
630 |
|
|
592 pv -11.66 -2.885 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
631 |
|
|
593 pv -13.325 8.655 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
632 |
|
|
594 pv -13.325 5.77 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
633 |
|
|
595 pv -11.66 5.77 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
634 |
|
|
596 pv -11.66 2.885 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
635 |
|
|
597 pv -13.325 11.54 44.756 0.000000e+00 0.000000e+00 0.000000e+00 |
636 |
|
|
598 pv -11.66 11.54 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
637 |
|
|
599 pv -11.66 8.655 47.112 0.000000e+00 0.000000e+00 0.000000e+00 |
638 |
|
|
</StuntDoubles> |
639 |
|
|
</Snapshot> |
640 |
|
|
</OOPSE> |