| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
#include "water.md" |
| 5 |
|
| 6 |
component{ |
| 7 |
type = "SSD_E"; |
| 8 |
nMol = 1; |
| 9 |
} |
| 10 |
component{ |
| 11 |
type = "Au"; |
| 12 |
nMol = 600; |
| 13 |
} |
| 14 |
|
| 15 |
targetTemp = 1.0; |
| 16 |
targetPressure = 1.0; |
| 17 |
|
| 18 |
forceField = "MnM"; |
| 19 |
//forceFieldFileName = "SuttonChen.QSC.frc"; |
| 20 |
//forceFieldVariant="QSC"; |
| 21 |
|
| 22 |
ensemble = "NVT"; |
| 23 |
dt = 1.0; |
| 24 |
runTime = 1e3; |
| 25 |
|
| 26 |
thermalTime = 400.0; |
| 27 |
sampleTime = 10.0; |
| 28 |
statusTime = 1; |
| 29 |
seed = 985456376; |
| 30 |
|
| 31 |
tempSet="true"; |
| 32 |
useInitialExtendedSystemState="false"; |
| 33 |
useInitialTime="false"; |
| 34 |
tauThermostat = 1E3; |
| 35 |
tauBarostat = 5E3; |
| 36 |
|
| 37 |
cutoffRadius = 10.0; |
| 38 |
switchingRadius = 6.0; |
| 39 |
|
| 40 |
|
| 41 |
|
| 42 |
|
| 43 |
|
| 44 |
</MetaData> |
| 45 |
<Snapshot> |
| 46 |
<FrameData> |
| 47 |
Time: 10000 |
| 48 |
Hmat: {{ 24.9848, 0, 0 }, { 0, 28.85, 0 }, { 0, 0, 10000 }} |
| 49 |
Thermostat: -8.594901926e-05 , 2.697057281 |
| 50 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 51 |
</FrameData> |
| 52 |
<StuntDoubles> |
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594 pv -13.30814243 5.77340511 44.70540982 3.187677e-06 1.945791e-05 8.738022e-05 |
| 648 |
595 pv -11.65966118 5.766036825 47.00673205 -1.922044e-04 -2.829604e-04 4.717071e-05 |
| 649 |
596 pv -11.67975357 2.88607486 47.00934735 -4.696723e-05 -1.468835e-04 -5.672234e-05 |
| 650 |
597 pv -13.31303708 11.53548713 44.72843094 -1.804322e-04 1.013634e-04 -1.438739e-04 |
| 651 |
598 pv -11.61256984 11.55506945 46.97845191 -4.666811e-05 2.483237e-04 -1.262632e-04 |
| 652 |
599 pv -11.63674081 8.682669121 46.96889495 1.241208e-04 -4.467199e-04 7.719334e-05 |
| 653 |
600 pv 7.504273132 -13.00941652 35.46463126 7.459805e-05 -3.163064e-04 -2.533803e-04 |
| 654 |
</StuntDoubles> |
| 655 |
</Snapshot> |
| 656 |
</OOPSE> |
