| 1 |
gezelter |
3088 |
<OOPSE version=4> |
| 2 |
|
|
<MetaData> |
| 3 |
|
|
#include "metals.md" |
| 4 |
|
|
|
| 5 |
|
|
|
| 6 |
|
|
component{ |
| 7 |
|
|
type = "Cu"; |
| 8 |
|
|
nMol = 1; |
| 9 |
|
|
} |
| 10 |
|
|
|
| 11 |
|
|
component{ |
| 12 |
|
|
type = "Au"; |
| 13 |
|
|
nMol = 14; |
| 14 |
|
|
} |
| 15 |
|
|
|
| 16 |
|
|
|
| 17 |
|
|
|
| 18 |
|
|
forceField = "SC"; |
| 19 |
|
|
forceFieldFileName = "SuttonChen.QSC.frc"; |
| 20 |
|
|
targetTemp = 300.0; |
| 21 |
|
|
|
| 22 |
|
|
|
| 23 |
|
|
ensemble = "LANGEVINDYNAMICS"; |
| 24 |
|
|
langevinBufferRadius = 18.0; |
| 25 |
|
|
frozenBufferRadius = 30.0; |
| 26 |
|
|
viscosity=0.00890; |
| 27 |
|
|
|
| 28 |
|
|
dt = 4.0; |
| 29 |
|
|
runTime = 1.5e6; |
| 30 |
|
|
|
| 31 |
|
|
usePeriodicBoundaryConditions = "false"; |
| 32 |
|
|
|
| 33 |
|
|
sampleTime = 10000.0; |
| 34 |
|
|
statusTime = 1000.0; |
| 35 |
|
|
thermalTime = 20.0; |
| 36 |
|
|
tempSet = "false"; |
| 37 |
|
|
</MetaData> |
| 38 |
|
|
<Snapshot> |
| 39 |
|
|
<FrameData> |
| 40 |
|
|
Time: 1000000 |
| 41 |
|
|
Hmat: {{ 30.85, 0, 0 }, { 0, 30.85, 0 }, { 0, 0, 30.85 }} |
| 42 |
|
|
Thermostat: 0 , 0 |
| 43 |
|
|
</FrameData> |
| 44 |
|
|
<StuntDoubles> |
| 45 |
gezelter |
3089 |
0 pv 0.000000 0.000000 0.000000 0.0 0.0 0.0 |
| 46 |
|
|
1 pv -2.020000 -2.020000 -2.020000 0.0 0.0 0.0 |
| 47 |
|
|
2 pv -2.02000 -2.020000 2.020000 0.0 0.0 0.0 |
| 48 |
|
|
3 pv -2.02000 2.020000 -2.020000 0.0 0.0 0.0 |
| 49 |
|
|
4 pv -2.02000 2.020000 2.020000 0.0 0.0 0.0 |
| 50 |
|
|
5 pv 2.02000 -2.020000 -2.020000 0.0 0.0 0.0 |
| 51 |
|
|
6 pv 2.02000 -2.020000 2.020000 0.0 0.0 0.0 |
| 52 |
|
|
7 pv 2.02000 2.020000 -2.020000 0.0 0.0 0.0 |
| 53 |
|
|
8 pv 2.02000 2.020000 2.020000 0.0 0.0 0.0 |
| 54 |
|
|
9 pv 4.04000 0.000000 0.000000 0.0 0.0 0.0 |
| 55 |
|
|
10 pv -4.04000 0.000000 0.000000 0.0 0.0 0.0 |
| 56 |
|
|
11 pv 0.000000 4.04000 0.000000 0.0 0.0 0.0 |
| 57 |
|
|
12 pv 0.000000 -4.04000 0.000000 0.0 0.0 0.0 |
| 58 |
|
|
13 pv 0.000000 0.000000 4.04000 0.0 0.0 0.0 |
| 59 |
|
|
14 pv 0.000000 0.000000 -4.04000 0.0 0.0 0.0 |
| 60 |
gezelter |
3088 |
</StuntDoubles> |
| 61 |
|
|
</Snapshot> |
| 62 |
gezelter |
3089 |
</OOPSE> |
