1 |
<OOPSE version=4> |
2 |
<MetaData> |
3 |
#include "water.md" |
4 |
#include "metals.md" |
5 |
|
6 |
component{ |
7 |
type = "SSD_E"; |
8 |
nMol = 1; |
9 |
} |
10 |
component{ |
11 |
type = "Au"; |
12 |
nMol = 1; |
13 |
} |
14 |
|
15 |
//minimizer = CG; |
16 |
//minimizerMaxIter = 5000; |
17 |
//minimizerWriteFrq = 1; |
18 |
//minimizerStepSize = 0.1; |
19 |
|
20 |
ensemble = NVT; |
21 |
targetTemp = 10.0; |
22 |
tauThermostat = 1000.0; |
23 |
//tempSet = "true"; |
24 |
//thermalTime = 100.0; |
25 |
forceField = "MnM"; |
26 |
//electrostaticSummationMethod = "shifted_Force"; |
27 |
//dielectric = 80.0; |
28 |
cutoffRadius = 25.0; |
29 |
switchingRadius = 20.0; |
30 |
dt = 1; |
31 |
runTime = 1e4; |
32 |
sampleTime = 10; |
33 |
statusTime = 10; |
34 |
|
35 |
</MetaData> |
36 |
<Snapshot> |
37 |
<FrameData> |
38 |
Time: 10000 |
39 |
Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }} |
40 |
Thermostat: 0.136949 , 1115.21 |
41 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
42 |
</FrameData> |
43 |
<StuntDoubles> |
44 |
0 pvqj -2.821584235 -3.45911795 -2.048658245 -1.493914e-03 -9.573049e-04 9.328191e-04 7.128266e-02 -4.725419e-01 8.552692e-01 2.003438e-01 1.633433e-03 -7.549648e-03 5.201663e-04 |
45 |
1 pv -5.173054631 -4.490862284 2.929414839 1.366366e-04 8.755717e-05 -8.531764e-05 |
46 |
</StuntDoubles> |
47 |
</Snapshot> |
48 |
</OOPSE> |