| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
2 |
#include "water.md" |
| 4 |
|
|
|
| 5 |
tim |
790 |
|
| 6 |
gezelter |
2 |
component{ |
| 7 |
|
|
type = "TIP4P"; |
| 8 |
|
|
nMol = 2; |
| 9 |
|
|
} |
| 10 |
|
|
|
| 11 |
gezelter |
1746 |
minimizer { |
| 12 |
|
|
useMinimizer = true; |
| 13 |
|
|
method = CG; |
| 14 |
|
|
maxIterations = 5000; |
| 15 |
|
|
} |
| 16 |
gezelter |
2 |
|
| 17 |
chrisfen |
627 |
forceField = "DUFF"; |
| 18 |
chrisfen |
612 |
electrostaticSummationMethod = "none"; |
| 19 |
gezelter |
2 |
dielectric = 80.0; |
| 20 |
|
|
cutoffRadius = 12.0; |
| 21 |
|
|
switchingRadius = 9.0; |
| 22 |
chrisfen |
1028 |
</MetaData> |
| 23 |
|
|
<Snapshot> |
| 24 |
|
|
<FrameData> |
| 25 |
|
|
Time: 10000 |
| 26 |
|
|
Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }} |
| 27 |
|
|
Thermostat: 0.136949 , 1115.21 |
| 28 |
|
|
</FrameData> |
| 29 |
|
|
<StuntDoubles> |
| 30 |
|
|
0 pvqj -2.2274 -2.572 -2.8204 0.000000e+00 0.000000e+00 -0.000000e+00 -1.195100e-01 8.567900e-01 2.295800e-01 4.460100e-01 2.200000e-05 -2.700000e-05 7.000000e-06 |
| 31 |
|
|
1 pvqj -2.2274 -2.572 0 -0.000000e+00 -0.000000e+00 0.000000e+00 3.998900e-01 7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06 |
| 32 |
|
|
</StuntDoubles> |
| 33 |
|
|
</Snapshot> |
| 34 |
gezelter |
1390 |
</OpenMD> |
