| 1 |
<OpenMD version=1> |
| 2 |
<MetaData> |
| 3 |
#include "water.md" |
| 4 |
|
| 5 |
component{ |
| 6 |
type = "SSDQ"; |
| 7 |
nMol = 2; |
| 8 |
} |
| 9 |
|
| 10 |
ensemble = NVT; |
| 11 |
forceField = "SSDQ"; |
| 12 |
cutoffMethod = "shifted_force"; |
| 13 |
electrostaticScreeningMethod = "damped"; |
| 14 |
cutoffRadius = 12.0; |
| 15 |
dampingAlpha = 0.1; |
| 16 |
|
| 17 |
targetTemp = 0.1; |
| 18 |
targetPressure = 1.0; |
| 19 |
|
| 20 |
tauThermostat = 1e4; |
| 21 |
tauBarostat = 1e4; |
| 22 |
|
| 23 |
dt = 1.0; |
| 24 |
runTime = 1e4; |
| 25 |
|
| 26 |
sampleTime = 1e2; |
| 27 |
statusTime = 10; |
| 28 |
useInitialTime = "false"; |
| 29 |
useInitialExtendedSystemState = "false"; |
| 30 |
</MetaData> |
| 31 |
<Snapshot> |
| 32 |
<FrameData> |
| 33 |
Time: 100000 |
| 34 |
Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 35 |
Thermostat: 0.0413948 , 4187.83 |
| 36 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 37 |
</FrameData> |
| 38 |
<StuntDoubles> |
| 39 |
0 pvqj 1.192654 0.024173 0.011944 -0.000000e+00 0.000000e+00 -0.000000e+00 6.514170e-01 -6.266110e-01 -3.051170e-01 2.998650e-01 0.000000e+00 0.000000e+00 -0.000000e+00 |
| 40 |
1 pvqj 3.837346 -0.024173 -0.011944 0.000000e+00 -0.000000e+00 0.000000e+00 -6.613910e-01 2.582810e-01 -6.644630e-01 2.331120e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
| 41 |
</StuntDoubles> |
| 42 |
</Snapshot> |
| 43 |
</OpenMD> |
