| 8 |
|
|
| 9 |
|
initialConfig = "./ssde.in"; |
| 10 |
|
|
| 11 |
< |
ensemble = NVE; |
| 11 |
> |
ensemble = NVT; |
| 12 |
|
forceField = "DUFF"; |
| 13 |
|
electrostaticSummationMethod = "none"; |
| 14 |
|
cutoffRadius = 9.0; |
| 15 |
|
switchingRadius = 7.7; |
| 16 |
|
|
| 17 |
< |
targetTemp = 300; |
| 17 |
> |
targetTemp =2.0; |
| 18 |
|
targetPressure = 1.0; |
| 19 |
|
|
| 20 |
|
tauThermostat = 1e3; |
| 21 |
|
tauBarostat = 1e4; |
| 22 |
|
|
| 23 |
|
dt = 2.0; |
| 24 |
< |
runTime = 3e3; |
| 24 |
> |
runTime = 5e4; |
| 25 |
|
useInitialTime = "false"; |
| 26 |
|
useInitialExtendedSystemState = "false"; |
| 27 |
|
|
| 28 |
|
//tempSet = "true"; |
| 29 |
|
//thermalTime = 10; |
| 30 |
< |
sampleTime = 100; |
| 31 |
< |
statusTime = 2; |
| 30 |
> |
sampleTime = 1000; |
| 31 |
> |
statusTime = 10; |
