| 16 |
|
switchingRadius = 7.65; |
| 17 |
|
|
| 18 |
|
ensemble = "NVE"; |
| 19 |
< |
useRNEMD = true; |
| 20 |
< |
RNEMD_exchangeTime = 50; |
| 21 |
< |
RNEMD_objectSelection = "select Ar"; |
| 22 |
< |
RNEMD_exchangeType = "KineticScale"; |
| 23 |
< |
RNEMD_nBins = 10; |
| 24 |
< |
RNEMD_targetFlux = 1e-3; |
| 19 |
> |
RNEMD { |
| 20 |
> |
useRNEMD = true; |
| 21 |
> |
exchangeTime = 50; |
| 22 |
> |
objectSelection = "select Ar"; |
| 23 |
> |
fluxType = "KE"; |
| 24 |
> |
method = "VSS"; |
| 25 |
> |
outputBins = 30; |
| 26 |
> |
kineticFlux = -2e-9; |
| 27 |
> |
} |
| 28 |
|
dt = 1.0; |
| 29 |
< |
runTime = 1e4; |
| 29 |
> |
runTime = 1e5; |
| 30 |
|
|
| 31 |
|
sampleTime = 2000; |
| 32 |
|
statusTime = 10; |
