| 2 |
|
|
| 3 |
|
nComponents = 1; |
| 4 |
|
component{ |
| 5 |
< |
type = "SSD_water"; |
| 5 |
> |
type = "SSD"; |
| 6 |
|
nMol = 256; |
| 7 |
|
} |
| 8 |
|
|
| 9 |
|
initialConfig = "./init_ssd.eor"; |
| 10 |
|
|
| 11 |
< |
ensemble = NPTf; |
| 11 |
> |
ensemble = NPTi; |
| 12 |
|
forceField = "DUFF"; |
| 13 |
|
useReactionField = "false"; |
| 14 |
|
dielectric = 80.0; |
| 15 |
< |
electrostaticCutoffRadius = 9.0; |
| 16 |
< |
electrostaticSkinThickness = 1.2; |
| 15 |
> |
cutoffRadius = 9.0; |
| 16 |
> |
switchingRadius = 7.8; |
| 17 |
|
|
| 18 |
|
density = 0.0334; |
| 19 |
|
|
| 24 |
|
tauBarostat = 1e4; |
| 25 |
|
|
| 26 |
|
dt = 2.0; |
| 27 |
< |
runTime = 250000; |
| 27 |
> |
runTime = 1e3; |
| 28 |
|
|
| 29 |
< |
sampleTime = 1000; |
| 29 |
> |
sampleTime = 200; |
| 30 |
|
statusTime = 2; |
