| 10 |
|
|
| 11 |
|
ensemble = NVE; |
| 12 |
|
forceField = "DUFF"; |
| 13 |
< |
electrostaticSummationMethod = "none" |
| 13 |
> |
electrostaticSummationMethod = "shifted_force"; |
| 14 |
> |
electrostaticScreeningMethod = "damped"; |
| 15 |
|
dielectric = 80.0; |
| 16 |
+ |
dampingAlpha = 0.12; |
| 17 |
|
cutoffRadius = 9.0; |
| 18 |
|
switchingRadius = 7.7; |
| 19 |
|
|
| 24 |
|
tauBarostat = 1e4; |
| 25 |
|
|
| 26 |
|
dt = 2.0; |
| 27 |
< |
runTime = 1e4; |
| 27 |
> |
runTime = 1e3; |
| 28 |
|
useInitialTime = "false"; |
| 29 |
|
useInitialExtendedSystemState = "false"; |
| 30 |
|
|
| 31 |
|
//tempSet = "true"; |
| 32 |
|
//thermalTime = 10; |
| 33 |
< |
sampleTime = 1000; |
| 34 |
< |
statusTime = 100; |
| 33 |
> |
sampleTime = 100; |
| 34 |
> |
statusTime = 2; |
| 35 |
> |
dumpForceVector = "true"; |
