10 |
|
|
11 |
|
ensemble = NVE; |
12 |
|
forceField = "DUFF"; |
13 |
< |
electrostaticSummationMethod = "shifted_force"; |
14 |
< |
electrostaticScreeningMethod = "damped"; |
13 |
> |
electrostaticSummationMethod = "shifted_potential"; |
14 |
> |
//electrostaticScreeningMethod = "damped"; |
15 |
|
dielectric = 80.0; |
16 |
< |
dampingAlpha = 0.12; |
16 |
> |
dampingAlpha = 0.25; |
17 |
|
cutoffRadius = 9.0; |
18 |
< |
switchingRadius = 7.7; |
18 |
> |
switchingRadius = 9.0; |
19 |
> |
//switchingFunctionType = "fifth_order_polynomial"; |
20 |
|
|
21 |
|
targetTemp = 300; |
22 |
|
targetPressure = 1.0; |
25 |
|
tauBarostat = 1e4; |
26 |
|
|
27 |
|
dt = 2.0; |
28 |
< |
runTime = 1e3; |
28 |
> |
runTime = 5e3; |
29 |
|
useInitialTime = "false"; |
30 |
|
useInitialExtendedSystemState = "false"; |
31 |
|
|
33 |
|
//thermalTime = 10; |
34 |
|
sampleTime = 100; |
35 |
|
statusTime = 2; |
35 |
– |
dumpForceVector = "true"; |