10 |
|
|
11 |
|
ensemble = NVE; |
12 |
|
forceField = "DUFF"; |
13 |
< |
electrostaticSummationMethod = "none"; |
14 |
< |
dielectric = 80.0; |
13 |
> |
//electrostaticSummationMethod = "reaction_field"; |
14 |
> |
//dielectric = 80.0; |
15 |
|
cutoffRadius = 9.0; |
16 |
|
switchingRadius = 7.7; |
17 |
|
|
22 |
|
tauBarostat = 1e4; |
23 |
|
|
24 |
|
dt = 2.0; |
25 |
< |
runTime = 1e4; |
25 |
> |
runTime = 5e2; |
26 |
|
useInitialTime = "false"; |
27 |
|
useInitialExtendedSystemState = "false"; |
28 |
|
|
29 |
|
//tempSet = "true"; |
30 |
|
//thermalTime = 10; |
31 |
< |
sampleTime = 1000; |
32 |
< |
statusTime = 100; |
31 |
> |
sampleTime = 100; |
32 |
> |
statusTime = 2; |