10 |
|
|
11 |
|
|
12 |
|
ensemble = NVT; |
13 |
< |
forceField = "WATER"; |
14 |
< |
useReactionField = "false"; |
13 |
> |
forceField = "DUFF"; |
14 |
> |
electrostaticSummationMethod = "none"; |
15 |
|
dielectric = 80.0; |
16 |
|
cutoffRadius = 9.0; |
17 |
< |
switchingRadius = 7.8; |
17 |
> |
switchingRadius = 7.7; |
18 |
|
|
19 |
|
density = 0.0334; |
20 |
|
|
25 |
|
tauBarostat = 1e4; |
26 |
|
|
27 |
|
dt = 1.0; |
28 |
< |
runTime = 1e5; |
28 |
> |
runTime = 1e4; |
29 |
|
|
30 |
< |
sampleTime = 3e4; |
30 |
> |
sampleTime = 1e2; |
31 |
|
statusTime = 1; |
32 |
|
useInitialTime = "false"; |
33 |
|
useInitialExtendedSystemState = "false"; |