2 |
|
|
3 |
|
nComponents = 2; |
4 |
|
component{ |
5 |
< |
type = "SSD"; |
5 |
> |
type = "Cl-"; |
6 |
|
nMol = 1; |
7 |
|
} |
8 |
|
component{ |
9 |
< |
type = "Cl-"; |
9 |
> |
type = "SSD_E"; |
10 |
|
nMol = 1; |
11 |
|
} |
12 |
|
|
14 |
|
|
15 |
|
|
16 |
|
ensemble = NVT; |
17 |
< |
forceField = "WATER"; |
18 |
< |
useReactionField = "false"; |
17 |
> |
forceField = "DUFF"; |
18 |
> |
electrostaticSummationMethod = "none" |
19 |
|
dielectric = 80.0; |
20 |
|
cutoffRadius = 9.0; |
21 |
|
switchingRadius = 7.8; |
29 |
|
tauBarostat = 1e4; |
30 |
|
|
31 |
|
dt = 1.0; |
32 |
< |
runTime = 1e5; |
32 |
> |
runTime = 1e3; |
33 |
|
|
34 |
< |
sampleTime = 1e2; |
35 |
< |
statusTime = 10; |
34 |
> |
sampleTime = 10; |
35 |
> |
statusTime = 1; |
36 |
|
useInitialTime = "false"; |
37 |
|
useInitialExtendedSystemState = "false"; |
38 |
+ |
|
39 |
+ |
//tempSet = "true"; |
40 |
+ |
//thermalTime = 100; |