2 |
|
|
3 |
|
molecule{ |
4 |
|
name = "Cl-"; |
5 |
< |
nAtoms = 1; |
5 |
> |
|
6 |
|
atom[0]{ |
7 |
|
type = "Cl-"; |
8 |
|
position(0.0, 0.0, 0.0); |
11 |
|
|
12 |
|
molecule{ |
13 |
|
name = "Na+"; |
14 |
< |
nAtoms = 1; |
14 |
> |
|
15 |
|
atom[0]{ |
16 |
|
type = "Na+"; |
17 |
|
position(0.0, 0.0, 0.0); |
18 |
|
} |
19 |
|
} |
20 |
|
|
21 |
< |
nComponents = 2; |
21 |
> |
|
22 |
|
component{ |
23 |
|
type = "SSD_E"; |
24 |
|
nMol = 500; |
32 |
|
|
33 |
|
ensemble = NVT; |
34 |
|
forceField = "DUFF"; |
35 |
< |
electrostaticSummationMethod = "none" |
36 |
< |
dielectric = 80.0; |
35 |
> |
electrostaticSummationMethod = "shifted_force"; |
36 |
> |
electrostaticScreeningMethod = "damped"; |
37 |
> |
dampingAlpha = 0.20; |
38 |
|
cutoffRadius = 10.5; |
39 |
|
switchingRadius = 8.925; |
40 |
|
|