# | Line 1 | Line 1 | |
---|---|---|
1 | #include "water.md" | |
2 | ||
3 | – | molecule{ |
4 | – | name = "Cl-"; |
5 | – | nAtoms = 1; |
6 | – | atom[0]{ |
7 | – | type = "Cl-"; |
8 | – | position(0.0, 0.0, 0.0); |
9 | – | } |
10 | – | } |
11 | – | |
12 | – | molecule{ |
13 | – | name = "Na+"; |
14 | – | nAtoms = 1; |
15 | – | atom[0]{ |
16 | – | type = "Na+"; |
17 | – | position(0.0, 0.0, 0.0); |
18 | – | } |
19 | – | } |
20 | – | |
21 | – | nComponents = 2; |
3 | component{ | |
4 | type = "SSD_E"; | |
5 | nMol = 500; | |
# | Line 33 | Line 14 | dielectric = 80.0; | |
14 | ensemble = NVT; | |
15 | forceField = "DUFF"; | |
16 | electrostaticSummationMethod = "none"; | |
17 | < | dielectric = 80.0; |
17 | > | electrostaticScreeningMethod = "undamped"; |
18 | > | dampingAlpha = 0.20; |
19 | cutoffRadius = 10.5; | |
20 | switchingRadius = 8.925; | |
21 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |