# | Line 2 | Line 2 | molecule{ | |
---|---|---|
2 | ||
3 | molecule{ | |
4 | name = "Cl-"; | |
5 | < | nAtoms = 1; |
5 | > | |
6 | atom[0]{ | |
7 | type = "Cl-"; | |
8 | position(0.0, 0.0, 0.0); | |
# | Line 11 | Line 11 | molecule{ | |
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; | |
# | Line 32 | Line 32 | useReactionField = "false"; | |
32 | ||
33 | ensemble = NVT; | |
34 | forceField = "DUFF"; | |
35 | < | useReactionField = "false"; |
35 | > | electrostaticSummationMethod = "none"; |
36 | dielectric = 80.0; | |
37 | cutoffRadius = 10.5; | |
38 | switchingRadius = 8.925; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |