# | Line 1 | Line 1 | |
---|---|---|
1 | #include "water.md" | |
2 | ||
3 | < | nComponents = 2; |
3 | > | molecule{ |
4 | > | name = "Cl-"; |
5 | > | |
6 | > | atom[0]{ |
7 | > | type = "Cl-"; |
8 | > | position(0.0, 0.0, 0.0); |
9 | > | } |
10 | > | } |
11 | > | |
12 | > | molecule{ |
13 | > | name = "Na+"; |
14 | > | |
15 | > | atom[0]{ |
16 | > | type = "Na+"; |
17 | > | position(0.0, 0.0, 0.0); |
18 | > | } |
19 | > | } |
20 | > | |
21 | > | |
22 | component{ | |
23 | type = "SSD_E"; | |
24 | nMol = 500; | |
# | Line 14 | 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; |
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+ | Added lines |
< | Changed lines |
> | Changed lines |