# | 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; | |
22 | component{ | |
23 | type = "SSD_E"; | |
# | 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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