# | Line 1 | Line 1 | |
---|---|---|
1 | #include "water.md" | |
2 | ||
3 | < | nComponents = 2; |
3 | > | |
4 | component{ | |
5 | type = "Cl-"; | |
6 | nMol = 1; | |
# | Line 14 | Line 14 | forceField = "WATER"; | |
14 | ||
15 | ||
16 | ensemble = NVT; | |
17 | < | forceField = "WATER"; |
18 | < | useReactionField = "false"; |
17 | > | forceField = "DUFF"; |
18 | > | electrostaticSummationMethod = "none"; |
19 | dielectric = 80.0; | |
20 | cutoffRadius = 9.0; | |
21 | switchingRadius = 7.8; | |
22 | ||
23 | – | density = 0.0334; |
23 | ||
24 | + | |
25 | targetTemp = 0.001; | |
26 | targetPressure = 1.0; | |
27 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |