| # | 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; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |