| # | 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 | electrostaticSummationMethod = "none" | |
| 32 | ||
| 33 | ensemble = NVT; | |
| 34 | forceField = "DUFF"; | |
| 35 | < | electrostaticSummationMethod = "none" |
| 35 | > | electrostaticSummationMethod = "none"; |
| 36 | dielectric = 80.0; | |
| 37 | cutoffRadius = 10.5; | |
| 38 | switchingRadius = 8.925; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |