| # | 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; |
| 3 | component{ | |
| 4 | type = "SSD_E"; | |
| 5 | nMol = 500; | |
| # | Line 33 | Line 14 | dielectric = 80.0; | |
| 14 | ensemble = NVT; | |
| 15 | forceField = "DUFF"; | |
| 16 | electrostaticSummationMethod = "none"; | |
| 17 | < | dielectric = 80.0; |
| 17 | > | electrostaticScreeningMethod = "undamped"; |
| 18 | > | dampingAlpha = 0.20; |
| 19 | cutoffRadius = 10.5; | |
| 20 | switchingRadius = 8.925; | |
| 21 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |