| # | Line 10 | Line 10 | electrostaticSummationMethod = "none"; | |
|---|---|---|
| 10 | ||
| 11 | ensemble = NVT; | |
| 12 | forceField = "DUFF"; | |
| 13 | < | electrostaticSummationMethod = "none"; |
| 13 | > | electrostaticSummationMethod = "shifted_force"; |
| 14 | dielectric = 80.0; | |
| 15 | cutoffRadius = 9.0; | |
| 16 | switchingRadius = 7.7; | |
| 17 | ||
| 18 | – | |
| 19 | – | |
| 18 | targetTemp = 200; | |
| 19 | targetPressure = 1.0; | |
| 20 | ||
| # | Line 31 | Line 29 | statusTime = 2; | |
| 29 | //tempSet = "true"; | |
| 30 | //thermalTime = 10; | |
| 31 | sampleTime = 100; | |
| 32 | < | statusTime = 2; |
| 32 | > | statusTime = 20; |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |