| # | Line 11 | Line 11 | cutoffRadius = 9.0; | |
|---|---|---|
| 11 | ensemble = NVE; | |
| 12 | forceField = "DUFF"; | |
| 13 | electrostaticSummationMethod = "none"; | |
| 14 | + | electrostaticScreeningMethod = "undamped"; |
| 15 | + | dampingAlpha = 0.2; |
| 16 | cutoffRadius = 9.0; | |
| 17 | switchingRadius = 7.65; | |
| 18 | ||
| # | Line 21 | Line 23 | runTime = 1e2; | |
| 23 | tauBarostat = 1e4; | |
| 24 | ||
| 25 | dt = 2.0; | |
| 26 | < | runTime = 1e2; |
| 26 | > | runTime = 1e3; |
| 27 | ||
| 28 | //tempSet = "true"; | |
| 29 | //thermalTime = 200; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |