| # | Line 8 | Line 8 | ensemble = NVE; | |
|---|---|---|
| 8 | ||
| 9 | initialConfig = "./ssde.in"; | |
| 10 | ||
| 11 | < | ensemble = NVE; |
| 11 | > | ensemble = NPTi; |
| 12 | forceField = "DUFF"; | |
| 13 | electrostaticSummationMethod = "shifted_potential"; | |
| 14 | dielectric = 80.0; | |
| # | Line 22 | Line 22 | runTime = 1e3; | |
| 22 | tauBarostat = 1e4; | |
| 23 | ||
| 24 | dt = 2.0; | |
| 25 | < | runTime = 1e3; |
| 25 | > | runTime = 1e4; |
| 26 | useInitialTime = "false"; | |
| 27 | useInitialExtendedSystemState = "false"; | |
| 28 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |