| # | Line 10 | Line 10 | forceField = "WATER"; | |
|---|---|---|
| 10 | ||
| 11 | ||
| 12 | ensemble = NVT; | |
| 13 | < | forceField = "WATER"; |
| 14 | < | useReactionField = "false"; |
| 13 | > | forceField = "DUFF"; |
| 14 | > | electrostaticSummationMethod = "none"; |
| 15 | dielectric = 80.0; | |
| 16 | cutoffRadius = 9.0; | |
| 17 | switchingRadius = 7.8; | |
| # | Line 27 | Line 27 | sampleTime = 3e4; | |
| 27 | dt = 1.0; | |
| 28 | runTime = 1e5; | |
| 29 | ||
| 30 | < | sampleTime = 3e4; |
| 31 | < | statusTime = 1; |
| 30 | > | sampleTime = 1e2; |
| 31 | > | statusTime = 10; |
| 32 | useInitialTime = "false"; | |
| 33 | useInitialExtendedSystemState = "false"; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |