| # | Line 8 | Line 8 | ensemble = NVE; | |
|---|---|---|
| 8 | ||
| 9 | initialConfig = "./ssdrf.in"; | |
| 10 | ||
| 11 | < | ensemble = NVE; |
| 12 | < | forceField = "WATER"; |
| 13 | < | electrostaticSummationMethod = "none"; |
| 11 | > | ensemble = nve; |
| 12 | > | forceField = "DUFF"; |
| 13 | > | electrostaticSummationMethod = "reaction_field"; |
| 14 | dielectric = 80.0; | |
| 15 | cutoffRadius = 9.0; | |
| 16 | switchingRadius = 7.7; | |
| # | Line 28 | Line 28 | sampleTime = 1000; | |
| 28 | ||
| 29 | //tempSet = "true"; | |
| 30 | //thermalTime = 10; | |
| 31 | < | sampleTime = 1000; |
| 32 | < | statusTime = 100; |
| 31 | > | sampleTime = 100; |
| 32 | > | statusTime = 10; |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |