| # | Line 2 | Line 2 | component{ | |
|---|---|---|
| 2 | ||
| 3 | nComponents = 1; | |
| 4 | component{ | |
| 5 | < | type = "SSD_water"; |
| 5 | > | type = "SSD"; |
| 6 | nMol = 256; | |
| 7 | } | |
| 8 | ||
| 9 | initialConfig = "./init_ssd.eor"; | |
| 10 | ||
| 11 | < | ensemble = NVE; |
| 11 | > | ensemble = NPTi; |
| 12 | forceField = "DUFF"; | |
| 13 | useReactionField = "false"; | |
| 14 | dielectric = 80.0; | |
| # | Line 24 | Line 24 | runTime = 1e2; | |
| 24 | tauBarostat = 1e4; | |
| 25 | ||
| 26 | dt = 2.0; | |
| 27 | < | runTime = 1e2; |
| 27 | > | runTime = 1e3; |
| 28 | ||
| 29 | < | sampleTime = 1; |
| 29 | > | sampleTime = 200; |
| 30 | statusTime = 2; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |