| # | Line 8 | Line 8 | ensemble = NVE; | |
|---|---|---|
| 8 | ||
| 9 | initialConfig = "./init_ssd.eor"; | |
| 10 | ||
| 11 | < | ensemble = NVE; |
| 11 | > | ensemble = NPTf; |
| 12 | forceField = "DUFF"; | |
| 13 | useReactionField = "false"; | |
| 14 | dielectric = 80.0; | |
| 15 | + | electrostaticCutoffRadius = 9.0; |
| 16 | + | electrostaticSkinThickness = 1.2; |
| 17 | ||
| 18 | density = 0.0334; | |
| 19 | ||
| 20 | targetTemp = 300; | |
| 21 | + | targetPressure = 1.0; |
| 22 | ||
| 23 | + | tauThermostat = 1e3; |
| 24 | + | tauBarostat = 1e4; |
| 25 | + | |
| 26 | dt = 2.0; | |
| 27 | < | runTime = 250000; |
| 27 | > | runTime = 20000; |
| 28 | ||
| 29 | sampleTime = 1000; | |
| 30 | < | statusTime = 500; |
| 30 | > | statusTime = 2; |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |