| # | Line 11 | Line 11 | dielectric = 80.0; | |
|---|---|---|
| 11 | ensemble = NVE; | |
| 12 | forceField = "DUFF"; | |
| 13 | electrostaticSummationMethod = "none"; | |
| 14 | – | dielectric = 80.0; |
| 14 | cutoffRadius = 9.0; | |
| 15 | < | switchingRadius = 7.8; |
| 17 | < | switchingFunctionType = "fifth_order_polynomial"; |
| 15 | > | switchingRadius = 7.65; |
| 16 | ||
| 19 | – | |
| 20 | – | |
| 17 | targetTemp = 300; | |
| 18 | targetPressure = 1.0; | |
| 19 | ||
| # | Line 25 | Line 21 | runTime = 1e5; | |
| 21 | tauBarostat = 1e4; | |
| 22 | ||
| 23 | dt = 2.0; | |
| 24 | < | runTime = 1e5; |
| 24 | > | runTime = 1e4; |
| 25 | ||
| 26 | //tempSet = "true"; | |
| 27 | //thermalTime = 200; | |
| 28 | < | sampleTime = 1000; |
| 28 | > | sampleTime = 100; |
| 29 | statusTime = 10; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |