| # | Line 10 | Line 10 | electrostaticSummationMethod = "shifted_force"; | |
|---|---|---|
| 10 | ||
| 11 | ensemble = NVE; | |
| 12 | forceField = "DUFF"; | |
| 13 | < | electrostaticSummationMethod = "shifted_force"; |
| 13 | > | electrostaticSummationMethod = "none"; |
| 14 | //electrostaticScreeningMethod = "damped"; | |
| 15 | dielectric = 80.0; | |
| 16 | < | dampingAlpha = 0.25; |
| 16 | > | dampingAlpha = 0.15; |
| 17 | cutoffRadius = 9.0; | |
| 18 | //switchingRadius = 9.0; | |
| 19 | < | //switchingFunctionType = "fifth_order_polynomial"; |
| 19 | > | switchingFunctionType = "fifth_order_polynomial"; |
| 20 | ||
| 21 | targetTemp = 300; | |
| 22 | targetPressure = 1.0; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |