| # | Line 10 | Line 10 | forceField = "DUFF"; | |
|---|---|---|
| 10 | ||
| 11 | ensemble = NVE; | |
| 12 | forceField = "DUFF"; | |
| 13 | < | //electrostaticSummationMethod = "reaction_field"; |
| 14 | < | //dielectric = 80.0; |
| 13 | > | electrostaticSummationMethod = "shifted_force"; |
| 14 | > | electrostaticScreeningMethod = "damped"; |
| 15 | > | dielectric = 80.0; |
| 16 | > | dampingAlpha = 0.2; |
| 17 | cutoffRadius = 9.0; | |
| 18 | switchingRadius = 7.7; | |
| 19 | ||
| # | Line 22 | Line 24 | runTime = 5e2; | |
| 24 | tauBarostat = 1e4; | |
| 25 | ||
| 26 | dt = 2.0; | |
| 27 | < | runTime = 5e2; |
| 27 | > | runTime = 1e3; |
| 28 | useInitialTime = "false"; | |
| 29 | useInitialExtendedSystemState = "false"; | |
| 30 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |