| # | Line 10 | Line 10 | forceField = "WATER"; | |
|---|---|---|
| 10 | ||
| 11 | ||
| 12 | ensemble = NVT; | |
| 13 | < | forceField = "WATER"; |
| 14 | < | useReactionField = "false"; |
| 13 | > | forceField = "DUFF"; |
| 14 | > | electrostaticSummationMethod = "none"; |
| 15 | dielectric = 80.0; | |
| 16 | cutoffRadius = 9.0; | |
| 17 | switchingRadius = 7.8; | |
| 18 | ||
| 19 | density = 0.0334; | |
| 20 | ||
| 21 | < | targetTemp = 0.001; |
| 21 | > | targetTemp = 0.1; |
| 22 | targetPressure = 1.0; | |
| 23 | ||
| 24 | tauThermostat = 1e4; | |
| 25 | tauBarostat = 1e4; | |
| 26 | ||
| 27 | dt = 1.0; | |
| 28 | < | runTime = 1e3; |
| 28 | > | runTime = 1e4; |
| 29 | ||
| 30 | sampleTime = 1e2; | |
| 31 | statusTime = 10; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |