| # | Line 11 | Line 11 | initialConfig = "./cutoff_test.in"; | |
|---|---|---|
| 11 | } | |
| 12 | ||
| 13 | initialConfig = "./cutoff_test.in"; | |
| 14 | + | cutoffPolicy = "mix"; |
| 15 | ||
| 16 | forceField = "LJ"; | |
| 17 | < | targetTemp = 50; |
| 17 | > | targetTemp = 5; |
| 18 | targetPressure = 1; | |
| 19 | tauThermostat = 1e3; | |
| 20 | tauBarostat = 1e3; | |
| 20 | – | cutoffRadius = 10.0; |
| 21 | – | switchingRadius = 10.0; |
| 21 | ||
| 22 | < | ensemble = "NPTi"; |
| 23 | < | dt = 1; |
| 22 | > | ensemble = "NVE"; |
| 23 | > | dt = 2; |
| 24 | runTime = 1e5; | |
| 25 | ||
| 26 | < | sampleTime = 1000; |
| 27 | < | statusTime = 10; |
| 26 | > | sampleTime = 100; |
| 27 | > | statusTime = 1; |
| 28 | ||
| 29 | thermalTime = 1000.0; | |
| 30 | tempSet = "false"; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |