| # | Line 9 | Line 9 | forceField = "TraPPE_Ex"; | |
|---|---|---|
| 9 | ||
| 10 | ||
| 11 | initialConfig = "./init_butane.eor"; | |
| 12 | < | forceField = "TraPPE_Ex"; |
| 12 | > | forceField = "DUFF"; |
| 13 | targetTemp = 300.0; | |
| 14 | ensemble = NVE; | |
| 15 | ||
| 16 | < | dt = 2.0; |
| 17 | < | runTime = 10000.0; |
| 16 | > | dt = 1.0; |
| 17 | > | runTime = 1000.0; |
| 18 | //tempSet = "true"; | |
| 19 | //thermalTime = 1000.0; | |
| 20 | < | sampleTime = 100.0; |
| 20 | > | sampleTime = 10.0; |
| 21 | box = 20.0; | |
| 22 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |