| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | #include "water.md" | |
| 2 | ||
| 3 | < | nComponents = 2; |
| 3 | > | |
| 4 | component{ | |
| 5 | type = "TIP4P"; | |
| 6 | nMol = 1; | |
| # | Line 14 | Line 14 | forceField = "WATER"; | |
| 14 | ||
| 15 | ||
| 16 | ensemble = NVT; | |
| 17 | < | forceField = "WATER"; |
| 18 | < | useReactionField = "false"; |
| 17 | > | forceField = "DUFF"; |
| 18 | > | electrostaticSummationMethod = "none"; |
| 19 | dielectric = 80.0; | |
| 20 | cutoffRadius = 9.0; | |
| 21 | switchingRadius = 7.8; | |
| 22 | ||
| 23 | – | density = 0.0334; |
| 23 | ||
| 24 | + | |
| 25 | targetTemp = 0.001; | |
| 26 | targetPressure = 1.0; | |
| 27 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |