| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | < | <OpenMD version=1> |
| 1 | > | <OpenMD version=2> |
| 2 | <MetaData> | |
| 3 | #include "water.md" | |
| 4 | ||
| 5 | – | |
| 5 | component{ | |
| 6 | type = "SSD"; | |
| 7 | nMol = 256; | |
| 8 | } | |
| 9 | ||
| 11 | – | |
| 10 | ensemble = NVE; | |
| 11 | forceField = "DUFF"; | |
| 12 | ||
| 13 | zconsTime = 1; | |
| 14 | zconsTol = 0.01; | |
| 15 | ||
| 16 | < | nZconstraints = 1; |
| 19 | < | zConstraint[0]{ |
| 16 | > | zconstraint{ |
| 17 | molIndex =0; | |
| 18 | kRatio = 0.5; | |
| 19 | } | |
| # | Line 24 | Line 21 | switchingRadius = 7.8; | |
| 21 | cutoffRadius = 9.0; | |
| 22 | switchingRadius = 7.8; | |
| 23 | ||
| 24 | < | electrostaticSummationMethod = "none"; |
| 24 | > | cutoffMethod = "switched"; |
| 25 | ||
| 26 | dielectric = 80.0; | |
| 27 | ||
| 31 | – | |
| 32 | – | |
| 28 | targetTemp = 300; | |
| 29 | targetPressure = 1.0; | |
| 30 | ||
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |