| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | + | <OOPSE version=4> |
| 2 | + | <MetaData> |
| 3 | #include "gb.md" | |
| 4 | #include "lj.md" | |
| 5 | ||
| # | Line 12 | Line 14 | initialConfig = "./gbRotRoundY.in"; | |
| 14 | } | |
| 15 | ||
| 16 | ||
| 15 | – | initialConfig = "./gbRotRoundY.in"; |
| 17 | ||
| 18 | ensemble = NVE; | |
| 19 | targetTemp = 1; | |
| # | Line 29 | Line 30 | statusTime = 1; | |
| 30 | thermalTime = 10; | |
| 31 | sampleTime = 100; | |
| 32 | statusTime = 1; | |
| 33 | + | </MetaData> |
| 34 | + | <Snapshot> |
| 35 | + | <FrameData> |
| 36 | + | Time: 0 |
| 37 | + | Hmat: {{ 69.7166, 0, 0 }, { 0, 69.7166, 0 }, { 0, 0, 69.7166 }} |
| 38 | + | </FrameData> |
| 39 | + | <StuntDoubles> |
| 40 | + | 0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
| 41 | + | 1 pvqj 8 0 3 0.000000e+00 0.000000e+00 0.000000e+00 5.000000e-01 5.000000e-01 5.000000e-01 5.000000e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
| 42 | + | </StuntDoubles> |
| 43 | + | </Snapshot> |
| 44 | + | </OOPSE> |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |