# | Line 1 | Line 1 | |
---|---|---|
1 | + | <OOPSE version=4> |
2 | + | <MetaData> |
3 | #include "gb.md" | |
4 | #include "lj.md" | |
5 | ||
# | Line 8 | Line 10 | initialConfig = "./2gb.in"; | |
10 | } | |
11 | ||
12 | ||
11 | – | initialConfig = "./2gb.in"; |
13 | ||
14 | ensemble = NVT; | |
15 | targetTemp = 1; | |
# | Line 25 | Line 26 | statusTime = 1; | |
26 | thermalTime = 10; | |
27 | sampleTime = 100; | |
28 | statusTime = 1; | |
29 | + | </MetaData> |
30 | + | <Snapshot> |
31 | + | <FrameData> |
32 | + | Time: 0 |
33 | + | Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
34 | + | </FrameData> |
35 | + | <StuntDoubles> |
36 | + | 0 pvqj -5 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 |
37 | + | 1 pvqj 5 0 1 0.000000e+00 0.000000e+00 0.000000e+00 7.071070e-01 7.071070e-01 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 |
38 | + | </StuntDoubles> |
39 | + | </Snapshot> |
40 | + | </OOPSE> |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |