| Revision: | 1028 |
| Committed: | Thu Aug 31 20:12:12 2006 UTC (18 years, 8 months ago) by chrisfen |
| File size: | 929 byte(s) |
| Log Message: | converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chrisfen | 1028 | <OOPSE version=4> |
| 2 | <MetaData> | ||
| 3 | gezelter | 670 | #include "gb.md" |
| 4 | #include "lj.md" | ||
| 5 | |||
| 6 | tim | 790 | |
| 7 | gezelter | 670 | component{ |
| 8 | type = "C"; | ||
| 9 | nMol =1; | ||
| 10 | } | ||
| 11 | component{ | ||
| 12 | gezelter | 983 | type = "GBlinear"; |
| 13 | gezelter | 670 | nMol = 1; |
| 14 | } | ||
| 15 | |||
| 16 | |||
| 17 | |||
| 18 | ensemble = NVE; | ||
| 19 | forceField = "DUFF"; | ||
| 20 | |||
| 21 | cutoffRadius = 20.0; | ||
| 22 | switchingRadius = 18.0; | ||
| 23 | dt = 1.0; | ||
| 24 | runTime = 1e5; | ||
| 25 | useInitialTime = "false"; | ||
| 26 | useInitialExtendedSystemState = "false"; | ||
| 27 | |||
| 28 | thermalTime = 10; | ||
| 29 | sampleTime = 100; | ||
| 30 | statusTime = 100; | ||
| 31 | chrisfen | 1028 | </MetaData> |
| 32 | <Snapshot> | ||
| 33 | <FrameData> | ||
| 34 | Time: 0 | ||
| 35 | Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} | ||
| 36 | </FrameData> | ||
| 37 | <StuntDoubles> | ||
| 38 | 0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 | ||
| 39 | 1 pvqj 7 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 | ||
| 40 | </StuntDoubles> | ||
| 41 | </Snapshot> | ||
| 42 | </OOPSE> |