| Revision: | 2990 |
| Committed: | Thu Aug 31 20:12:12 2006 UTC (18 years ago) by chrisfen |
| File size: | 973 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 | 2990 | <OOPSE version=4> |
| 2 | <MetaData> | ||
| 3 | gezelter | 2369 | #include "gb.md" |
| 4 | #include "lj.md" | ||
| 5 | |||
| 6 | tim | 2489 | |
| 7 | gezelter | 2369 | component{ |
| 8 | type = "C"; | ||
| 9 | nMol =1; | ||
| 10 | } | ||
| 11 | component{ | ||
| 12 | gezelter | 2802 | type = "GBlinear"; |
| 13 | gezelter | 2369 | nMol = 1; |
| 14 | } | ||
| 15 | |||
| 16 | |||
| 17 | |||
| 18 | gezelter | 2384 | ensemble = NVT; |
| 19 | targetTemp = 0.001; | ||
| 20 | tauThermostat = 1000; | ||
| 21 | gezelter | 2369 | forceField = "DUFF"; |
| 22 | |||
| 23 | cutoffRadius = 20.0; | ||
| 24 | switchingRadius = 18.0; | ||
| 25 | dt = 1.0; | ||
| 26 | runTime = 1e5; | ||
| 27 | useInitialTime = "false"; | ||
| 28 | useInitialExtendedSystemState = "false"; | ||
| 29 | |||
| 30 | gezelter | 2384 | //thermalTime = 10; |
| 31 | gezelter | 2369 | sampleTime = 100; |
| 32 | statusTime = 100; | ||
| 33 | chrisfen | 2990 | </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 5 0 1 0.000000e+00 0.000000e+00 0.000000e+00 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 | ||
| 42 | </StuntDoubles> | ||
| 43 | </Snapshot> | ||
| 44 | </OOPSE> |