| Revision: | 2990 |
| Committed: | Thu Aug 31 20:12:12 2006 UTC (17 years, 9 months 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 |
| # | Content |
|---|---|
| 1 | <OOPSE version=4> |
| 2 | <MetaData> |
| 3 | #include "gb.md" |
| 4 | #include "lj.md" |
| 5 | |
| 6 | |
| 7 | component{ |
| 8 | type = "C"; |
| 9 | nMol =1; |
| 10 | } |
| 11 | component{ |
| 12 | type = "GBlinear"; |
| 13 | nMol = 1; |
| 14 | } |
| 15 | |
| 16 | |
| 17 | |
| 18 | ensemble = NVT; |
| 19 | targetTemp = 0.001; |
| 20 | tauThermostat = 1000; |
| 21 | 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 | //thermalTime = 10; |
| 31 | sampleTime = 100; |
| 32 | statusTime = 100; |
| 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 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> |