| Revision: | 1390 |
| Committed: | Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter |
| File size: | 968 byte(s) |
| Log Message: | Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4) |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1390 | <OpenMD version=1> |
| 2 | chrisfen | 1028 | <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 | gezelter | 983 | ensemble = NVE; |
| 19 | gezelter | 685 | targetTemp = 1; |
| 20 | tauThermostat = 1000; | ||
| 21 | gezelter | 670 | forceField = "DUFF"; |
| 22 | |||
| 23 | cutoffRadius = 20.0; | ||
| 24 | switchingRadius = 18.0; | ||
| 25 | gezelter | 685 | dt = 1; |
| 26 | runTime = 100000; | ||
| 27 | gezelter | 670 | useInitialTime = "false"; |
| 28 | useInitialExtendedSystemState = "false"; | ||
| 29 | |||
| 30 | thermalTime = 10; | ||
| 31 | sampleTime = 100; | ||
| 32 | gezelter | 685 | statusTime = 1; |
| 33 | chrisfen | 1028 | </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 | gezelter | 1390 | </OpenMD> |