Revision: | 2990 |
Committed: | Thu Aug 31 20:12:12 2006 UTC (18 years ago) by chrisfen |
File size: | 1022 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 | 2384 | #include "gb.md" |
4 | #include "lj.md" | ||
5 | |||
6 | tim | 2489 | |
7 | gezelter | 2384 | component{ |
8 | gezelter | 2802 | type = "GBlinear"; |
9 | gezelter | 2384 | nMol = 2; |
10 | } | ||
11 | |||
12 | |||
13 | |||
14 | ensemble = NVT; | ||
15 | gezelter | 2926 | targetTemp = 1; |
16 | gezelter | 2802 | tauThermostat = 30; |
17 | gezelter | 2384 | forceField = "DUFF"; |
18 | |||
19 | cutoffRadius = 20.0; | ||
20 | switchingRadius = 18.0; | ||
21 | dt = 1.0; | ||
22 | gezelter | 2802 | runTime = 1e5; |
23 | gezelter | 2384 | useInitialTime = "false"; |
24 | useInitialExtendedSystemState = "false"; | ||
25 | |||
26 | thermalTime = 10; | ||
27 | sampleTime = 100; | ||
28 | statusTime = 1; | ||
29 | chrisfen | 2990 | </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> |