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 |
# | Content |
---|---|
1 | <OOPSE version=4> |
2 | <MetaData> |
3 | #include "gb.md" |
4 | #include "lj.md" |
5 | |
6 | |
7 | component{ |
8 | type = "GBlinear"; |
9 | nMol = 2; |
10 | } |
11 | |
12 | |
13 | |
14 | ensemble = NVT; |
15 | targetTemp = 1; |
16 | tauThermostat = 30; |
17 | forceField = "DUFF"; |
18 | |
19 | cutoffRadius = 20.0; |
20 | switchingRadius = 18.0; |
21 | dt = 1.0; |
22 | runTime = 1e5; |
23 | useInitialTime = "false"; |
24 | useInitialExtendedSystemState = "false"; |
25 | |
26 | thermalTime = 10; |
27 | sampleTime = 100; |
28 | statusTime = 1; |
29 | </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> |