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root/group/trunk/OOPSE-4/samples/argon/ar864.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (18 years ago) by chrisfen
File size: 187153 byte(s)
Log Message: 
converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

File Contents

# Content
1 <OOPSE version=4>
2 <MetaData>
3 #include "lj.md"
4
5
6 component{
7 type = "Ar";
8 nMol = 864;
9 }
10
11
12 forceField = "LJ";
13 targetTemp = 135.1344;
14 tauThermostat = 1e3;
15 cutoffRadius = 15.0;
16 switchingRadius = 15.0;
17
18 ensemble = "NVT";
19 dt = 1.0;
20 runTime = 1e5;
21
22 sampleTime = 100;
23 statusTime = 1;
24
25 thermalTime = 1000.0;
26 tempSet = "true";
27 </MetaData>
28 <Snapshot>
29 <FrameData>
30 Time: 0
31 Hmat: {{ 34.283, 0, 0 }, { 0, 34.283, 0 }, { 0, 0, 34.283 }}
32 </FrameData>
33 <StuntDoubles>
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898 </StuntDoubles>
899 </Snapshot>
900 </OOPSE>