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root/OpenMD/trunk/samples/argon/500.md
Revision: 1390
Committed: Wed Nov 25 20:02:06 2009 UTC (15 years, 6 months ago) by gezelter
File size: 35875 byte(s)
Log Message: 
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

File Contents

# Content
1 <OpenMD version=1>
2 <MetaData>
3 #include "lj.md"
4
5
6 component{
7 type = "Ar";
8 nMol = 500;
9 }
10
11
12 forceField = "LJ";
13 targetTemp = 178.5;
14 tauThermostat = 1e3;
15 cutoffRadius = 9.0;
16 switchingRadius = 7.65;
17
18 ensemble = "NVE";
19 dt = 1.0;
20 runTime = 1e4;
21
22 sampleTime = 50000;
23 statusTime = 10;
24
25 thermalTime = 1000.0;
26 tempSet = "true";
27 </MetaData>
28 <Snapshot>
29 <FrameData>
30 Time: 10000
31 Hmat: {{ 30.482111, 0, 0 }, { 0, 30.482111, 0 }, { 0, 0, 30.482111 }}
32 Thermostat: 6.69307e-07 , 0.0146392
33 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
34 </FrameData>
35 <StuntDoubles>
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536 </StuntDoubles>
537 </Snapshot>
538 </OpenMD>