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root/OpenMD/branches/development/samples/argon/ar864.md
Revision: 1803
Committed: Wed Oct 3 14:20:07 2012 UTC (12 years, 7 months ago) by gezelter
File size: 187213 byte(s)
Log Message: 
Merging trunk changes back to development branch

File Contents

# Content
1 <OpenMD version=1>
2 <MetaData>
3 #include "lj.md"
4
5
6 component{
7 type = "Ar";
8 nMol = 864;
9 }
10
11
12 forceField = "LJ";
13 targetTemp = 80;
14 tauThermostat = 1e3;
15 cutoffRadius = 15.0;
16 switchingRadius = 15.0;
17 cutoffMethod = SHIFTED_FORCE;
18 outputParticlePotential = true;
19
20 ensemble = "NVT";
21 dt = 1.0;
22 runTime = 1000;
23
24 sampleTime = 100;
25 statusTime = 1;
26
27 thermalTime = 1000.0;
28 tempSet = "false";
29 </MetaData>
30 <Snapshot>
31 <FrameData>
32 Time: 0
33 Hmat: {{ 34.283, 0, 0 }, { 0, 34.283, 0 }, { 0, 0, 34.283 }}
34 </FrameData>
35 <StuntDoubles>
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898 862 pvqj 14.285 14.285 11.427 0.000000e+00 0.000000e+00 0.000000e+00 1.371000e-01 2.526900e-01 8.515600e-01 -4.384000e-01 0.000000e+00 0.000000e+00 0.000000e+00
899 863 pvqj 14.285 11.427 14.285 0.000000e+00 0.000000e+00 0.000000e+00 2.812200e-01 -8.856900e-01 -3.681100e-01 3.115900e-02 0.000000e+00 0.000000e+00 0.000000e+00
900 </StuntDoubles>
901 </Snapshot>
902 </OpenMD>