Hi,
I tried to calculate the radial distribution functions for a simple system: a
5nm a side cubic box with 10 Ne atoms and 10 Ar atoms, simulated for 100ns in
NVT @ 300K. I was expecting to get an RDF with a peak, stabilizing to 1.0 at
long distances.
This was the case for the Ne-Ar RDF, but not for the Ne-Ne or Ar-Ar RDFs, which
stabilize to about 0.9. I believe this is due to a problem in the normalization
of the histograms with respect to the number of pairs available: there are N*N
pairs for the Ne-Ar, while N*(N-1) for the Ne-Ne and Ar-Ar case.
Did somebody else find an issue like this? I think that the issue may become
not evident for a relatively large system, as N*N ~ N*(N-1) for large N.
I put the relevant files if somebody wishes to reproduce it here:
https://gist.github.com/4085292
I'll appreciate input on this and I can also file a bug if deemed necessary.
Take care,
Pablo
--
Dr. Pablo Englebienne
Postdoctoral Researcher
*TU Delft / 3mE / Process & Energy*
/Engineering Thermodynamics (ETh) group/
Building 46
Leeghwaterstraat 44, room 030
2628 CA Delft
The Netherlands
*T* +31 (0)15 27 86662 <tel:+31152786662>
*E* p.englebie...@tudelft.nl <mailto:p.englebie...@tudelft.nl>
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