[gmx-users] RDF plot with large g(r) values
André Farias de Moura
moura at ufscar.br
Thu Jan 8 14:05:41 CET 2015
RDF values are sensitive to the volume of the system, so if you put the
same solutes inside a larger/smaller box, RDF values change accordingly
(check basic definitions of RDF in simulation handbooks to make sure you
understand this relation).
and even if you have the same size and composition, RDF may become really
large if molecules aggregate.
On Thu, Jan 8, 2015 at 7:48 AM, Kester Wong <Kester2014 at ibs.re.kr> wrote:
> Dear all,
> My apologies if this question sounds too basic of if it has been covered.
> I did some RDF calculations, and as when I plotted the figures, the g(r)
> values are in the hundreds, whereas the papers that I have seen are all in
> the range of 0-12.
> The x-axis (nm), however, seemed to be correct.
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
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