[gmx-users] How is the particle density of type B computed in g_rdf ?
David van der Spoel
spoel at xray.bmc.uu.se
Thu Nov 8 23:06:20 CET 2007
Grace Li wrote:
> Hi Gromacs users:
>
> As described in the PDF of Gromacs documentation version 3.3.1 (pp
> 160-161), with g_rdf we can compute the radial distribution function
> between particles of type A and B, where A is the reference group.
> I am not clear on how g_rdf computes the volume in the particle density
> of type B. The particle density of type B is represented by
> <ro_B>_local in the documentation, which I understand to be N/V, where
> N is the total number of particles of type B, and V is the volume of the
> entire box.
> Is this the case?
Yes, the number of B particles in a spherical shell. at distance r
divided by the average number of B particles per volume.
>
> Any help is appreciated.
>
> Thanks,
>
> Grace
>
>
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>
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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