[gmx-users] Radial Distribution Function - is there symmetry?

[Mark Abraham]

Hi,

In general it won't be. Take a  pure NaCL cubic crystal - G(r)_NaCl is the
same as G(r)_ClNa by symmetry. Now take an identical crystal with any
single Cl replaced by Br (or half of them, or whatever) and assume all the
lattice dimensions remain the same. G(r)_ClNa is the same as before, but
G_(r)_NaCl cannot be the same as before. Or try it on your favourite
simulation trajectory :-)

Mark

On Wed, Jun 22, 2016 at 11:06 PM Dan Gil <dgilgmx at gmail.com> wrote:

> Hi,
>
> I am calculating the radial distribution function, and I am wondering if
> G(r)_jk = G(r)_kj. I always assumed that it was, and when I looked at the
> equation it seemed to be the case. But I am having trouble finding sources
> that state G(r)_jk = G(r)_kj, therefore I wanted to ask for your opinion.
>
> Best Regards,
>
> Dan
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