[gmx-users] Normalization in g_rdf
ondrej.marsalek at gmail.com
Tue Nov 24 17:12:44 CET 2009
I thought pressure coupling is handled by g_rdf. Looking at the code,
it seems that the block starting with:
/* Must init pbc every step because of pressure coupling */
takes care of that, so even with a relatively big volume change at the
beginning, it should not be a problem. Is that not the case?
On Tue, Nov 24, 2009 at 16:12, Berk Hess <gmx3 at hotmail.com> wrote:
> g_rdf limits the distance to half the minimum periodic image distance.
> So the volume normalization is always simply 4 pi r^2.
> It uses the starting unit-cell with a factor of 0.99.
> So you would only see strange effects when the box length reduces
> more than 1% due to pressure coupling.
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