[gmx-users] Normalization in g_rdf

[Ondrej Marsalek]

Hi again,

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?

Ondrej


On Tue, Nov 24, 2009 at 16:12, Berk Hess <gmx3 at hotmail.com> wrote:
> Hi,
>
> 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.
>
> Berk