[gmx-developers] edsam.c

Carsten Kutzner ckutzne at gwdg.de
Mon Sep 8 16:45:19 CEST 2008


this check of the flooding coordinates was in the original
flooding implementation. I am not shure if the check is
really needed, since the simulation would blow up anyway
if a coordinate would fail the test. Now that I think about
it, I vote for completely getting rid of it. If there
are no objections, I can commit a fix to edsam.c.


David van der Spoel wrote:
> Hi,
> edsam.c uses a math function called finite(x) which tests whether 
> coordinates are not infinity. This function is not available everywhere 
> and should be replaced by something else.
> However, is that test useful at all? Shouldn't the test be a lot 
> stricter? Like that the coordinates should be in the box?

Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department
Am Fassberg 11
37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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