[gmx-users] strange cumulative number using g_rdf
gmx3 at hotmail.com
Wed Aug 24 10:35:05 CEST 2005
>From: Andre Farias de Moura <andre at qt.dq.ufscar.br>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] strange cumulative number using g_rdf
>Date: Mon, 22 Aug 2005 17:32:14 +0000 (GMT)
>I'm getting some bizarre cumulative number functions using g_rdf,
>one or two sharp steps appear at large distances, although there
>is nothing wrong with the radial distribution functions. I'm
>sending the results I just got for the distribution of water Ow
>atoms. the system is a cubic box containing micelles, urea and
>water. it also happens in a system with micelles+water and, as far
>as I can figure out, only those function involving water oxygen
>atoms give these weird results.
This looks like an overflow problem.
Could change the line:
unsigned long int *sum;
in src/tool/gmx_rdf.c to:
long long *sum;
recompile and try again?
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