[gmx-users] g_clussize. strange error

[David van der Spoel]

Vitaly Chaban wrote:
> Hi,
> 
> I have a system with three kinds of particles. For this time I want to examine
> possible clusters containing only two kinds of particles. My index file consists of all
> the numbers of those atoms which belong to the particles of interest.
> Then
> g_clustsize(402) -n index.ndx
> 
> It seems to work correctly but after reading the trajectory gives an
> error:
> 
> Program g_clustsize_402f, VERSION 4.0.2
> Source code file: matio.c, line: 533
> 
> Fatal error:
> Lo: 0.000000, Mid: 1.000000, Hi: 1.000000
> 
> 
> Although nclust.xvg, maxclust.xvg, avclust.xvg are created and seem
> adequate.
> 
> However what could the above error indicate?

that all atoms belong to the same cluster.

> 
> Thanks.
> 
> 
> ===============================
> Vitaly V. Chaban, Ph.D.(ABD)
> School of Chemistry
> V.N. Karazin Kharkiv National University
> Svoboda sq.,4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua,vvchaban at gmail.com
> skype: vvchaban, mob.: +38-097-8259698
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se