[gmx-users] Bug in g_mindist version 3.3.1?

[David van der Spoel]

Volker Knecht wrote:
> Dear all,
> 
> there seems to be a bug in g_mindist version 3.3.1. When using g_mindist 
> to determine the minimal distance between two molecules in solution as a 
> function of time, the output fluctuates around 0.1nm although the 
> molecules are separated for part of the time. When using version 3.2.1 
> instead, the output is fine (separation on the nm range for part of the 
> time in agreement with visual inspection).
> 
> Unfortunately, g_mindist version 3.2.1 gives the right output if it 
> runs, but in some cases crashes with a segmentation fault as reported in 
> the mailing list previously.  Therefore it would very helpful if the 
> apparent bug in version 3.3.1 could be fixed.
> 
> Thanks in advance.
> 
> Kind regards,
> Volker
> 
Are you certain it is not due to periodic boundary conditions, i.e. te 
distance is reallly correct if PBC are taken into account?

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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