[gmx-users] cluster molecules

[David van der Spoel]

On Thu, 2005-05-26 at 14:22 +0200, Santi Esteban Martin wrote:
> Dear gromacs list,
> 
> I need to count the number of aggregates cluster of molecules using
> some simple criteria like that:
> Two molecules are part of an aggregate when their center of mass
> are within a certain distance/cut-off.  
> 
> But I cannot figure out how to do that using gromacs standard routines.
check out g_clustsize
it is not exactly what you need but almost.
> 
> Does anyone has implemented this or something similar ?
> Any hint about were to look for would be appreciated !
> 
> Thanks.
> 
> 
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-- 
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://xray.bmc.uu.se/~spoel
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