[gmx-users] Counting particles in a particular region
spronk at its.caltech.edu
Fri May 6 18:32:58 CEST 2005
Hello Xi Zhao,
I had a similar question a while back... go to this thread:
On Fri, 6 May 2005, xi zhao wrote:
> I want to calculate the number of water between protein and ligand in entire simulation process , I can not konw if your program is suitable for this question. Thank you!
> Oliver Beckstein <oliver at biop.ox.ac.uk> Ð´µÀ:> Dear sir : I am GMX user . I need your tool "g_occupancy"to calculate
> > water number in certain region. Thank you in advance!
> I'm not entirely sure what you want to count, and in which region, but you
> could try some of the following:
> - ask David Bostick for g_occupancy.c (or perhaps he had already posted
> the code here or on the contributions page?)
> - trjorder
> - try to compile my g_count
> (less general than g_occupancy)
> - try to compile my gridcounter (for 3D densities, see
> http://sansom.biop.ox.ac.uk/oliver/software/#gridcount )
> (Please take note of the remarks in
> http://sansom.biop.ox.ac.uk/oliver/download/Gromacs/ with respect to
> disclaimers, licensing, compiling and reporting bugs)
> Oliver Beckstein * oliver at biop.ox.ac.uk
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