[gmx-users] Creating index group of residues by vicinity to ligand
Mark.Abraham at anu.edu.au
Sun Nov 22 09:37:27 CET 2009
shayamra at post.tau.ac.il wrote:
> Dear Gromacs Users,
> I am running a protein-ligand simulation in which the ligand interacts
> with great a number of protein-residues ( > 30 ).
> In the interest of analysis I want to create an index group to include
> *all* residues that are found in a certain cutoff (let us say 6A) from
> the surface of my ligand, and do this throughout the entire simulation.
> Can anyone give me some pointers as which Gromacs commands may help?
Check out g_dist.
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