[gmx-users] Creating index group of residues by vicinity to ligand

shayamra at post.tau.ac.il shayamra at post.tau.ac.il
Sun Nov 22 11:11:56 CET 2009

Right. Thanks! Definitely workable.

Quoting "Mark Abraham" <Mark.Abraham at anu.edu.au>:

> 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.
> Mark
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