[gmx-users] how many contacts has a certain atom at MD

XAvier Periole x.periole at rug.nl
Mon Feb 21 11:37:50 CET 2011

On Feb 21, 2011, at 11:32 AM, Olga Ivchenko wrote:

> Dear Gromacs Users,
> I would like to know if there is in gromacs an option how to  
> calculate how many contacts has a certain atom i(n a molecules of  
> interest) with water during the whole MD simulations (or at each  
> step of MD).
> Please could you advice me on this?
> best,
> Olga
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