[gmx-users] Residue Residue Contact

nahren manuel meetnahren at yahoo.com
Tue Nov 23 21:19:28 CET 2010

Dear Gromacs Users,

I was wondering if there is a way in Gromacs to calculate the number of atoms involved in residue-residue contacts (within a given cut-off distance, say 5 A) over the entire trajectory.
so if I have 100 residues and 500 frames, I would end with a 100X100X500 array (where 100 X 100 will be a symmetric matrix).

Look forward to your advice and suggestions.


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