[gmx-users] Residue Residue Contact

[Erik Marklund]

nahren manuel skrev 2010-11-23 21.19:
> 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.
>
> Best,
> nahren
>
>
g_hbond -contact

-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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