[gmx-users] question about number of atomic contacts beetween residues
feenstra at few.vu.nl
Mon Nov 29 18:07:12 CET 2004
Leonardo Sepulveda wrote:
> Hello list!!!
> I want to calculate, for each frame of the dynamics of a protein, the
> number of atomic contacts beetween every residue of it. I tryed with
> g_mdmat, with the following line
> g_mdmat -f traj.trr -s ini.tpr -frames -no
> nevertheless, -no give me the numeric average contacts in num.xvg, and
> -frames gives me a plotable dmf.xpm for every frame. what I need is
> the matrix of number of contacts represented in dmf.xpm but in numeric
> format, to make some calculations. There is a special option in
> g_mdmat or another program to acomplish that???
no. It won't be difficult to put it in - if you know a bit of c.
Alternatively, you can put the code for your 'some calculations' into
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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