[gmx-users] question about number of atomic contacts beetween residues

Leonardo Sepulveda leonardosepulveda at gmail.com
Fri Nov 26 21:06:01 CET 2004

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???

Thanks in advance

Leonardo A. Sepúlveda Durán

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