On 13/11/2010 6:30 AM, Ali Naqvi wrote:
Dear All,
I was playing around with g_mdmat to try and obtain a probability
contact plot instead of a mean plot or a frame dump, where it would
count the number of times a distance would occur between a range eg.
0-0.4nm. This way the map would show the contact, as well as the
propensity to form that contact, relative to the covalent bonds shown
on the diagonal. Anyway this would be more important to me than a
means plot. I have searched the literature and this forum for "contact
map gromacs" keywords without results except for a conversion from xpm
to numbers script and a script that returns the various contacts
g_mdmat found.
Hence, I wanted to know if someone has done this on their own, so I
won't reinvent. If not, I will modify the source and upload it to the
user contribution page. Let me know.
Do be sure that you can't get what you want from cunning use of some of
the other tools, e.g. g_bond, g_dist or g_mindist.
Mark
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