Yulian Gavrilov wrote:
Dear gromacs users,
1. I have got 3 MD-outputs for the same protein (3 runnings for 100 ns).
I want to make a distance matrix (*g_mdmat*) for the average trajectory
of these 3 runnings.
*g_mdmat* gives an average matrix for one trajectory, but I want to get
it for the average trajectory.
I tried to use *xpm2ps* to get average matrix, but in it I can only
combine matrices (not to take an average matrix).
Can I get an average matrix, or an average trajectory?
I have thought about doing this myself, but have never attempted it. There is
no Gromacs tool that will do such operations on .xpm files. The best I could
figure would be to write an external script that:
1. Translates the .xpm matrix to numerical values based on the the header
information
2. Takes the average at each position in the matrix
3. Writes a new .xpm file
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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