[gmx-users] PCA of crystal structures

neeru sharma neeru.bioinfo at gmail.com
Mon Dec 22 06:05:01 CET 2014

Dear Gromacs-users,

I have carried out MD simulations of a Protein complex starting with the
active state conformation a particular crystal structure and have carried
out PCA analysis for the same too.

Now, I want to identify the location of all the crystal structures of the
same protein (Intermediate, active, inactive, mutants etc) on the PCA plots
too but I haven't run simulations for all of these.

Can anyone suggest me the way to do so?

--Neeru Shara
C-DAC, Pune, India

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