[gmx-users] PCA of crystal structures

[neeru sharma]

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