[gmx-users] Extraction of the pdb data from the g_shame diagrams

[James Starlight]

Dear Gromacs users!

I'm looking for most trivial option to extract structural data from
the free energy diagrams of PCA projections obtained by g_sham. E.g on
the plots I've found transitions towards the relevant conformations
along chosen PCs passed through several intermediates. How it's
possible to extract pdb of the protein corresponded to those
short-lived intermediates just form the projection data avoiding of
the GUI visualization of the trajectory?


Thanks for help!


James