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

James Starlight jmsstarlight at gmail.com
Fri Apr 17 17:52:21 CEST 2015

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!


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