VMD-L Mailing List
From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Nov 14 2014 - 04:00:01 CST
With psfgen through vmd in text mode (charmm36 or 27), I started with all
H-atoms present (neutron diffraction data). For a large number of H- and
heavy atoms, psf gen "failed to set coordinates". Actually, in the pdb
generated the coordinates are present, and the correct side chains are
shown graphically for all atoms. However for those above the atom symbol
(last pdb column) is not present.
I wonder whether it is safe to go on with generated psf/pdb files without
atom symbols or it would be better to remove all H atoms from starting
files and let psfgen setting them. I don't see problems for the protein,
however I also have organic ligands that required ad hoc parameterization.
At any event, the location of H-atoms from accurate experiments is
Thanks for advice or indication where the point is clarified.