VMD-L Mailing List

From: David Stevens (david.stevens.drs73_at_yale.edu)
Date: Thu May 24 2018 - 11:58:39 CDT

Dear all,

     In order to perform a specific type of calculation, I need to take a
large set of PDB files and protonate a single oxygen atom. I have
decided to use molefacture, so I don't have to worry about calculating
torsions, bends, and bond lengths. I can do all of the following manually,
but if I could automate this through the command line, it would save me
numerous afternoons worth of work.

    The main question I have is, how can I ensure that the oxygen of
question is selected/picked?

     I have figured out how to call Molefacture through the command line:

The beginning of the script is a for-loop that opens the PDB file and then
performs the following:

   package require molefacture
   ::Molefacture::molefacture_gui_aux "index 3871" - this is the particular
atom that I want to protonate - but this opens up the Molefacture gui (is
there a way to not open the Molefacture gui?)
   ::Molefacture::add_hydrogen 0 (MolID number - but this command does not
work, because the oxygen that I want to protonate isn't being automatically
selected/highlight from the above command. Is there another command I
should use to pick the atom through the command line?
   ::Molefacture::apply_changes_to_parent_mol
set sel [atomselect top all]
  $sel writepdb O3H_prot.pdb.$i

End of For-loop

  Thank you for your help,

David