From: Edward Patrick Obrien (edobrien_at_Glue.umd.edu)
Date: Wed Aug 11 2004 - 13:05:33 CDT
I have a solution to my problem of using VMD to automatically guess
atoms for over 300 different PDB files. Thought I'd contribute this
solution in case anyone has a similar problem in the future.
I've created a perl script that calls VMD to guess atoms and
writes the structure with guessed atoms to file.
All you need as an input is a list of PDB files you want to guess
coordinates for (and the PDB files themseleves).
I've attached the script, the directions are in the header of the perl
On Mon, 9 Aug 2004, Edward Patrick Obrien wrote:
> Hi All,
> I have about 300 PDB's that I would like to add hydrogens to, so
> obviously I would like to automate the process.
> Does anyone have a script (tcl or other) that can loop through a list of
> PDB's, add hydrogens and write out the PDB structure with the guessed
> Any help would be appreciated,
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