From: Edward Patrick Obrien (edobrien_at_Glue.umd.edu)
Date: Tue Aug 10 2004 - 10:20:47 CDT
Thanks Marc I'll try it.
Ed
On Tue, 10 Aug 2004, Kamp, Marc vander wrote:
> I would suggest to install a free program (if you don't already have it) such as OpenBabel (http://openbabel.sourceforge.net/) or Vega (http://users.unimi.it/~ddl/vega/) that is capable of adding hydrogens and can be run from the commandline. All you then have to do is use a simple "for" loop in your shell (or shell-script) to issue the hydrogen addition command on all pdb-files.
>
> Good luck,
> Marc
>
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu on behalf of Edward Patrick Obrien
> Sent: Mon 9-8-2004 20:03
> To: namd-l_at_ks.uiuc.edu
> Cc:
> Subject: namd-l: Need to add Hydrogens to over 300 distinct PDB's
>
>
>
> 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
> atoms.
>
> Any help would be appreciated,
> Ed
>
>
>
>
>
>
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