[gmx-users] trjconv PDB format problems (3.2.1)
gmx3 at hotmail.com
Fri Feb 3 14:30:46 CET 2006
>From: David van der Spoel <spoel at xray.bmc.uu.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] trjconv PDB format problems (3.2.1)
>Date: Fri, 03 Feb 2006 14:22:39 +0100
>Tamas Horvath wrote:
>>But... it's no big deal to change HEADER to REMARK, is it?
>According to the pdb standard HEADER is obligatory, which doesn't really
>bother me in itself. However you can also do a one-liner
>grep -v HEADER orig.pdb > new.pdb
>to get rid of it...
The Gromacs HEADER line is not in accordance with the PDB file format.
molscript also complains about it.
I think we should change it to TITLE.
Note that Gromacs read the title from the HEADER line,
we might want to make it backwards compatible.
More information about the gromacs.org_gmx-users