----- Original Message -----
From: NG HUI WEN <[email protected]>
Date: Thursday, June 3, 2010 18:08
Subject: [gmx-users] pdb2gmx renumbers the residues in my pdb file
To: [email protected]
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> Hi,
>
> I’m a new gromacs user. I have encountered a problem with pdb2gmx where it
automatically renumbers the residues in my pdb file.
>
> For instance, the first residue in my protein F8 has become F1 – this
affects all the residues in the protein, something I find rather inconvenient.
>
> I’ve been searching the archive for previous posts which might have a
solution to this but no luck so far. I might have been wrong. Many thanks for
your help.
|
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I think you're out of luck. IIRC the facility you want is implemented in the
development version, but not yet released. If you re-renumber by hand, then I
suspect everything will be fine after that. grompp just needs something whose
atom and residue naming and ordering matches the .top... how you produce that
doesn't matter to it.
Mark
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