[gmx-users] Re: GLUH residue

[Anton Feenstra]

Loredana Vaccaro wrote:
> 
> Dear all,
> 
> how can I utilise the residue GLUH (in the gromacs database) ?
> 
> the program seems to read ONLY the three first characters identifying a
> residue... so it will always think it is a GLU....

[ sorry: missed a sentence in the first mail ]

That sounds like you are reading from .pdb, which is unfortunately
limited in this sense. The easiest fix I can think of is to first
convert your .pdb file to .gro using editconf:
# editconf -f in.pdb -o in.gro
then re-name your GLU residue to GLUH in the 'in.gro' file, and then 
use pdb2gmx on the 'in.gro' file (which might seem counterintuitive, 
but it will work):
# pdb2gmx -f in.gro

> any help?

But actually, for 'real' help you should normally send this type of
questions to the gromacs users mailinglist: gmx-users at gromacs.org.
You must be a member to be allowd to send messages, subscribe online
at www.gromacs.org (click on 'Mailing lists').

> thanks a lot
> Loredana

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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