[gmx-users] Re: GLUH residue

Anton Feenstra feenstra at chem.vu.nl
Tue Apr 16 10:50:02 CEST 2002


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....

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
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    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "You Look Better Upside Down" (Throwing Muses)            |
|________|___________________________________________________________|



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