R: [gmx-users] Dihedral restraints

[STEVENAZZI ANDREA]

Dear David
I did check the mailing list archives and could not find anything
related to.
Moreover, I have experienced some problems with version 3.3 of Gromacs
related to PME (see the mailing list archives) and I was forced to
install the 3.2.1 version in order to run a simulation.
So you are telling me that dihedral restraints can not be set up in the
3.2 version?
I beg you pardon if these are stupid questions, but I have started to
use Gromacs just 2 weeks ago.
Thanks
Andrea 



STEVENAZZI ANDREA wrote:
> Dear Gromacs Users
> 
> I am trying to use Gromacs for the MD of a small modified peptide
(just 
> 4 residues with one ethylated) and I would like to set up one dihedral

> restraint in the topology file.
> 
> I have not found anything useful on the paper manual regarding
dihedral 
> restraints and thought that it might not be possible to set them.
> 
> However, analysing the mdout.mdp file I realised that the keyword
dihre 
> (dihedral angle restraints) is actually there and can be turned on.
> 
> If that is true, does anybody know the right lines to insert in the 
> topology file in order to set properly a dihedral restraints?
> 
> Thanks


manual is a bit outdated. check mailing list archives. it is possible 
with 3.3
> 
> Best regards
> 
> Andrea
> 
>  
> 
>  
> 
>  
> 
> Andrea Stevenazzi
> 
> Medicinal & Computer Chemistry
> 
> Italfarmaco Research Centre
> 
> Italfarmaco SpA
> 
> Via dei Lavoratori 54
> 
> 20092 Cinisello Balsamo
> 
> Milan
> 
> E-mail: a.stevenazzi at italfarmaco.com
<mailto:a.stevenazzi at italfarmaco.com>
> 
> Tel: +39-02-64433097
> 
>  
> 
> 
>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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