[gmx-users] Dihedral angle restraints in NMR refinement...

[David]

On Tue, 2002-09-17 at 02:14, Patrick Ladam wrote:
> David van der Spoel wrote:> during calculations
> 
> > I've already written a perl script to do it, I'll attach it.
> >
> > > -Same thing for dihedral angles.
> > didn'y do this yet. Please extend my script!
> >
> 
> Hi David,
> Thank you for the script. Concerning dihedral angles, last time I asked the question,
> I was
> answered to turn dihedral angles into distances restraints, which is not correct.
> Concerning
> using impropers for dihedral restraints, this is not suitable for our needs, an
> improper concerns
> an atom types and we do not want all the atoms of these types to be at a certain
> value. Or maybe
> is there a way to use atom numbers from the pdb file like for dist restraints?

You can give any set of four atoms to define a dihedral. So I see no
problem. The xplor2gmx.pl script could probably be extended to generate
an extra [ dihedrals ] section.
> 
> Bye and thanX
> 
> --
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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