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

[David van der Spoel]

On Mon, 2002-09-16 at 22:23, Patrick Ladam wrote:
> Hi all,
> 
> I am another NMR spectroscopist and have already asked same sort of
> 
> questions than Chris Spronk. May I allow myself to make a suggestion
> 
> here to the GMX team? I think you guys could answer the NMR spectroscopist
> 
> needs if you could just add these two possibilities:
> 
> -Be able to call a distance restraints file (in the XPLOR style or so)
> 
> 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!

 
> I know there are derived ways to do this in GMX but really it would
> 
> be of a great help for NMR spectroscopists if we could just drop
> 
> these two sort of files. One could write a simple python routine
> 
> to convert from XPLOR/CNS/DYANA...restraints files to the GMX format, I
> 
> can manage to do that, I would be happy to participate to GMX, it's
> 
> a nice piece of software...
> 
> Bye
> 
> ------------------------------------------------------------------
> | Patrick LADAM                   |                               |
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> 
> 
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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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