[gmx-users] J-coupling

[David]

On Mon, 2002-12-02 at 17:18, Dmitry Kovalsky wrote:
> Hi there 
> 
> I'm wondering how one can compares a J-coupling data obtained from MD 
> simulation with that from NMR experiment? I mean, what is an acceptable 
> deviation between them? 
1 Hz is acceptable I would say, but the J curve flcutuates quite a bit
(try plotting it for e.g. Jnh).

I have achieved 0.4 Hz for 7 out 8 residues in random coil GXG peptides
(Biochem. Cell. Biol. 76 (164-170), 1998, pdf on my homepage, see below)


-- 
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://xray.bmc.uu.se/~spoel
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