Haoyu_Zeng at brown.edu
Fri Dec 14 22:23:38 CET 2001
How about only protons: 1.) protons in back bond (NH, CalhaH), 2.)
intral-residues protons, 3.) protons within sequential residues. All should
be between 2 and 5 Angstrom?
Could anyone write one?
At 09:20 PM 12/14/2001 +0100, David van der Spoel wrote:
>On Fri, 14 Dec 2001, Haoyu Zeng wrote:
> >Hi there,
> >Do any one of you know any software that can calculate NMR or distant
> >constraints from X-ray crystal structure? I want to add NMR constraints
> >from experiments to known X-ray crystal structure to make new calculation
> >for dynamic domains.
>Nothing ready, but it shouldn't be to hard to write, based on e.g.
>g_mindist. The problem is of course how to decide which atom pairs to
>include. Everything between 2 and 5 Angstrom?
>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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