David van der Spoel
spoel at xray.bmc.uu.se
Fri Dec 14 21:20:32 CET 2001
On Fri, 14 Dec 2001, Haoyu Zeng wrote:
>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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