[gmx-users] Software

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:

>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?

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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