[gmx-users] NMR Refinement

[David van der Spoel]

On Tue, 12 Mar 2002, Patrick Ladam wrote:

>I would like to do a typical NMR refinement process starting from a linear
>structure and
>insert experimental NMR restraints (inter-proton distance restraints and
>dihedral angle restraints)
>during a  Simulated annealing run.
>I checked the manual and nmr1 and nmr2 examples but was not able to find any
>description of
>the way such restraints can be handled (dis_re?).
>In CNS, you have separate files for dist. restraints  and dihedral restraints
>file, the run is computed
>using these separate entries as restraints potentials. Is there a way of doing
>this in GMX?
Yes, in the topology file. If you have old CNS files maybe you can make a
conversion script (and donate it back to gromacs). 


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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