[gmx-users] Dihedral angle restraints in NMR refinement

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 16 11:49:28 CEST 2002

On Mon, 2002-09-16 at 10:27, Chris Spronk wrote:
> Hi there,
> I am trying to use GROMACS for NMR refinement purposes and am wondering 
> if GROMACS has an option to include NMR derived dihedral angle 
> restraints (similar to the distance restraints, with zero force between 
> an upper and lower bound for the angle, a harmonic potential outside 
> these bounds)
No it does not. Best you can do straight off is use normal impropers,
which have a pure harmonic well.

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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