[gmx-users] Dihedral angle restraints in NMR refinement

[David van der Spoel]

On Mon, 2002-09-16 at 12:57, Chris Spronk wrote:
> Ok, thanks!
> 
> In the case of using impropers, how do I scale the force-constants for 
> the individual impropers? I tried to look it up in the manual, but is 
> wasn't really clear to me how I could do this. Thanks in advance.


You just give a single force constant for each eangle in kJ/mol / rad^2
> Chris
> 
> 
> 
> David van der Spoel wrote:
> 
> > 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.
> > 
> > 
> > 
> 
> 
> -- 
> -------------------------------------------------------------------------
> Chris Spronk
> Centre for Molecular and Biomolecular Informatics
> University of Nijmegen
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> The Netherlands
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> +31/+24/3653358
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> -------------------------------------------------------------------------
> 
> 
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-- 
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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