[gmx-users] Dihedral angle restraints in NMR refinement

Chris Spronk C.Spronk at cmbi.kun.nl
Mon Sep 16 12:57:52 CEST 2002

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.


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
Toernooiveld 1
NL-6500 GL Nijmegen
The Netherlands
fax  :	+31/+24/3652977
e-mail: C.Spronk at cmbi.kun.nl

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