[gmx-users] dihedral-restraints?

[Erik Lindahl]

Thomas Huber wrote:
> Hallo gmx-users,
> 
> I'm modelling a small protein by involving NMR-data with Gromacs 3.1.
> Calculations with distance restraints are working fine, but....
> Is it possible to consider dihedral restraints for the backbone in the
> md-simulation?
> 

Well, in theory you could of course increase the force constant 
significantly, but that might disrupt other parts of the structure.

An easier solution would probably be to add distance restraints between 
arbitrary atoms (e.g. atom 1 and atom 4 in a dihedral), just like you do 
for NMR restraints!

Cheers,

Erik