[gmx-users] Dihedral angle restraints in NMR refinement...

[Patrick Ladam]

David van der Spoel wrote:> during calculations

> I've already written a perl script to do it, I'll attach it.
>
> > -Same thing for dihedral angles.
> didn'y do this yet. Please extend my script!
>

Hi David,
Thank you for the script. Concerning dihedral angles, last time I asked the question,
I was
answered to turn dihedral angles into distances restraints, which is not correct.
Concerning
using impropers for dihedral restraints, this is not suitable for our needs, an
improper concerns
an atom types and we do not want all the atoms of these types to be at a certain
value. Or maybe
is there a way to use atom numbers from the pdb file like for dist restraints?

Bye and thanX

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