It's not clear what you want to do. Can you explain more about the xray and
nmr? Are the they same molecular system? Using the xray data may not be
appropriate if the peptide changes between solution and crystal, or if your
crystal is not the peptide by itself. There are certainly ways to use
dihedral restraints based on xray (see the nmropt section of the manual)
but if the structures do not match then using xray data may bias your nmr
refinement to the wrong result, or at best not be helpful for the nmr
refinement if they are kept weak enough not to introduce bias.
So to help more we need more information about the sources of your data and
exactly what you want to learn from the simulation.
On Feb 3, 2016 5:53 AM, "Vasantha Kumar" <vin.vasanth.gmail.com> wrote:
> Dear AMEBR community
>
> I want to use x-ray dihedral angles in to NMR calculation. Due to chimeric
> nature (unlabelled) of my peptide I cant get experimental restraints
> (dihedral), hence to improve the quality of my structure I want to use
> x-ray dihedral angles. Just to guide folding of the molecule along with
> NOEs (experimental) how much force constant (weak) one must apply when your
> are imposing x.ray restraints. So that we have negligible contribusiton of
> the x.ray dihedral restraints.
>
> thanks in advance..
>
> Best regards
> Vince
>
> PS: is it allowed to use x-ray dihedrals in NMR structure calcualtion
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 03 2016 - 05:00:04 PST
