[gmx-users] Tutorials to apply NMR data on Gromacs calculations of protein struture

[jkrieger at mrc-lmb.cam.ac.uk]

Hi Kat,

You can do this using Plumed patched onto Gromacs. There's a tutorial for
this at https://plumed.github.io/doc-v2.3/user-doc/html/belfast-9.html

Best wishes
James

> Hi All,
>
> I would like to combine NMR study (specifically relaxation data, RDC and
> dihedral restraints) with Gromacs calculations to study possible ensembles
> of protein structure.
>
> I tried to search NMR refinement by Gromacs but could not see any tutorial
> for this purpose, except one with distance restraints (but we did not have
> good NOE data to try). Could anyone help me where can I learn to perform
> NMR refinement with Gromacs.
>
> Thanks
> Kat
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
> a mail to gmx-users-request at gromacs.org.
>