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

jkrieger at mrc-lmb.cam.ac.uk jkrieger at mrc-lmb.cam.ac.uk
Wed Nov 16 11:07:46 CET 2016

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

> 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
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