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

Kat G katwin86 at gmail.com
Tue Nov 15 19:50:45 CET 2016

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.


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