[gmx-users] Can we implement NMR restraint data in Gromacs?

[David van der Spoel]

Den 2020-04-15 kl. 14:15, skrev Chaturvedi Navneet:
> Dear GMX user,
> I am working on NEF (NMR Exchange Format). I need to use NMR restraint data
> in gromacs (in force field) for simulation. Does Gromacs support either
> reading or writing NEF format at the moment? If yes, then how can we
> implement NMR restrain data like dihedral, angle, chemical shifts, NOE
> restrains with Gromacs associated force field?
> If not, which machine can I go for simulation using these data?
> Many thanks
> 
We are working on an importer for NMR star files. Would that help? 
Please contact me off the mailing list in that case.

-- 
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org