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

Chaturvedi Navneet 14.navneet at gmail.com
Wed Apr 15 14:15:52 CEST 2020


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

-- 
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*Navaneet Chaturvedi*
University of Leicester, UK
Email: nc303 at leicester.ac.uk


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