[gmx-users] NMR Refinement

[Patrick Ladam]

Hi all,

I would like to do a typical NMR refinement process starting from a linear
structure and
insert experimental NMR restraints (inter-proton distance restraints and
dihedral angle restraints)
during a  Simulated annealing run.
I checked the manual and nmr1 and nmr2 examples but was not able to find any
description of
the way such restraints can be handled (dis_re?).
In CNS, you have separate files for dist. restraints  and dihedral restraints
file, the run is computed
using these separate entries as restraints potentials. Is there a way of doing
this in GMX?

Bye

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| Patrick LADAM                   |                               |
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