[gmx-users] NMR Structure determination

[Wolfram Gronwald]

> Hi
> Thanks for your answer this sounds good, but what parameters should I
> use? Do you have a set for NMR structure determination? In the
examples
> I found parameters for doing  MD at a constant temperature in a box of
> water, but what I probably need is a simulated annealing run starting
at
> e.g. 2000 K and then slowly cooling down to room temperature followed
by
> a final energy minimization (at least this is what I usually do when
> using X-Plor).
Simulated annealing is trivial too, just two parameters in the mdp file.
You can also have separate temperatures for protein and solvent.

How big is the protein? Do you already have starting structures?
> 
> Thanks a lot
> Wolfram

Hi,

it is a small protein of roughly 70 residues in size and I would like to
start from an extended strand.

Wolfram