Hi users
I sent the attached message on last April 16th, but I didn't get any
answer... that is why I am trying again.
I would thank a lot to have some information about NMR refinement with GROMACS
Dear users,
I want to do a NMR refinement (with GROMACS) of a protein structure that comes
from CYANA, (a program that perform torsion angle dynamics), to include a full
physical force field and explicit water to represent the solvent to improve the
quality of the structure,
my question is about the protocol that i should do, i have read the manual but
i dont know if i need to do annealing simulation, or position restricted
dynamics or use NMR refinement and how i should choose the parameters,
is there any manual to do that?
thanks in advance
ROGELIO HERNANDEZ
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