[gmx-users] about NMR Refinement

Rogelio Hernández rahl_emc at yahoo.com.mx
Fri Apr 25 00:30:19 CEST 2008

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


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