[gmx-users] binding Free energy

Erik Marklund erik.marklund at chem.ox.ac.uk
Thu Oct 23 17:18:27 CEST 2014

Dear Urszula,

Apologies for the self promotion, but we've made some attempts to do that for a TF-DNA complex: http://www.pnas.org/content/110/49/19796. Note that the rotational degrees of freedom are hard to sample and you may need some further assumptions about mesoscopic scales for the energies to be meaningful. 

Kind regards,

On 23 Oct 2014, at 15:35, Urszula Uciechowska <urszula.uciechowska at biotech.ug.edu.pl> wrote:

> Dear gromacs user,
> I would like to calculate Binding Free Energy Calculations for my
> protein-DNA complex (already run for 50ns). Is there any manual or
> tutorial (for more complex systems) available?
> best regards
> Urszula
> -----------------------------------------
> Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
> http://www.ug.edu.pl/
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