[gmx-users] binding Free energy

[Erik Marklund]

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,
Erik

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/
> 
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.