[gmx-users] free energy calculations in charged systems

Maik Goette mgoette at mpi-bpc.mpg.de
Wed Nov 21 09:15:36 CET 2007


Cant' give you a sound answer, but from what I heard from talking to 
people in the field, PME can't handle that properly. Maybe 
Cut-Off/Reaction-Field should be the long-range treatment of choice. 
Still, I don't know, if there may occur problems with that.

Maybe David (both) or Berk have some more sound comments on that.


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/

Argyrios Karatrantos wrote:
> Hi all, 
> i am  working in polyelectrolyte solutions, and i would like to calculate the free energy 
> for the polyectrolyte system (charged) to change to a neutral (non-charged) system.
> The question is if it feasible to use the PME electrostatics in gromacs for the above
>  free-energy calculation.
> thanks
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