[gmx-users] free energy calculations in charged systems
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
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.
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