[gmx-users] free energy calculations in charged systems

Argyrios Karatrantos argyriosk at yahoo.com
Tue Nov 20 16:30:58 CET 2007

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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