[gmx-users] PME and solvation free energy for individual ions

Eric Smoll ericsmoll at gmail.com
Fri Nov 30 19:56:48 CET 2018

Hello GROMACS users,

In systems that require accounting for long-range electrostatic
interactions, is there a reasonable MD strategy for calculating the
solvation free energy of individual ions (I am not worried about ion
pairs)?  If I use the BAR method, I will be transitioning between a system
with a net charge and a system without a net charge.  I am worried this may
cause PME artifacts.


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