[gmx-users] PME and solvation free energy for individual ions
jalemkul at vt.edu
Fri Nov 30 20:30:13 CET 2018
On 11/30/18 1:56 PM, Eric Smoll wrote:
> 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.
Benoit Roux's group looked at this some years ago. The errors are
negligible, both with respect to PME background neutralizing charge and
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
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