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

[Justin Lemkul]

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 
box size.

-Justin

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Justin A. Lemkul, Ph.D.
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