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

[Eric Smoll]

Justin,

That is encouraging!  Thanks for the guidance and the rapid reply.

Best,
Eric

On Fri, Nov 30, 2018 at 12:30 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.
> Assistant Professor
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