[gmx-users] PME and solvation free energy for individual ions
ericsmoll at gmail.com
Fri Nov 30 20:56:58 CET 2018
That is encouraging! Thanks for the guidance and the rapid reply.
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
> > with a net charge and a system without a net charge. I am worried this
> > 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 A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
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> Virginia Tech Department of Biochemistry
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> jalemkul at vt.edu | (540) 231-3129
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