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

Justin Lemkul 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 
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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