[gmx-users] PME

Mark Abraham mark.j.abraham at gmail.com
Thu Dec 1 11:50:56 CET 2016


Not directly, and anyway the PME grid only has the long-ranged component of
anything. You could use mdrun -rerun to compute the potential via adding a
new test particle to the system in its own energy group and observing its
energy as you move its position.


On Wed, Nov 30, 2016 at 7:11 PM Moradzadeh, Alireza <moradza2 at illinois.edu>

> Dear GROMACS Users,
> I am looking to calculate electric potential for confined fluids. I guess
> that PME solver of GROMACS should have electrostatic potential value in its
> grids but I am not sure how to get access to this information. Can you let
> me know if there is a way to find access to those information.
> Thanks,
> Alireza
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