[gmx-users] User-PME

O'Neill, David D.O-Neill at warwick.ac.uk
Wed Aug 6 15:36:39 CEST 2014

Hello gromacs users,

I have a question about the mdp option User-PME. I am right in saying that if I choose a potential for the electrostatics, f(r) in my user tables, it is just for the real space part of the Ewald sum and then User-PME calculates the reciprocal and self-correction terms? Or do I need to include these in the f(r) function in my user tables?

Any help is much appreciated.



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