[gmx-users] User-PME

[O'Neill, David]

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.


Regards


David