[gmx-users] Electrostatic forces

Berk Hess gmx3 at hotmail.com
Wed Jun 17 13:54:07 CEST 2009


I think there is still a general issue with optimizing the PME settings
(or settings for any electrostatics method) for MD simulations.
The question is what exactly one should optimize.
If you do a single point calculation, you might only want to minimize
the force error. But for MD you might also want good energy conservation.
Optimizing the RMS force is certainly not the best choice,
since that would lead to a large ewald_rtol, which gives small
errors before the cut-off and on most of the long-range part,
but large errors just beyond the cut-off. This will lead to bad
energy conservation. Even an absolute force error will probably
lead to a too large ewald_rtol.


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