Hi, is anyone aware of any (systematic) studies on the effect of
ewald-rtol on accuracy (and performance) of the PME calculation?
I’ve seen some discussions on the old forum about
ewald-rtol but I haven’t found any detailed testing.
From the 2018 manual:
The relative strength of the Ewald-shifted direct potential at
rcoulomb is given by
ewald-rtol. Decreasing this will give a more accurate direct sum, but then you need more wave vectors for the reciprocal sum.
Carnegie Mellon University