Florian Dommert wrote:
However I am very confident and in case of success, that there will be
soon an error estimate for the Ewald Sum available, which will be the first
step to the an implementation a tuning routine for the SPME paramters to
achieve optimal
balance between performance and accuracy ;)
I've already implemented a version of mdrun that actually computes the
RMS error in the force components under PME, and am planning to release
it soon.
Mark
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