Florian Dommert wrote:
* Mark Abraham <[email protected]> [2009-06-17 14:14:22 +1000]:
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.
That is very nice to hear, how do you compute the error ? By comparing
to an
Ewald Sum ?
Holding beta fixed, I compare force components with those from a
converged real-space summation and high Fourier grid density &
interpolation order.
Mark
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