[gmx-users] Electrostatic forces

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jun 17 06:14:22 CEST 2009

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.


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