* 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 firststep to the an implementation a tuning routine for the SPME paramters to achieve optimalbalance 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 ? Cheers, Flo
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-- Florian Dommert Dipl.-Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart Tel: +49 - 711 / 6856-3613 Fax: +49 - 711 / 6856-3658 EMail: [email protected] Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert !! PGP-ENCODED emails preferred !!
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