[gmx-users] Electrostatic forces

Florian Dommert dommert at icp.uni-stuttgart.de
Wed Jun 17 07:13:54 CEST 2009

* Mark Abraham <Mark.Abraham at anu.edu.au> [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 ?



> Mark
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Florian Dommert

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Tel: +49 - 711 / 6856-3613
Fax: +49 - 711 / 6856-3658

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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