[gmx-developers] Tool to estimate the error for SPME

[Florian Dommert]

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On 08/25/2010 08:37 PM, David van der Spoel wrote:
> On 2010-08-25 19.58, Rossen Apostolov wrote:
>> Hi Florian,
>>
>> On 08/25/2010 05:20 PM, Florian Dommert wrote:
> Hello,
> 
> finally I have prepared a tool g_pme_error that allows to estimate the
> error of SPME and tunes ewald_rtol to minimize the error. It is MPI
> enabled and contains a claim for citing the corresponding reference
> where the error estimate is described.
> 
> Are you interested to put this into the master branch of gmx ?
> 
>>> Yes, definitely. I suppose it's mostly a standalone tool? You can submit
>>> a patch against the release-4-5-patches branch.
> 
>> What about plans to merge the functionality with g_tune_pme? Weren't you
>> going to talk to Carsten about that?
> 
>> The problems of tuning accuracy and performance are intertwined of
>> course...

I haven't talked to Carsten so far, but this would be the next step. As
soon as it is in the repository he also can easily access it and add a
feature within g_tune_pme.

So what should I do to merge the branches ? I have an updated master
branch, added my files, updated the Makefile in src/tools and the
citation database.

/Flo

> 
>>>
>>> Rossen
> /Flo
> 
> -- Florian Dommert
> Dipl.-Phys.
> 
> Institute for Computational Physics
> 
> University Stuttgart
> 
> Pfaffenwaldring 27
> 70569 Stuttgart
> 
> Phone: +49(0)711/685-6-3613
> Fax: +49-(0)711/685-6-3658
> 
> EMail: dommert at icp.uni-stuttgart.de
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
>>

- -- 
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658

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