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

[David van der Spoel]

On 2010-08-25 19.58, Rossen Apostolov wrote:
> Hi Florian,
>
> On 08/25/2010 05:20 PM, Florian Dommert wrote:
>> -----BEGIN PGP SIGNED MESSAGE-----
>> Hash: SHA1
>>
>> 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...

>
> 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
>> -----BEGIN PGP SIGNATURE-----
>> Version: GnuPG v1.4.10 (GNU/Linux)
>> Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/
>>
>> iEYEARECAAYFAkx1NNEACgkQLpNNBb9GiPnR4wCcCtdKhsJG3Df8MB3DpRGeaDyy
>> 8J4An0IsDXKABYHKJnVC3F9dY5M8dErB
>> =FXkk
>> -----END PGP SIGNATURE-----
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se