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

[Florian Dommert]

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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 ?

/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
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