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

[hess at sbc.su.se]

Hi,

Does this already contain the change (wrt the previous g_tune_pme
error estimate) of not using the initial coordinates, but a uniform
distribution?

Berk

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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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