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

Florian Dommert dommert at icp.uni-stuttgart.de
Fri Aug 27 12:14:55 CEST 2010

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On 08/27/2010 11:38 AM, hess at sbc.su.se wrote:
> 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?


 not so far. I am thinking about the best way to sample the box
uniformly without meeting the PME grid nodes. My current thoughts are to
sample the box in (k+1)(k-1) points in every dimension, where k is the
number of grid points in the respective direction. However I have to
test if this is enough or too much.

I put the current code in gromacs to make it easier to Carsten to access
it and adapt g_tune_pme if desired. At the beginning we wanted to
incorporate the tool into g_tune_pme, but as g_pme_error is MPI enabled
problems arise, when an MPI program starts a further MPI program.

As soon as possible I will implement this and contact Carsten to discuss
how and if g_pme_error will be incorporated into g_tune_pme.


> Berk
> 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
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Florian Dommert

Institute for Computational Physics

University Stuttgart

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