[gmx-developers] New mdp parameter

[Berk Hess]

This would indeed be very useful.
But I would rather wait with introducing new pme parameters until we
have a proper
SPME error estimate built into grompp or mdrun.

As a temporary solution we could let ewald_rtol set beta directly or
1/beta when it is negative.

Berk

Florian Dommert wrote:
> Hello,
>
>  when talking about the next release I have a small request. So far
> the splitting parameter of the Ewald routines can just be supplied
> indirectly via the parameter ewald_rtol. However as I have almost
> finished the implementation of an error estimate for the SPME it would
> be very useful to be able to input the splitting parameter beta
> directly. So far I always achieved this by patching ewald_util.c, that
> calc_ewaldcoeff returns just the positive value of dtol, if the input
> of dtol is negative.
> So what do you think bout adding a new parameter to the mdp file like,
> ewald_beta or ewald_split, that is just used if larger than zero ?
>
> Cheers,
> 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 <mailto:dommert at fias.uni-frankfurt.de>
> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
> <http://fias.uni-frankfurt.de/%7Esimbio/Florian_Dommert>
>