[gmx-developers] New mdp parameter

[David van der Spoel]

On 6/3/10 11:45 AM, 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 ?
>
For development now you can use the userreal[1234] and userint[1234]. 
Once it is finished and we decide this should go into gromacs (which is 
difficult to judge from your mail now) we can of course add options to 
the mdp file.

> 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/~simbio/Florian_Dommert>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se