[gmx-developers] Fwd: [gmx-revision] check for rcoulomb=rlist with PME, Ewald and PPPM

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Wed Apr 5 08:28:31 CEST 2006

>> So if you had rcoulomb<rlist,
>> you should set rcoulomb=rlist and decrease ewald_rtol
>> to obtain the same beta as before.
> Since many people including myself use defaults for PME settings, we
> should make the defaults good enough, so why not make ewald_rtol = 1e-6
> by default?

I think that for many simulations the current 1e-5 is accurate enough.
In case you want less energy drift 1e-6 is better,
but you then also have to decrease the grid spacing or increase
the real-space cut-off.

Anyhow, I don't think is it a good idea to change this at a minor revision.


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