Re: PME or not PME? What happens if PME is turned off?

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Wed Jul 20 2011 - 03:03:10 CDT

On Tuesday 19 July 2011 21:45:48 Chris Harrison wrote:
> Actually, full electrostatics /is/ possible in NAMD. Use the
> fullDirect keyword "FullDirect yes". But beware, this option is not
> meant for production calculations as it is much slower than PME,
> scaling as O(N^2).
>
> -Chris
>

Thanks for the hint, I read about this, but it was not clear to me that NAMD
falls back to CutOff electrostatics instead to some sort of full elec. when
not using PME since the "fullElectFrequency" did not appear under the "set but
unused variable" listing. Maybe this section should be used more strictly ;-)

Or maybe I just didn't grasp the UG ;-)

Cheers,
Bjoern

-- 
Bjoern Olausson
Martin-Luther-Universitšt Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942

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