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

From: Chris Harrison (charris5_at_gmail.com)
Date: Tue Jul 19 2011 - 14:45:48 CDT

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

On Mon, Jul 18, 2011 at 3:27 PM, Jérôme Hénin <jhenin_at_ifr88.cnrs-mrs.fr> wrote:
> Hi Bjoern,
>
> If you turn PME off, you are running cutoff electrostatics. Yes, it's
> faster. And fullElectFrequency becomes irrelevant : there is no full
> electrostatics.
>
> Cheers,
> Jerome
>
> On 18 July 2011 11:10, Bjoern Olausson <namdlist_at_googlemail.com> wrote:
>> Hi,
>>
>> I just happened to run a simulation with PME turned off.
>
>

-- 
Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
char_at_ks.uiuc.edu                            Voice: 217-244-1733
http://www.ks.uiuc.edu/~char               Fax: 217-244-6078

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