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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