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

From: esmael (haddadian_at_uchicago.edu)
Date: Tue Aug 02 2011 - 18:54:03 CDT

Hi,

I tried using the "FullDirect yes" option using NAMD 2.8, but keep getting this error message

"FATAL ERROR: Communicate::sendMessage not from Pe 0" Any suggestions?

Thanks a lot,
Esmael

On Jul 19, 2011, at 2:45 PM, 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
>
>
> 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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