Re: To PME , Do the simulation need a neutral charged system?

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Tue Sep 21 2004 - 05:16:26 CDT

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This question has already been raised at least once, see the thread that
starts there:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/0674.html

This may not give you the definitive answer you're looking for. I'm not
completely satisfied with this, either.

Regards,
Jerome

Le Mardi 21 Septembre 2004 11:54, mashaojie163 a écrit :
> Dear Sir:
> I have seen many simulation using full- electrostatics method (PME)
> need add some ions to neutralize the system. I do not know if the system
> of simulation must be neutral charged. Please tell me. what impacts if the
> system is not charged?
> Best regards
> Ma Shaojie

-- 
Jérôme Hénin
Equipe Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS    UMR 7565
B.P. 239	54506 Vandoeuvre-lès-Nancy Cedex
Tel : (33) 3 83 68 43 95	Fax : (33) 3 83 68 43 71
http://www.edam.uhp-nancy.fr/

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