AMBER: switching function for electrostatic interactions

From: Fabien Cailliez <fabien.cailliez.ibpc.fr>
Date: Mon, 12 Jun 2006 13:38:22 +0200

Dear all,

I am a little confused about which type of cut-off is used by sander or pmemd
when computing electrostatic interactions with PME.
I first thought that it was a sharp cut-off as is the case for van der Waals
interactions, but in the manual, I read that a cubic spline switching
function is used. I have tried to find an answer in the mailing list and in
the FAQ but did not find it (or did not understand), so I apologize if this
question has already been answered some time ago.

Thanks in advance for your help,
Fabien 

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez.ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
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Received on Wed Jun 14 2006 - 06:07:10 PDT
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