AMBER Archive (2004)

Subject: AMBER: question on mm-pbsa

From: cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Wed Sep 01 2004 - 04:48:54 CDT

Dear AMBER users,

I have questions about nonpolar contribution calculated in mm-pbsa.
If I use Delphi to calculate the electrostatics. Is this contribution
calculated in Delphi
or in Sander (I do not use Molsurf).
In the example given in the manual of AMBER7, the parameters SURFTEN and
SURFOFF
used to calculate this nonpolar contribution are different between PB
and GB :
For Delphi : SURFTEN=0.00542 and SURFOFF=0.092
For GB : SURFTEN=0.0072 and SURFOFF=0.00
What is the reason for this difference ?

Thanks in advance,
Fabien 

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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