AMBER Archive (2005)

Subject: AMBER: Restraints

From: kanon gemini (gemini_nokanon22_at_yahoo.fr)
Date: Mon Aug 22 2005 - 05:58:25 CDT


hi all
I'm using amber 8 and i performed MD with nmr
restraint.
I try different constraints with option ialtd=0
and if i understant give you a flatt-bottomed
potential
with if r1<=R<r2 E=0, r4<=R<r1 linear (which equation
is used here is f(R)=rk2*R?) and r3<=R<r4 parabolic
(which equation is used here is f(R)=rk2*R²?)
my question: it is possible to obtain a flat-bottomed
potential in the region r4<=R<r1 i.e. f(R)=rk2 instead
of f(R)=rk2*R?
Thanks

        

        
                
___________________________________________________________________________
Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger
Téléchargez cette version sur http://fr.messenger.yahoo.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu