AMBER Archive (2006)

Subject: AMBER: NMR restraints and LES

From: Sivakolundu, Sivashankar (Sivashankar.Sivakolundu_at_stjude.org)
Date: Mon Feb 20 2006 - 19:43:38 CST

Hello AMBER jocks,
I have a question about using NMR restraints in conjunction with LES.
The Amber manual says that the NMR restraints are "ensemble averaged"
when it is used with LES option. I would like to know how the NMR
restraints are applied on the LES copies. Say for example I have an NMR
restraint of 4A between atoms A and B (d(AB)) and I make three LES
copies, then is the restraint applied like this:
 
d1(AB)=4; d2(AB)=4; d3(AB)=4;
 
or like this
 
(d1(AB)+d2(AB)+d3(AB))/3 =4;
 
Thank you very much
 
Siva

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