AMBER Archive (2003)

Subject: AMBER: a simple question about HBond energy...

From: Florent Barbault (florent.barbault_at_paris7.jussieu.fr)
Date: Thu Dec 11 2003 - 02:04:27 CST

Hi amber users,

I am a beginner with amber, and I'm trying to do simple molecular mechanics calculations. I'm a little bit surprised to see that the hydrogen bonding energy term is 0. I think that the h-bond contribution is comprised in the electrostatic and vdw energy terms, but is there any way to switch on this H-bond energy term? How should I do?
Any suggestion are highly appreciated.

Best wishes,
Florent

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Dr. Florent Barbault
Interface Traitement Organisation et DYnamique des Systèmes (ITODYS)
Université Paris 7 - Denis Diderot
1, rue Guy de la Brosse
75005 Paris (France)
bureau : (00-33) 01 44 27 68 21
email : florent.barbault_at_paris7.jussieu.fr
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