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

From: David A. Case <case.scripps.edu>
Date: Fri, 12 Dec 2003 13:57:47 -0800

On Thu, Dec 11, 2003, Florent Barbault wrote:
>
> 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.

None of the current Amber force fields have a special H-bond term. As you
noticed, they treat this as electrostatic and van der Waals. Aside from
writing new code, there is nothing that you can switch on.

...regards...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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Received on Wed Jan 14 2004 - 15:53:08 PST
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