Re: [AMBER] Energy units in mm-pbsa calculations

From: Jason Swails <>
Date: Thu, 8 Apr 2010 08:45:43 -0400

On Thu, Apr 8, 2010 at 12:45 AM, <> wrote:
> Thanks a lot for your reply.
> Is there a way by which I can consider all interactions between two residues
> except the backbone-backbone component? (i.e sidechain of first and sidechain
> and backbone of second + backbone of first and the sidechain of second)
> Thanks a lot in advance for any help.

You will have to manipulate the numbers you have to get the numbers
you want (i.e. by taking appropriate linear combinations). I have not
thought through it completely yet, but it seems like there might be
enough information to extract the information you're looking for
(however, other than the information that's printed, decomp can't do
anything else).

All the best,

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student

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Received on Thu Apr 08 2010 - 06:00:03 PDT
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