Re: [AMBER] Total interaction energy between monomeric units of a dimer

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 26 Aug 2015 13:21:49 -0400

On Wed, Aug 26, 2015 at 1:04 PM, anu chandra <anu80125.gmail.com> wrote:

> Hello,
>
> Is it possible to add some provision for doing group decomposition in
> future versions of MMPBSA.py ?. All I meant is, to sort out the already
> decomposed (pair-wsie) different energy terms based on different group of
> residues that read as input from mmpbsa.in, i.e. say between group 1 (
> RES
> 1 10) and group 2 (RES 200 250).
>

‚ÄčIt's certainly possible, but I don't know how likely it is... It is not a
trivial piece of code to add, you can post-process it from the per-residue
decomposition, and there are a number of ways to do it (many of which are
possible without adding to the code).

All the best,
Jason
-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Aug 26 2015 - 10:30:04 PDT
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