[AMBER] running MMPBSA.py on an NMR ensemble

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Sat, 12 Oct 2013 16:50:54 +0300

Greetings,

I am wondering if there is any straight forward way to get the per-residue
free energy decomposition from an NMR ensemble in pdb format. I know
MMPBSA.py can be run with a single frame, but in my case I guess I must
solvate and equilibrate each frame of the NMR ensemble by imposing
holonomic constraints to the protein dimer, and then concatenate to create
an input trajectory. Is this correct?

thanks in advance.
Thomas

-- 
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
          tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sat Oct 12 2013 - 07:00:02 PDT