[AMBER] energy decomposition with mmpbsa.py

From: victor ma <victordsma.gmail.com>
Date: Mon, 6 Jun 2011 12:07:29 -0500

hi all

I'm working on a protein-ligand binding problem and trying to get a
per-residue energy decomposition. I followed the tutorial on AMBER's
website, add this section into the mmpbsa.infile:


However, the run failed and it complains that it couldn't find any namelist
called "decomp". I checked amber11 manual. It says: "idecomp Specifies
whether or not to perform a decomposition analysis. (This option is not
currently supported, but will be included in a later version)". It so, how
do I get decomposed energies out of mmpbsa.py?

THanks a lot.

Best regards,
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Received on Mon Jun 06 2011 - 10:30:02 PDT
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