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:
&decomp
idecomp=3,
dec_verbose=1,
/
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,
Victor
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Received on Mon Jun 06 2011 - 10:30:02 PDT
