On Thu, May 22, 2003, Lishan Yao wrote:
> I did an energy decomposition for one system composed of one
> organic molecule and several thousand water moleules.
It's not clear from your question what you defined as the "ligand" and
what you defined as the "receptor" for this example.
Usually, the waters are stripped away, and "ligand" and "receptor" are
some small molecule, and a larger molecule. It doesn't have to be done
this way, but without knowing how you divided things, I can't tell what
mm_pbsa would have done.
....dac
--
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David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
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Received on Fri May 23 2003 - 01:53:02 PDT
