[AMBER] How by residue decomposition in MMPBSA.py is performed?

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From: Irina Ivanova <irinaanatolieva.abv.bg>
Date: Tue, 13 Sep 2016 07:53:48 +0300 (EEST)

   Dear Amber users,





   I want to ask how residue decomposition in MMPBSA.py is perfromed? Are terms computed for individual atoms and then all atoms in a residue summed? Why with inp=2 (default value) non-polar solvation term is always zero? What is the practical difference between
idecomp = 1 and
idecomp = 2?
  Thank you very much for your time.
  Irina

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Received on Mon Sep 12 2016 - 22:00:02 PDT