Dear Amber users,
I have been using MM-PBSA (AMBER 11) for free energy calculations of a
protease-ligand complex. According to manual, there is the possibility of
per residue and pair wise decomposition of binding energy.
Is it possible to perform per atom decomposition for a ligand/drug, namely
to see the energy contributions for individual ligand atoms (C, N, O etc.)?
Thank you very much
Haralambos Tzoupis, PhD student
National Hellenic Research Foundation
Athens, Greece
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Received on Thu Jun 20 2013 - 03:00:02 PDT
