[AMBER] MMPBSA.py for complex or receptor or ligand only

From: Bruno Falcone <brunofalcone.qo.fcen.uba.ar>
Date: Fri, 15 Jul 2016 11:10:17 -0300

Hi, I'm doing an MMPBSA.py calculation for a protein tetramer with
identical ligands in each of its four binding sites.

I'd like to calculate the binding energy for each ligand and was
wondering if there's a way to do calculations with MMPBSA.py for each of
the components (complex, receptor or ligand) independently, since if
that is the case I can reuse the complex calculation for each of the
binding sites as they are identical.

This could also be very useful for restarting failed calculations, since
for example if it fails at the receptor calculation, the complex part
wouldn't need to be redone.



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Received on Fri Jul 15 2016 - 07:30:02 PDT
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