[AMBER] Single-Point MM-PBSA/GBSA Energy Calculations

From: Naiem Issa <naiem.issa.gmail.com>
Date: Sat, 14 Jan 2017 11:20:10 -0500


I wanted to see if it is possible to perform single-point energy
calculations for MM-PBSA/GBSA using MMPBSA.py in Amber. I have thousands of
protein-ligand complexes that were obtained via docking and would now like
to perform single-point energy calculations on the final docked complexes.
Is there a way to do this directly on the complexes without having to do MD
simulations and obtaining trajectories? Apologies for the very basic
question as I am new to this.

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Received on Sat Jan 14 2017 - 08:30:03 PST
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