VMD-L Mailing List

From: Efthymiou, Christos (christos.dereschuk.20_at_ucl.ac.uk)
Date: Thu May 12 2022 - 13:55:43 CDT

Hello,

I am using QwikMD/NAMD to run a 10 ns simulation of a protein-protein complex involving two protein chains. I have completed the simulation, and now I would like to calculate the free binding energy of the complex. Is there a way to calculate the binding energy of a protein complex in VMD? A GUI-based method would be preferable.