Decomposing the free energy contributions

From: Hrishikesh Dhondge (
Date: Fri Oct 07 2022 - 03:51:53 CDT


I am trying to compute the binding free energy for a protein and nucleotide
complex with MMPBSA using the CaFE plugin. And after that, I also want to
get the free energy contributions from each nucleotide and/or residue, but
I could not find any information about this.

Is it possible to do this in CaFE? If yes, how can one achieve this?

Thank you in advance!

Hrishikesh Dhondge

This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST