[gmx-users] How to calculate binding free energy of the charged ligand and protein

Shradheya R.R. Gupta shradheyagupta at gmail.com
Wed Dec 25 09:06:45 CET 2019


Hi,
I encountered a problem during binding free energy calculation, as my
ligand and protein is charged, periodic boundary conditions will introduce
large artifacts. Is there a way or tutorial to correct this.

Thank you,
Shradheya Gupta
DBT-BIF University of Rajasthan


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