[gmx-users] Umbrella sampling-protein-ligand complex

[Archana Sonawani]

Hi,

I have performed simulations for 3 different ligands complexed with the
same protein. I want to compare the binding energies of these different
three complexes. Will umbrella sampling be useful in this case?

Regards,

Archana Sonawani-Jagtap
Junior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339