[GaMD-discuss] Calculation of association and dissociation rate constant

[Chan, J. <jes...@ku...>]

Dear Professor Miao,

My name is Jessi, a graduate student from Department of Pharmaceutical Chemistry, University of Kansas. I am working on a protein-ligand complex using LiGAMD3, particularly interested on getting the binding rate constant. I noticed that in the tutorial there is no section for the calculation . Would you mind sharing more details or the scripts for the calculation?

Looking forward to hearing from you. Thank you so much.

Best regards,
Jessi