Dear AMBER users,
I am trying to understand the tutorial of AMBER Advanced Thermodynamic
Integration methods to mutate a ligand bound to a protein tutorial.
Link: https://ambermd.org/tutorials/advanced/tutorial39/index.php
It is mentioned in the tutorial that, one edge is introduced to convert H
to Cl i.e, alchemical transformation. But, I would like to know, if I have
multiple functional groups, then how alchemical change has to be
incorporated in the TI calculation using ACES ?
Your suggestions would be highly appreciated.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
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Received on Sat May 11 2024 - 00:30:02 PDT
