[gmx-users] Re: Ligand Internal energy

[Tom Dupree]

I have been avoiding TI or FEP as I doubt my ligand parametrisation is good
enough to warrant the effort. What I am trying to do is get a rough method
working as a secondary screen in a lead optimisation effort. I am not trying
to be perfect, I am just trying to be better than docking at this point.

Thank you for the clustering + weighting idea, I will look further into it. 




--
View this message in context: http://gromacs.5086.n6.nabble.com/Ligand-Internal-energy-tp5000822p5000827.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.