[gmx-users] Re: Ligand Internal energy

Tom Dupree t.dupree at unsw.edu.au
Thu Sep 6 06:53:29 CEST 2012

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. 

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