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. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
