Hello:
I just found a pretty nice free energy calculation methods: FEP MAPPER.
It can make a "energy circle" between different scalefold ligands which
improved a lot for the free energy values.
https://simtk.org/home/leadoptmap
I am just wondering, is it possible to do it in Gromacs?
Thank you very much.
Albert
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
