Dear gromacs users, I have 100ns of production run of a Protein-Ligand Complex, and I want to perform an MMPBSA calculation including water molecules of the binding site. Can I do that with g_mmbpsa tool ? I tried to obtain a new trajectory with the water molecules of the binding site, and the protein and ligand with VMD but I didn't succeed.
Any help will be apprecieated Thanks in advance, M. Gabriela -- 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 [email protected].
