Dear gmx users, I am confused on below questions:
1) Is it necessary to neutralize a protein without ligand? Does the PME method work with a charged protein correctly? 2) I have done lots of MD simulations at a charged complex structure (protein+ligand) with the PME method using GROMACS. I haven't come across with any problems because of the charge of the system. It means that the PME method works at a charged complex system properly. In spite of that, do you think that I need to neutralize a charged complex system? Can anyone comment on above questions? Cheers, -- Qasim Pars -- 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.
