Hi Andrew, For such ions you'll need QM methods to properly describe the interactions with a protein.
Cheers, Tsjerk On Mar 16, 2014 4:22 PM, "Andrew Bostick" <andrew.bosti...@gmail.com> wrote: > Dear gromacs users > > I want to obtain enthalpy of Cu2+ + my protein interaction. > > How to calculate that? Is g_energy appropriate for my case? > > > Any help will highly appreciated. > -- > 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. > -- 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.
