Ionic and atomic radii are the same..? Wow! You should reparametrize Fe(+++) obviously. Dr. Vitaly V. Chaban
Виталий Витальевич ЧАБАН On Fri, Jul 25, 2014 at 1:39 PM, #SUKRITI GUPTA# <sukriti...@e.ntu.edu.sg> wrote: > Dear Gromacs users, > > > I wanted to simulate metal ions in gromacs. For Fe+2, I have lj potential > parameters already defined in OPLSAA forcefield, so I wanted to know if I > want to add FE+3 in my simulation, then the LJ parameters for it will be > different from that of Fe+2 or same? > > > I thought it will be same because vander waals radii is defined for a element > and not ion, hence it will be same for Fe or Fe+2 or Fe+3. > > > Regards > > Sukriti > > > [https://wis.ntu.edu.sg/graphics/tms/ntulogofit2.gif] > > Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI@N) | > Nanyang Technological University > N1.3-B4-14, 50 Nanyang Avenue, Singapore 639798 > Tel: (65) 81164191 GMT+8h | Email:sukriti...@e.ntu.edu.sg | > Web:erian.ntu.edu.sg<http://www.ntu.edu.sg/home/xuzc/People.html> > > > -- > 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.
