What about taking another alkali ion (are thery any in CROMOS53?) and adjusting sigma&epsilon to reflect smaller size of Li(+)?
Of course, lithium is a pretty polarizable guy with certain covalent bonding ambitions, but this does not prevent people to simulate it as a hard [+1e] sphere... Dr. Vitaly V. Chaban Виталий Витальевич ЧАБАН On Mon, Oct 6, 2014 at 2:57 PM, Hardy, Adam <ah...@hw.ac.uk> wrote: > Dear All, > > I find myself requiring lithium ions in a simulation using (a variant of) the > Gromos53A6 forcefield. > > Chaging forcefields is not an appealing proposition due to the time already > invested in the current one, so I was wondering had any suggestions or has > perhaps gone to the effort of creating parameters for it? > > Thanks, > > Adam Hardy > PhD Student > School of Engineering and Physical Sciences > Heriot-Watt University > Edinburgh EH14 4AS, UK > > > ----- > We invite research leaders and ambitious early career researchers to > join us in leading and driving research in key inter-disciplinary themes. > Please see www.hw.ac.uk/researchleaders for further information and how > to apply. > > Heriot-Watt University is a Scottish charity > registered under charity number SC000278. > > -- > 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.
