See the following paper (http://pubs.acs.org/doi/abs/10.1021/ct400109a) for some examples of diffusion calculations in GROMACS.
The finite size correction for diffusion coefficients is something different than the long range energy corrections. A discussion of this (I can't vouch for all the details, I just googled) is here: http://pubs.acs.org/doi/abs/10.1021/jp0756247 On Thu, Aug 18, 2016 at 6:37 AM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > I would also consider using a pressure-coupling algorithm that isn't known > to create the wrong velocity distribution. > > Mark > -- > 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.
