Just wondering, has anybody done a comparison with the Verlet scheme? It could be useful to know whether it produces results consistent with the 4.6 group scheme implementation or exhibits different behavior.
Cheers, -- Szilárd On Sun, Dec 22, 2013 at 1:08 AM, Lutz Maibaum <lutz.maib...@gmail.com> wrote: > On Dec 20, 2013, at 3:17 PM, Patrick Fuchs > <patrick.fu...@univ-paris-diderot.fr> wrote: >> to follow up on this, the simulation with "Reaction-Field-nec" under 4.5.3 >> has completed. The final area is 0.60 nm^2 (see >> http://redmine.gromacs.org/issues/1400 for the plot). Lutz, you mentionned >> you tried a simulation with nstlist=1, could you give feedback on red mine? > > > I uploaded another comparison to redmine: > > http://redmine.gromacs.org/attachments/download/1114/comparison.png > > It indeed looks like setting nstlist=1 allows one to recover the results form > Gromacs 4.0.7 with nstlist=5 (but it is computationally not really feasible). > > Best, > > Lutz > > -- > 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.
