[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5

Lutz Maibaum lutz.maibaum at gmail.com
Sun Dec 22 00:15:11 CET 2013

On Dec 20, 2013, at 3:17 PM, Patrick Fuchs <patrick.fuchs at 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:


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).



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