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

[Szilárd Páll]

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.maibaum at gmail.com> wrote:
> 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:
>
> 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
>
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