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

[Lutz Maibaum]

On Dec 24, 2013, at 2:29 AM, Szilárd Páll <pall.szilard at gmail.com> wrote:

> 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.


I updated the comparison chart with another simulation that uses the Verlet cutoff scheme:

http://faculty.washington.edu/maibaum/dppc_comparison/comparison.png

It might be too early to tell, but I’d say that there is no significant difference between using the Verlet and the group scheme in Gromacs 4.6.5 — they both give an area per lipid that too low (compared to results obtained with Gromacs 4.0.7). Using the Verlet scheme is about two times slower in performance than using the group cutoff scheme.

Best,

  Lutz