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

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Tue Dec 17 23:45:28 CET 2013

On 17.12.2013 20:58, Lutz Maibaum wrote:
> What would the next step be trying to debug this issue?

You could, just for debugging, give nstlist=1 a try
(instead of nstlist=5)?

I tried this today on a "quadrupled" version of your
system (duplicated in x, and y direction, 512 lipids),
which resulted at an area of around 0.605 nm² (still
growing, incredible slow computation). The very same
system at nstlist=5 ends up at around 0.575 nm².

Maybe this is a hint for the developers?



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