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

jkrieger at mrc-lmb.cam.ac.uk jkrieger at mrc-lmb.cam.ac.uk
Tue Dec 17 22:20:24 CET 2013

You can't attach things to the list. Perhaps you could upload it to
dropbox or something and give us a link.

> Thank you all for your comments! It's interesting that Patrick ran into
> the same issues just a few days earlier.
> Following your suggestions, I started some simulations with the
> "Reaction-Field-nec" coulombtype. So far those have run for only about 30
> nanoseconds, but based on the attached graph I would assume that they will
> still result in an area per lipid that is lower than that obtained with
> Gromacs 4.0.7.  I will update the bug report on redmine once the
> simulations have progressed a little more.
> What would the next step be trying to debug this issue? Is it possible to
> output only the various components of the forces (in particular, those
> induced by the reaction field)?
> Best,
>   Lutz
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