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

Lutz Maibaum lutz.maibaum at gmail.com
Tue Dec 17 20:59:02 CET 2013

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)?



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