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

Lutz Maibaum lutz.maibaum at gmail.com
Wed Dec 18 00:13:26 CET 2013

On Dec 17, 2013, at 1:55 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> I would suggest using mdrun -rerun magic-configuration.gro -s some.tpr on
> whatever combinations of .mdp settings and GROMACS versions make sense, to
> observe that there is a difference that can be reproduced, and which .edr
> fields show it.

I did that for the 53A6-L forcefield and the configuration posted at


The various "energies" reported by Gromacs 4.0.7 and 4.6.5 are those:


It does look like the main differences come from the virial (and therefore pressure). I was surprised that even the temperatures are slightly different. These calculations are done in single precision.

> correction terms before recording any data. Note that the RF terms need not
> be the primary problem - using the wrong form of long-range correction
> would be a possible candidate, and there's doubtless others.

Dispersion correction has been turned off, so hopefully that's not the culprit (but of course you are right that there are plenty others).



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