[gmx-users] Doubt about the Gromacs versions

Justin Lemkul jalemkul at vt.edu
Thu Apr 25 16:18:07 CEST 2013

On 4/25/13 9:48 AM, Richard Broadbent wrote:
> The 4.6.1 release is a more advanced version of gromacs with the latest kernels
> and features (GPU support, verlet cut-offs etc.).
> 4.5.7 is a maintenance release for those of us who for whatever reason wish to
> keep using the older 4.5.x series release. It mainly adds fixes made to the
> 4.6.x series to the 4.5.x version of the code. I use it as most of my
> calculations were conducted in 4.5.5 so this version allows me to use exactly
> the same setup as I was using before.
> If you are starting a new project I would suggest that the 4.6.x series is what
> you should use as it is substantially faster (for a system I'm running that
> contains no water on an Intel sandy-bridge system it is more than 50% faster).
> This series will also probably receive more attention in terms of bug fixes and
> new releases (though I'm not a developer so I could be wrong about that).

Quite right.  4.5.7 is expected to be the last version in the 4.5.x series, and 
I suspect that will be true unless we discover some catastrophic bug that needs 
to be patched in older versions.  4.6.x (and the eventual transition to 5.0) 
will receive the greatest amount of attention from here on out.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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