[gmx-users] Doubt about the Gromacs versions

Richard Broadbent richard.broadbent09 at imperial.ac.uk
Thu Apr 25 15:48:54 CEST 2013

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).


On 25/04/13 14:39, bipin singh wrote:
> Hi,
> Please let me know which one is the recent version of gromacs (with latest
> bugfixes) among the below.
> 4.5.7 and 4.6.1
> And what is the reason behind the update for 4.5.x versions if 4.6.x
> versions are already available.

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