[gmx-users] Why should I update my Gromacs to v. 5.x?

Mark Abraham mark.j.abraham at gmail.com
Thu Jan 26 11:37:52 CET 2017


There's bugs in all old versions, and we stop fixing them in a major
version after a year or two (and you aren't getting those fixes in 4.6.6 or
4.6.7, either). Whether that matters is up to you and the
http://www.gromacs.org/About_Gromacs/Release_Notes. (Sadly, that isn't fun
reading.) Similarly, the new features in each major version are described
there for them. There's been numerous noteworthy enhancements to CPU
threading and SIMD support, but what benefits you get depend on what you
simulate, on what hardware, and the extent to which your performance is
dominated by aspects that run single-threaded (ie PLUMED). See also


On Thu, Jan 26, 2017 at 9:23 AM Simone Bolognini <simo.bolognini at gmail.com>

> Dear all,
> for the past two years I have been a Gromacs 4.6.5 user because I was using
> it in combination with an old version of Plumed (v. 2.0.2). Now I'm
> starting to consider to update my Plumed code so that I can use it with the
> latest version of Gromacs. This is going to take some time and at least a
> few days of coding, so I was wondering: are there particular reasons to
> give up on 4.6.x and update to 5.x? If so, which ones? Consider that I do
> not need GPU acceleration.
> Thanks a lot for your answers!
> Simone
> --
> Simone
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