[gmx-users] GROMACS 5.0 - second beta released!

Mark Abraham mark.j.abraham at gmail.com
Wed Jan 29 11:15:27 CET 2014

Hi GROMACS users,

The second beta release of GROMACS 5.0 is available! We are making this
available to you to get an early taste of how GROMACS 5.0 will look and
work, and most importantly to get feedback from you about how well things
work. While we try our hardest to keep the quality of GROMACS as high as
possible, we're human, we overlook things while doing other things, and we
need your many pairs of eyes to help build a tool that we can all use to do
good science! We'd love it if you could try this new version of GROMACS out
on the kinds of work that you do, and let us know what you think - good and
bad! Please do not use this version for doing science you plan to publish -
it needs more testing before it's reliable enough for that.

What new things can you expect? The things I mentioned here
still apply - so a C++98 compiler and CMake of at least version 2.8.8.
We have added

* support for the new TNG compressed trajectory format

* a feature for "computational electrophysiology" simulations, to simulate
a steady-state ion concentration difference between compartments of a
double membrane

* lots of internal cleaning of the house

* various bug fixes

Please see the link to the release notes below for more details. All the
content of GROMACS 4.6.5 (and that planned for 4.6.6) is present, apart
from features that have been removed.

There's quite a few other shiny features the hard-working GROMACS
developers are still polishing, including supporting the few remaining
algorithms missing from the Verlet cut-off scheme, adding support for Intel
Xeon Phi, and more. If those sound interesting to you, please take a look
at the work in progress at http://gerrit.gromacs.org - early testers and
reviewers of code are always welcome!

We're still a few weeks from a release candidate, and then a final release,
and it all relies on people joining in and helping us test! We hope you
will consider making that contribution, so we we can continue to deliver
high-quality free simulation software.

You can find the code, manual, release notes, installation instructions and
suite at the links below.






Happy testing!

GROMACS development manager

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