[gmx-users] First beta release of GROMACS 2020

Paul bauer paul.bauer.q at gmail.com
Wed Sep 25 15:18:09 CEST 2019

Hi GROMACS users,

The first beta release of GROMACS 2020 is available!

We are making this available to you to get an early taste of how GROMACS
2020 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 really need you to test your kinds of
simulation on your hardware, both for correctness and performance. This is
particularly important if you are using "interesting" hardware or
compilers, because we can't test all of them!

Please do not use this version for doing science you plan to publish - it
needs more testing before it’s reliable enough for that. Similarly, please
don’t use this version as a base for a project that bundles or forks

What new things can you expect? (See the release notes for more details.)
* Modular simulator for running a number of default simulations.
* Improved support for gmxapi Python API, version 0.1.0
* Ability to run density guided simulations.

There’s lots of other new things, and a few old things removed - please see
the release notes for the complete list. All the content of GROMACS 2019.3
is present, (as well as some fixes targeted at 2019.4),
apart from features that have been removed.

If all goes to plan, we hope to ship the final 2020 release in time for the
New Year, but that relies on people joining in and helping us test! We hope
you will consider making that contribution, so that we can continue to
deliver high-quality free simulation software that will be useful to you on
January 1.

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

Code: ftp://ftp.gromacs.org/pub/gromacs/gromacs-2020-beta1.tar.gz
Documentation: http://manual.gromacs.org/documentation/2020-beta1/index.html
(includes install guide, user guide, reference manual)
Release Notes:
Test Suite:

Happy testing!

Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab

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