[gmx-users] GROMACS 2016.6 patch release available
paul.bauer.q at gmail.com
Fri Feb 8 11:37:33 CET 2019
Hi GROMACS users,
due to a recently discovered and fixed bug that caused unintended
behaviour of GROMACS that could result in wrong physical behaviour of
simulated systems, we decided to release one more point release of the
2016 branch of GROMACS, even though the branch has been official marked
out of support.
The bug affected force-switched LJ interactions only on the GPU,
normally only used in combination with the CHARMM force field. One possible
observation of the unphysical behaviour would be through apparent
distortion in membrane systems.
Please note that there have been some additional changes necessary to
allow this change to pass our verification pipelines, as those had
already been moved past the stage of supporting the 2016 branch. We
fully intend to support all previously tested configurations for this
branch, even though we had to disable testing for them.
The change itself is not expected to affect any results besides the
behaviour fixed by the bug itself.
You can find more information about the fixed bug itself in the release
As always, the code, test suite and documentation can be found at the
(including release notes, install guide, user guide, reference manual)
Test Suite: http://gerrit.gromacs.org/download/regressiontests-2016.6.tar.gz
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
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