<p dir="ltr">Hi GROMACS users,</p>
<p dir="ltr">The day is finally here - GROMACS 4.6 is out!</p>
<p dir="ltr">As you've probably heard by now, there are lots of wonderful new performance features, including<br>
* a native GPU implementation layer - thanks to some heroic work from Szilard Pall and Berk Hess, with special thanks to Mark Berger & Duncan Poole from NVIDIA for their excellent advice and support<br>
* new implementation of Verlet kernels with guaranteed buffered interactions, with very good energy conservation<br>
* brand new classical nonbonded interaction kernels, supporting any of SSE2, SSE4.1, AMD's 128-bit AVX with FMA support, or Intel's 256-bit AVX SIMD acceleration, for 30-50% faster performance<br>
* use of OpenMP for better intra-node scaling<br>
* much improved automatic load balancing, including between direct-space and PME nodes<br>
* improvements to integration algorithms, including lots of new free energy options</p>
<p dir="ltr">You can find the code, release notes, installation instructions and test suite at the links below.</p>
<p dir="ltr"><a href="ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz">ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz</a><br>
<a href="http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x">http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x</a><br>
<a href="http://www.gromacs.org/Documentation/Installation_Instructions">http://www.gromacs.org/Documentation/Installation_Instructions</a><br>
<a href="http://gromacs.googlecode.com/files/regressiontests-4.6.tar.gz">http://gromacs.googlecode.com/files/regressiontests-4.6.tar.gz</a></p>
<p dir="ltr">If you have downloaded a 4.6 tarball already, we encourage you to get the latest one - a last-minute bug fix forced us to change plans.</p>
<p dir="ltr">PDF installation instructions, and an updated manual release will follow in the coming week.</p>
<p dir="ltr">A 4.5.6 bug-fix release has been prepared, and all its fixes are present in 4.6. We're still preparing its release notes, and will announce the release shortly.</p>
<p dir="ltr">For those of you using our git repository, please be advised that that last-minute bug fix required us to move the tag for the 4.6 release. Your repo will not change that for you automatically.</p>
<p dir="ltr">Happy simulating!</p>
<p dir="ltr">The GROMACS development team</p>