Macs in Chemistry

Insanely Great Science

GROMAC 2019 released

 

I just noticed GROMACS 2019 was released on Dec 31 2018.

GROMACS http://www.gromacs.org is one of the major software packages for the simulation of biological macromolecules. It is aimed at performing the simulation of large, biologically relevant systems, with a focus on both being efficient and flexible to allow the research of a number of different systems

Several important performance improvements

  • Simulations now automatically run using update groups of atoms whose coordinate updates have only intra-group dependencies. These can include both constraints and virtual sites. This improves performance by eliminating overheads during the update, at no cost.
  • Intel integrated GPUs are now supported with OpenCL for offloading non-bonded interactions.
  • PME long-ranged interactions can now also run on a single AMD GPU using OpenCL, which means many fewer CPU cores are needed for good performance with such hardware.

Release notes here


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