We have just released the new version of ACEMD, Acellera’s molecular dynamics software specifically designed for fast execution on NVIDIA GPUs (see our benchmarks).

This new version brings the following improvements:

  • We have implemented support for machines with IBM POWER9 (ppc64le) CPUs and NVIDIA GPUs This machine architecture is becoming popular in HPC. For example, in the latest TOP500 list, the 2nd and 3rd supercomputers are of this architecture.
  • We have improved the CHARMM parameter parser. The files generated with CHARMM-GUI no longer trigger parsing errors.
  • We have implemented the trajectory output of forces and velocities (trajForceFile and trajVelocityFile). See the output options for details.

Check ACEMD documentation for more details, including the updated installation instructions and licensing options.

More questions? Contact us!