Release Notes

v 1.1.7 September 2022

General Notes

  • Minor bug fixing

Cube Updates

  • Bug in building the MDComponent object from the input molecule has been fixed.


v 1.1.6 June 2022

General Notes

  • Add new Cube for checking the wall clock time of production runs

  • G4/G5 AWS instances support for OpenMM/GROMACS

  • Minor bug fixing

New Cubes

  • MDSpeedChecker Cube. This Cube estimates the wall clock time a production run will require and if the estimated time exceeds the 12 hour time limit, the Cube will fail the job.

Cube Updates

  • All Cubes have been updated for improved exception handling.


v 1.1.5 April 2022

General Notes

  • New Cubes for Long Trajectory MD support; these are Cubes to enable iterative Floes.

  • Package dependencies update

  • Minor bug fixing

New Cubes

  • MDProxyCube. The MD Proxy Cube runs chunks of MD simulations in cycles till the desired total MD running time has been reached

  • MDRecoveryRestartProxyCube. This Cube is able to restart or recover a previously run long MD simulation. It is used in association with the MD proxy cube.

Cube Updates

  • All the MD Cubes are by default pinning g3 spot instances to improve reliability.


v 1.1.2 December 2021

General Notice

  • Better Implicit Solvent Support

  • Add CPU support to OpenMM and Gromax

  • Add HMR support to Gromax

New Cubes

  • MDAPIDatasetConverterCube

Cube Updates

  • All the MD cubes have been updated to support Implicit Solvent simulations