Release Notes

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