User guideΒΆ
The GROMACS plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations. This plugin is being developed as part of the Physical Sciences Data Infrastructure programme to improve the practices around data within the Physical Sciences remit area within the UK.
This package is currently a work in progress and we continue to add more complete functionality to this plugin in the coming months.
The design pattern we are aiming for is to simply allow researchers to capture the full data provenance for their simulations by only switching on an AiiDA conda environment, along with modifying your command lines very slightly.
This means that you should gain access to powerful FAIR data practices without wholesale cultural or usage pattern shifts in your daily work.