A workflow for molecular simulations based on bash scripting is established. A workflow environment enables the management of a large number of simulation jobs, makes processes reproducible, and allows for a quality control. Data and metadata produced by a workflow system are F.A.I.R. (Findable, Accessible, Interoperable, and Re-usable).
Ready-made modules for setting up molecular systems, performing molecular dynamics simulations, and analyzing trajectories will be publicly available.
Project Members
Dr.