Aimed at: Anyone interested in setting up and running molecular simulations

Requirements: Python and Jupyter

Abstract: This workshop aims at giving a broad introduction of the functionalities of BioSimSpace, the flagship software being produced in partnership with CCP-BioSim/HEC-BioSim. BioSimSpace provides a Python API to commonly used simulation packages such as Gromacs, Amber and NAMD that allows the setup and running of complex molecular simulations as well as their analysis. The workshop will cover parameterisation of small molecules and proteins, solvation, minimisation and equilibration of the molecular systems. It will look at how to visualise molecular systems, as well as plot observables of running simulations in the Jupyter notebook environment to track their progress