BioExcel Use Case 1: collection of output data from molecular dynamics simulation

The Use Case aims to address all the challenges related to antibody design through an integrative approach combining the core BioExcel software comprising of GROMACS, HADDOCK and PMX. The folder contains the GROMACS output files (xtc and pdb file). Molecular Dynamics simulations have been performed with GROMACS version 2020 and CHARMM36 force field. The input files and scripts of the final protocol are publicly available on BioExcel GitHub https://github.com/bioexcel/BioExcel-UseCase1. The Use Case 1 protocol was presented at the BioExcel Summer School on Biomolecular Simulation in 2021 (see https://doi.org/10.5281/zenodo.7009238 or https://youtu.be/_TDKfKX4kwM)