Improving GROMACS for API-driven simulations
The lead developer for the GROMACS Python API (gmxapi – see https://academic.oup.com/bioinformatics/article/34/22/3945/5038467), Dr Eric Irrgang of Prof. Peter Kasson’s lab (https://kassonlab.wordpress.com/), visited Stockholm recently, thanks to travel support from HPC-Europa3. […]