In this paper we develop the equations of motion for a flexible barostat. We then test it on a number of systems ranging from Lennard-Jones, to ice, gypsum, and gold. Reported results are obtained with a number of different MD codes: an educational Lennard Jones code (SimpleMD), GROMACS, and LAMMPS. All of them were modified with respect to their standard version to implement our new algorithm. We have a GitHub repository linked to the code, where we provide the modified codes as well as a Python Notebook that could be used to reproduce all the figures or our paper.
We do care about reproducibility. In case we receive any feedback, we would be really happy to improve our Github repository so as to make the reproduction easier!
Simulations might take a while, but probably it is feasible to run all of them in 10 days.
Some of the calculations are done using a range of parameters. We did not include scripts in the repository to directly run those simulations, but we could do it upon request.
Please note that the modified versions of GROMACS and LAMMPS are available on different GitHub repositories (linked from the main one).