This repository contains additional information related to the stochastic cell rescaling barostat presented in Bernetti and Bussi, Pressure control using stochastic cell rescaling, arXiv:2006.09250 (2020). It also contains materials associated to the anisotropic version of the barostat (manuscript submitted).
The modified SimpleMD code is contained in this directory.
The modified SimpleMD code with the anisotropic implementation is in this directory.
The modified GROMACS code, implementing both the isotropic and the anisotropic versions, is contained in this repository.
The modified LAMMPS code, implementing both the isotropic and the anisotropic versions, is contained in this repository.
Input files for the isotropic version are available in this directory.
The generated datasets for the isotropic version are available on Zenodo.
The generated datasets for the anisotropic version are available on Zenodo.
A notebook to perform the analysis reported in the manuscript related to the isotropic version is available here.
A notebook to perform the analysis reported in the manuscript related to the anisotropic version is available here.