/JCP-2019

Input files and results of paper: Calculation of phase diagrams in the multithermal-multibaric ensemble, Pablo Piaggi and Michele Parrinello, J. Chem. Phys. 150, 244119 (2019); https://doi.org/10.1063/1.5102104

Primary LanguageJupyter Notebook

Calculation of phase diagrams in the multithermal-multibaric ensemble

Pablo Piaggi and Michele Parrinello

J. Chem. Phys. 150, 244119 (2019)

DOI arXiv MaterialsCloud plumID:19.081

This repository contains the input files to reproduce the results of the paper mentioned above. The results are divided into two folders Al and Na for simulations of aluminum and sodium, respectively. Inside each folder there is an example for the calculation of free energies at constant T and P, and the input files and results for the multithermal-multibaric simulations.

Please e-mail me if you have trouble reproducing the results.