Outreach | Meenakshi M

LIPhy's photo exhibition

Fri, 23 Jan 2026 00:00:00 +0000

Transport of water molecules in a microporous polymer

Molecular dynamics simulation showing water molecules (in red and white) adsorbed within a polymer with molecular-sized pores (in gray). These simulations are used to study the collective transport properties of the molecules, and the results can be compared with those obtained from neutron scattering experiments

LAMMPS Tutorials has just been published

Wed, 01 Oct 2025 00:00:00 +0000

The content of lammpstutorials.github.io has just been published in my favorite journal, the Living Journal of Computational Molecular Science (LiveCoMS).

LiveCoMS is a diamond open access journal (free to read and free to publish) that allows articles to evolve over time with updated versions. This was the ideal choice for these LAMMPS tutorials, which have been constantly growing and improving since their creation about 5 years ago.

I’m also glad to see that the number of contributors to LAMMPS tutorials keeps expanding, now even including members of the LAMMPS development team.

See the content here: https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037

Focus on Learn Molecular Simulation with Python

Sun, 01 Sep 2024 00:00:00 +0000

Learn Molecular Simulations with Python is designed as a step-by-step guide to developing simple Python code that includes the basic functionalities of molecular dynamics and Monte Carlo simulations. The main goal is to help users understand the fundamentals of molecular simulation algorithms. The scripts will also be used for small scientific projects. In particular, some of the earliest results obtained from molecular simulations, including the pioneering works by Metropolis, Rosenbluth, Wood, and Parker in the 1950s, will be re-explored.

If you want to take part in the project, reach out to me on GitHub. I am looking for contributors (co-writers, testers).

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101065060.