In this project, for a Lennard Jones fluid, the excess chemical potential is estimated using the finite difference thermodynamic integration method.

a small framework for simulating molecular dynamics in MATLAB, developed for my master thesis

The injection-diffusion model to coarse-grained simulate bacterial flagellation process.

Simulations I have created and interesting interpolations of data I have done. Projects include: Simple gaussian decomposition which I did to absorbance spectra from my physical chemistry course as an addition to the normal course work; a simple molecular dynamics simulation; and possibly coming soon a molecular simulation/ coupled cluster method.

exploration of MD simulations in MATLAB using the Verlet integrator

Contains the model used for impact simulations in the article Dewapriya and Miller, Comput. Mater. Sci., Vol. 195, 110504 (2021).

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.