Simulation

LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …

A high-fidelity replication of foundational molecular dynamics using modern software engineering practices: caching, …

How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …

Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …

Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …

LAMMPS molecular dynamics simulation of copper adatom diffusion on a Cu(100) surface, showing atomic mobility …

LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …

LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …

Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …

Systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …

Automated GROMACS pipeline generating high-fidelity MD trajectories with atomic force extraction for Neural Network …

A hackathon project that converts Rubik's cube faces into music, creating more harmonious sounds as the cube becomes …