Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.
Molecular-Dynamics
Automated Adatom Diffusion Workflow
A complete input-to-analysis workflow for simulating adatom diffusion on FCC metal surfaces using LAMMPS and EAM potentials, providing comparative datasets for copper and platinum that demonstrate how atomic mass and bonding strength affect surface dynamics, with automated Python analysis generating publication-ready visualizations.
Generating Mini-Protein Trajectories with GROMACS
A practical guide to simulating mini-proteins using GROMACS; from alanine dipeptide to tryptophan systems for ML training data generation.
Mini-Protein Trajectory Generation
An automated GROMACS pipeline for generating high-fidelity molecular dynamics datasets suitable for machine learning, simulating capped dipeptides across nine residue types with 0.1 ps resolution and atomic force extraction optimized for training Neural Network Potentials.