Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation showing platinum adatom diffusion on a Pt(100) surface.
Computational Chemistry
6 posts tagged with Computational Chemistry.
Simulating Cu Adatom Diffusion with LAMMPS
Learn LAMMPS molecular dynamics: simulate copper adatom diffusion on Cu(100) surfaces with setup guide and trajectory analysis.
Generating Mini-Protein Trajectories with GROMACS
Build GROMACS workflows for simulating mini-proteins across multiple amino acids. Generate diverse MD trajectories for machine learning.
Mini-Protein Trajectory Generation
GROMACS workflows for simulating amino acid dipeptides, creating diverse datasets for machine learning studies of protein dynamics beyond typical …
LAMMPS Adatom Diffusion Series
Molecular dynamics simulations studying atomic diffusion on metal surfaces, designed to generate high-quality trajectory data for machine learning …
Molecular Descriptors for Chemistry ML
Systematic exploration of molecular descriptors for machine learning applications, featuring detailed analysis of Coulomb matrices and constitutional …