Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …
Simulation
Automated Adatom Diffusion Workflow
Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …...
Generating Mini-Protein Trajectories with GROMACS
Systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …
Mini-Protein Trajectory Generation
Automated GROMACS pipeline generating high-fidelity MD trajectories with atomic force extraction for Neural Network …...