Rahman's 1964 Liquid Argon Simulation Replication
Replication of Rahman's 1964 molecular dynamics simulation using modern LAMMPS and Python, achieving quantitative …...
Simulation
Müller-Brown Potential
The Müller-Brown potential: a classic two-dimensional analytical benchmark for testing optimization algorithms, reaction …...
Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …
Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …
Replicating Rahman's 1964 Liquid Argon Simulation
Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …...
Copper Adatom Diffusion on Cu(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation of copper adatom diffusion on a Cu(100) surface, showing atomic mobility …
LAMMPS Tutorial: Copper Adatom Diffusion
LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …
Platinum Adatom Diffusion on Pt(100) Surface
LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …
Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …
Generating Mini-Protein Trajectories with GROMACS
Systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …