LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)

Generate 10,000 randomized alloy configurations.

Use LAMMPS with EAM potentials to minimize energy.

Perform simulated tensile tests at various temperatures.

Extract Young's modulus and yield strength automatically.

Construct a dipalmitoylphosphatidylcholine (DPPC) bilayer in water.

Insert drug molecule at the water-lipid interface.

Run LAMMPS using the CHARMM force field.

Apply steered molecular dynamics (SMD) to pull the drug through the membrane.

Calculate the potential of mean force (PMF).

Initialize a system with Li-ion electrolyte and solid electrode.

Apply ReaxFF potentials to allow for bond breaking/formation.

Run NVT simulation at operating temperatures.

Analyze fragments to identify decomposition products.

Model a CNT submerged in saline water.

Apply a pressure gradient using an external force fix.

Track flow rate and ion rejection rates over 100ns.

Optimize tube diameter based on throughput data.

Distribute monomers and cross-linkers in a box.

Use fix bond/create to dynamically form bonds based on proximity.

Monitor glass transition temperature (Tg) as cross-link density increases.

Predict final mechanical properties of the cured resin.

Create a long solid-state sample (e.g., Aluminum crystal).

Define a 'piston' using a group of atoms with high velocity.

Run simulation and measure shock front velocity.

Analyze phase transformations occurring behind the shock front.

Run short MD trajectories at various temperatures/pressures.

Sample configurations along the trajectory.

Export configurations for single-point DFT calculations.

Feed forces/energies back into the training loop.