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Scientific Computing

Scientific Computing
Velocity Autocorrelation Function showing the signature negative region characteristic of liquid dynamics and the cage effect discovered by Rahman

Rahman's 1964 Liquid Argon Simulation Replication

Replication of Rahman's 1964 molecular dynamics simulation using modern LAMMPS and Python, achieving quantitative …...

Scientific Computing
Comparison of exponential sampling methods showing histograms from both inverse transform and von Neumann methods overlaid with the theoretical exponential distribution

Exponential Random Number Generation: Two Classic Algorithms Compared

Compare inverse transform sampling and von Neumann's rejection method for exponential random numbers with Python …

Scientific Computing
Velocity Autocorrelation Function showing the signature negative region characteristic of liquid dynamics and the cage effect discovered by Rahman

Replicating Rahman's 1964 Liquid Argon Simulation

Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …...

Scientific Computing
Molecular structure alignment showing protein conformations and RMSD calculation

Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX

Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …