Productive, portable, and performant GPU programming in Python.

Development version of plumed 2

Particle-in-cell code for plasma simulation

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

n2p2 - A Neural Network Potential Package

Atomify - a realtime LAMMPS visualizer

GPU Monte Carlo Simulation Code with a taste of RASPA

Debye's scattering equation & other analysis of atomistic models.

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers

MultiResolution Computation Program Package

A program for comparing simulation density results to experimental X-ray and neutron scattering data

A tool for the scattering form factors calculation from molecular dynamics trajectories of lipid bilayers.

Restrained ensemble molecular dynamics method implementation for small angle scattering data.