Top 7 molecular-dynamics-simulation open source projects

Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

Sparse Gaussian Process Potentials

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

MDAnalysis tool to calculate membrane curvature.

Molecular dynamics simulation software