Top 75 molecular-dynamics open source projects

Contact map analysis for biomolecules; based on MDTraj

Pytorch differentiable molecular dynamics

Quantum mechanic mass spectrometry calculation program

Packmol - Initial configurations for molecular dynamics simulations

Modeling molecular ensembles with scalable data structures and parallel computing

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

Weighted Ensemble simulation framework in Python

A Python library and command line interface for automated free energy calculations

NequIP is a code for building E(3)-equivariant interatomic potentials

Physical validation of molecular simulations

Molecular dynamics simulation software

Tool to build force field input files for molecular simulation.

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

Folding@home GPU benchmark