transferable-samplers/transferable-samplers

Framework for modified sampling from biomolecular generative models

Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.

OpenMM is a toolkit for molecular simulation using high performance GPU code.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

HTMD: Programming Environment for Molecular Discovery

A universal ML model to predict molecular dynamics trajectories with long time steps

byteff source code

Sire Molecular Simulations Framework