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ChemistryQuantum ChemistryMolecular Dynamics

Molecular Dynamics

MD engines, trajectory analysis, force fields, and ML interatomic potentials.

Tools Datasets

Tools

MD Engines & Analysis

ASE Atomic Simulation Environment GROMACS Fast, scalable MD engine for biomolecules OpenMM GPU-accelerated MD toolkit with Python bindings LAMMPS Classical MD simulator for materials science NAMD Parallel MD engine for large biomolecular systems MDAnalysis Object-oriented library to analyze MD trajectories MDTraj Molecular dynamics trajectory manipulation torchmd MD engine using PyTorch SchNetPack Deep neural networks for atomistic systems

Force Fields & ML Potentials

OpenFF-toolkit Open Forcefield Toolkit for SMIRNOFF format CHGNet Neural network potential for atomistic modeling FLARE Creating fast and accurate interatomic potentials FitSNAP Training SNAP interatomic potentials NeuralForceField PyTorch-based neural network force field

Datasets

MD Trajectories Molecular dynamics simulation data
Electronic StructureReaction Prediction