Molecular Modelling Archives

6 Best Free and Open Source Molecular Dynamics and Simulation Tools

Molecular dynamics and simulation tools model atomic interactions, molecular behaviour and material properties for scientific research.

Discover the best free and open source molecular editors for molecular modelling, visualization, chemistry and structural biology.

Patinae is a GPU-first molecular visualization toolkit for structural analysis, scripting, publication images, notebooks and web embedding.

CDK is a Java toolkit providing algorithms and data structures for cheminformatics, molecular processing and chemical informatics.

IQmol3 is a molecular editor and visualization package for building molecules, analysing Q-Chem results and displaying molecular properties.

GPAW provides projector-augmented wave DFT calculations with real-space, plane-wave and atomic-orbital methods plus optical response.

PySCF combines Python scripting with quantum chemistry methods for molecules and solids, including DFT, coupled cluster and multireference.

Open Babel is a chemical toolbox for converting, searching, analysing and manipulating molecular data across a wide range of chemistry formats.