Description:
CP2K is a free, open-source molecular dynamics software package to perform atomistic simulations of solid state, liquid, molecular, and biological systems.
InvisibleJim
Avogadro
Description:
Avogadro is a free, open source molecular editor and visualization tool suitable for students and researchers. It supports molecules, crystals, biomolecules, and surfaces, offering a sleek, intuitive interface with advanced 3D rendering. It is widely used in computational chemistry, molecular modeling, and education, and is highly extendable through plugins.
OpenMM
Description:
OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.
Gabedit
Description:
Gabedit is a graphical user interface for computational chemistry software. It simplifies the process of setting up and analyzing molecular calculations, making quantum chemistry accessible and user-friendly.
Open Babel
Description:
Open Babel is a chemical toolbox for data conversion, analysis, and storage in molecular modeling, chemistry, and biochemistry, supporting over 110 file formats and molecular modeling tools.
Jmol
Description:
Jmol is an open-source 3D viewer for chemical structures, molecules, and materials. It provides visualization and analysis tools for scientists, students, and educators. The software is available through SourceForge and is used worldwide in research and education for molecular modeling.
Kalzium
Description:
Kalzium is an educational program that displays the Periodic Table of Elements, offering data search, isotope visualization, spectral lines, and tools for molecular visualization and stoichiometry. It’s designed for learning and exploring chemistry facts.
ORAC!
Description:
ORAC! is an open-source molecular dynamics engine for simulating solvated biomolecules, supporting advanced sampling techniques and parallel architectures. It offers a range of features including generalized ensemble simulations, replica exchange, and metadynamics, primarily targeted at atomistic level biomolecular research.
Massively Parallel Quantum Chemistry Program (MPQC)
Description:
MPQC is an open-source platform for ab initio electronic structure simulations using many-body methods, optimized for massively parallel computing environments. It features a tensor framework, distributed task programming, and quantum chemistry libraries, with comprehensive documentation and open licensing.
JChemPaint
Description:
JChemPaint is a free, open-source molecule editor and viewer for chemical structures, utilizing 2D computer graphics. It is developed as a part of a project to provide chemical structure editing capabilities.