ORAC!


ORAC!

License: GNU General Public License (GPL)


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)


Massively Parallel Quantum Chemistry Program (MPQC)

License: GPL v3+


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.

chemcanvas

chemcanvas

License: GPL-3.0 license


Description:

ChemCanvas is an open-source, user-friendly 2D chemical structure drawing tool supporting various file formats, customizable bonds, and atom coloring. It enables easy creation and export of organic chemical structures and reactions, making it ideal for chemists and students.