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GROMACS is a molecular simulation toolkit focused on high-performance molecular dynamics. It is widely used for biomolecular systems such as proteins, lipids, nucleic acids, solvents, and ligand interactions. The software is optimized for speed and supports modern CPU and GPU acceleration for large and demanding simulations. It includes tools for system preparation, running simulations, trajectory processing, analysis, and workflow automation. GROMACS is especially strong in computational biophysics and chemistry, but it can also be used for broader molecular modeling tasks. ...

* Fast GPU linear algebra library (matrix maths) for the C++ language, aiming towards a good balance between speed and ease of use * Provides high-level syntax and functionality deliberately similar to Matlab * Provides an API that is aiming to be compatible with Armadillo for easy transition between CPU and GPU linear algebra code * Useful for algorithm development directly in C++, or quick conversion of research code into production environments * Distributed under the permissive Apache 2.0 license, useful for both open-source and proprietary (closed-source) software * Can be used for machine learning, pattern recognition, computer vision, signal processing, bioinformatics, statistics, finance, etc * Downloads: http://coot.sourceforge.io/download.html * Documentation: http://coot.sourceforge.io/docs.html * Bug reports: http://coot.sourceforge.io/faq.html * Git repo: https://gitlab.com/conradsnicta/bandicoot-code