the scientific simulation, molecular modeling, and data analysis software directory

Tag: GPU computing


ACEMD is a molecular dynamics software optimized to run on NVIDIA graphics processing units (GPUs). It can read the popular CHARMM, AMBER, OPLS and Martini force field formats and can be used to simulate proteins, oligosaccharides, nucleic acids, and synthetic polymers. Its most basic version is free. Software Licence: Free and Commercial OS: Linux Rate […]


TeraChem one of the first molecular modeling and simulation software written from scratch, specifically designed with the CUDA architecture implemented on GPUs. It supports various DFT functionals, including the most popular functionals (BLYP, B3LYP, PBE, PBE0, etc), geometry optimization and transition state search, ab-initio molecular dynamics, time reversible Born-Oppenheimer dynamics. License: Commercial License OS: Linux […]

GPU accelerated materials modeling

Beside their use for improving the graphic card on the common desktop computer, a few years ago graphics processing units (GPUs) were enabled by NVIDIA to be used as powerful computational units. This was possible by the development of the so-called compute unified device architecture (CUDA) parallel computing programming model and its implementation by the […]

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