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TeraChem


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OS: Linux GPU





TeraChem is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:

Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations
Various DFT functionals (BLYP, B3LYP, PBE, etc) and DFT grids (800-80,000 grid points per atom)
Geometry optimization
Ab initio molecular dynamics (NVE and NVT ensembles)
Support of multiple-GPU systems
Up to 1000 times faster than conventional CPU-based codes
Designed for large molecules - reads/writes PDB files directly


Link: http://www.petachem.com/index.html


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