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  4. Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20 (HPC Systems Co., Ltd.)
Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20-GRRM20
Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20-HPC Systems Co., Ltd.

Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20
HPC Systems Co., Ltd.

About This Product

■Product overview

GRRM, provided by HPC Systems, is the world's first calculation program that uses the predictive power of quantum chemistry to automatically search for unknown chemical reaction paths. The development of the anharmonic downward distortion tracking method (ADDF method) was started by Professor Koichi Ohno, Professor Osamu Maeda, and others, and the AFIR method implemented in GRRM is a chemical reaction discovery research center (the world's top level The research group of the Research Center Program (WPI-ICReDD) continues to evolve and conduct cutting-edge research and development aimed at the rational design and rapid development of new chemical reactions. GRRM is a calculation program that performs local, semi-global, or global reaction path searches, and can be used in a variety of ways, from traditional individual reaction path calculations to exhaustive reaction path searches and the construction of complex reaction path networks. very useful for this purpose. In addition, various researches have been done to date, including organic reactions, organometallic catalysis, particulate catalysis, radical reactions, photoreactions involving electronically excited states, crystal phase transitions under periodic boundary conditions, and enzyme catalysis using the QM/MM-ONIOM method. We have a track record of application to reaction systems. GRRM has built-in interfaces with Gaussian03/09/16, molpro, GAMESS, ORCA, TURBOMOLE, and SIESTA, and can be combined with any electronic structure calculation code by preparing a simple code.

■You can see all the reactions.

GRRM allows you to automatically search for all the products that can be produced from that molecule, all the reactants that can produce them, and all the reaction routes by simply inputting just one molecule. It can be used in various fields such as catalyst design and material screening.

■Features

- Kinetic simulation and kinetic navigation using RCMC method ・Periodic boundary condition ・Optimizer for large systems (>500 atoms) ・Massive parallelization ・High speed ・Interface to change AFIR search method from outside ・Can be used for various research and development

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    Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20

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1 Models of Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20

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Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM20-Part Number-GRRM20

GRRM20

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