Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM23
HPC Systems Co., Ltd.
This product is registered by 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, ranging 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, we have been involved in various research projects such as organic reactions, organometallic catalytic reactions, particulate catalysts, radical reactions, photoreactions involving electronically excited states, crystal phase transitions under periodic boundary conditions, and enzyme catalyzed reactions 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.
■Features
・Quantum chemical retrosynthesis analysis (QCaRA)
・Utilities that make it easy to implement user-developed tools
・Can be used for various research and development
■Operating environment 1: Hardware
An x86_64 computer that runs the following:
■Operating environment 1: OS
・Red Hat Enterprise Linux 7.x or CentOS 7.x
・Red Hat Enterprise Linux 8.x or CentOS 8.x or AlmaLinux 8.x (Red Hat Enterprise Linux 6.x and CentOS 6.x are not supported)
■Operating environment 1: Required software
Gaussian16 or Gaussian09
■Operating environment 1: Optional software
Gaussian03, Molpro, GAMESS, ORCA, Turbomole, SIESTA
■Included items
Software main body
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Product
Quantum Chemistry Automatically search all reaction paths by inputting just one molecule GRRM23
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