GRRM®23

Automatic chemistry program for exploring all reaction paths and molecules

Global reaction route mapping (GRRM®) program is a quite powerful calculation tool developed to pave the way for widespread exploration of chemical reaction paths by working with quantum chemistry calculation engines (like Gaussian and others).
What makes GRRM® differ from the other software is that, throughout its automatic reaction path search starting from just one single input of molecule data, this program enables users to find out all possible chemical products, transition states, and reaction yeilds comprehensively.
GRRM® continues to inspire researchers & engineers to accelearate their R&D in the various fields related to chemistry including catalyst design and material screening, and has now evolved to the latest version with a new advanced retrosynthetic analysis function as "GRRM®23".

Visit developer's site 
for more info

See AFIR manual site
See AFIR manual site

Calculation examples

Input Output
Number of stable structures (Reactants / Products / Intermediates) Number of elementary reactions
acetic acid CH3COOH 121 848
propionic acid C3H2O2 207 1,114
Methyl nitrate CH3NO3 676 4,835
Lactaldehyde C3H6O2 1,366 10,103

Major publications

  • A Scaled Hypersphere Search Method for the Topography of Reaction Pathways on the Potential Energy Surface. K. Ohno and S. Maeda Chem. Phys. Lett., 384(4-6), 277-282 (2004).
  • A Scaled Hypersphere Search Method for the Topography of Reaction Pathways on the Potential Energy Surface. K. Ohno and S. Maeda Chem. Phys. Lett., 384(4-6), 277-282 (2004).
    Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route Mapping (GRRM®) Strategy by the ADDF and AFIR Methods. Satoshi Maeda, Koichi Ohno, and Keiji Morokuma Phys. Chem. Chem. Phys., 15, 3683-3701 (2013).
  • Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method: Application to ab initio Surfaces of Formaldehyde and Propyne Molecules. S. Maeda and K. Ohno J. Phys. Chem. A 109(25), 5742-5753 (2005).

Non-functional specs

Item
Content
Operating environment
  • Hardware
    x86_64 computer that works below
  • OS
    Red Hat Enterprise Linux 7.x or CentOS 7.x
    Red Hat Enterprise Linux 8.x, CentOS 8.x or AlmaLinux 8.x
    (Red Hat Enterprise Linux 6.x and CentOS 6.x are not supported.)
  • Required software
    Gaussian16 or Gaussian09 *1
  • Optional software
    Gaussian03, Molpro, GAMESS, ORCA, Turbomole, SIESTA *2 *3
Included items
Software *4

*1 Not included in this product. Please prepare in advance.

*2 Not included in this product. Please prepare in advance as needed.

*3 A general interface to insert ab initio programs besides these is contained in GRRM®23.

*4 Please refer to AFIR manual site for the latest GRRM®23 info.

Functional specs

Update functions

Function
GRRM®20
GRRM®23
Quantum chemistry-aided retrosynthetic analysis (QCaRA)
Utilities to easily implement user-developed tools
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GRRM®23

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For more information, please contact us.

For purchasing the licenses, please contact us at https://global.hpc.co.jp/contact/.

The price of the software will vary according to the method of use, so we will discuss this separately.

We also support users to set up and start GRRM®23 (free of charge in standard).

As for the further technical information such as how to use and how to interpret results, please note in advance that users are encouraged to inquire through AFIR forum site (registration on AFIR site is required when purchasing GRRM®23 license).
Please refer to AFIR manual site for the latest manual.

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