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GARLEEK: Adding an extra flavor to ONIOM.

Jaime Rodríguez-Guerra Pedregal^1,2, Ignacio Funes-Ardoiz², Giuseppe Sciortino¹

¹Departament de Química, Universitat Autònoma de Barcelona, 08193, Bellaterra, Catalonia, Spain.

Journal of Computational Chemistry

|November 22, 2018

Summary

The GARLEEK interface enhances the ONIOM (Our Own N-layered Integrated molecular Orbital and molecular Mechanics) method by enabling the use of diverse molecular mechanics force fields. This expands computational chemistry capabilities for researchers.

Keywords:

DFT QM/MM methods force fields organometallic chemistry peptides

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Area of Science:

Computational Chemistry
Quantum Mechanics/Molecular Mechanics (QM/MM)

Background:

The ONIOM (Our Own N-layered Integrated molecular Orbital and molecular Mechanics) method is a widely used hybrid quantum mechanics/molecular mechanics (QM/MM) approach.
The Gaussian implementation of ONIOM offers extensive quantum mechanics (QM) methods but is restricted to a limited selection of molecular mechanics (MM) force fields.

Purpose of the Study:

To introduce GARLEEK, an interface designed to broaden the applicability of the ONIOM method.
To enable the integration of a wider array of molecular mechanics force fields into ONIOM calculations.

Main Methods:

Development of the GARLEEK interface for connecting QM/MM calculations.
Integration with various molecular mechanics (MM) packages to access diverse force fields.
Demonstration of GARLEEK's performance with selected computational chemistry systems.

Main Results:

GARLEEK successfully expands the range of available force fields for ONIOM calculations.
The interface is designed for straightforward installation and ease of use.
Performance examples illustrate the utility of GARLEEK in computational studies.

Conclusions:

GARLEEK significantly enhances the flexibility of the ONIOM QM/MM method.
The tool provides researchers with greater choice in selecting force fields for their simulations.
GARLEEK is freely available under an MIT license, promoting broader adoption in computational chemistry.