GARLEEK: Adding an extra flavor to ONIOM

Jaime Rodríguez Guerra Pedregal, Ignacio Funes-Ardoiz, Giuseppe Sciortino, José Emilio Sánchez-Aparicio, Gregori Ujaque, Agustí Lledós, Jean Didie Maréchal, Feliu Maseras

Research output: Contribution to journalArticleResearch

6 Citations (Scopus)


The ONIOM method, developed in the group of Keiji Morokuma, is one of the most successful examples of quantum mechanics/molecular mechanics (QM/MM) treatments, and of multilayer methods in general. Its implementation in the Gaussian program package is in particular widely used. This implementation has access to the wide variety of QM methods available in Gaussian, but is limited to only three specific force fields. The current article presents the GARLEEK interface, which expands the availability of molecular mechanics methods to the wide variety of force fields available in MM packages. The focus is in the simple installation and use. Two examples of the performance of the interface with selected systems are provided. GARLEEK is MIT-licensed and freely available at (c) 2018 Wiley Periodicals, Inc.

Original languageEnglish
Pages (from-to)381-386
Number of pages6
JournalJournal of Computational Chemistry
Issue number2
Publication statusPublished - 15 Jan 2019


  • DFT
  • force fields
  • organometallic chemistry
  • peptides
  • QM/MM methods


Dive into the research topics of 'GARLEEK: Adding an extra flavor to ONIOM'. Together they form a unique fingerprint.

Cite this