GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures

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Abstract

Template-based geometric simulation is a specialised method for modeling flexible framework structures made up of rigid units using a simplified, localised physical model. The strengths of the method are its ability to handle large all-atom structural models rapidly and at minimal computational expense, and to provide insights into the links between local bonding and steric geometry and global flexibility.We review the implementation of geometric simulation in the `GASP' software, and its application to the study of materials including zeolites, perovskites and metal-organic frameworks (MOFs). The latest version (5) of GASP has significant improvements and extensions, in particular an improved algorithm for relaxation of atomic positions, and the capacity to handle both polyhedral and molecular structural units. GASP is freely available to researchers.
Original languageEnglish
Pages (from-to)1409-1421
Number of pages13
JournalMolecular Simulation
Volume41
Issue number16-17
Early online date13 May 2015
DOIs
Publication statusPublished - May 2015

Keywords

  • geometric simulation
  • metal–organic framework
  • perovskite
  • polyhedral rotation
  • zeolite

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