GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations. - Université Grenoble Alpes Accéder directement au contenu
Article Dans Une Revue Journal of Computational Chemistry Année : 2013

GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations.

José Fernando R Bachega
  • Fonction : Auteur
Luís Fernando S M Timmers
  • Fonction : Auteur
Lucas Assirati
  • Fonction : Auteur
Leonardo R Bachega
  • Fonction : Auteur
Martin J Field
  • Fonction : Auteur
  • PersonId : 968528
Troy Wymore
  • Fonction : Auteur

Résumé

Hybrid quantum chemical/molecular mechanical (QCMM) potentials are very powerful tools for molecular simulation. They are especially useful for studying processes in condensed phase systems, such as chemical reactions that involve a relatively localized change in electronic structure and where the surrounding environment contributes to these changes but can be represented with more computationally efficient functional forms. Despite their utility, however, these potentials are not always straightforward to apply since the extent of significant electronic structure changes occurring in the condensed phase process may not be intuitively obvious. To facilitate their use, we have developed an open-source graphical plug-in, GTKDynamo that links the PyMOL visualization program and the pDynamo QC/MM simulation library. This article describes the implementation of GTKDynamo and its capabilities and illustrates its application to QC/MM simulations.
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Dates et versions

hal-01662493 , version 1 (13-12-2017)

Identifiants

  • HAL Id : hal-01662493 , version 1
  • PUBMED : 24137667

Citer

José Fernando R Bachega, Luís Fernando S M Timmers, Lucas Assirati, Leonardo R Bachega, Martin J Field, et al.. GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations.. Journal of Computational Chemistry, 2013, 34 (25), pp.2190-6. ⟨hal-01662493⟩
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