The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Faunus - a flexible framework for Monte Carlo simulation

Author

  • Björn Stenqvist
  • Axel Thuresson
  • Anil Kurut Sabanoglu
  • Robert Vacha
  • Mikael Lund

Summary, in English

Faunus is a set of building blocks or statistical mechanical Lego' for constructing molecular simulation programs to study complex solutions, including proteins, polymers, salts, phospholipid membranes, surfaces and/or rigid macro-molecules. Current focus is on Metropolis Monte Carlo (MC) algorithms with support for anisotropic particles (multipolar, polarisable and sphero-cylindrical) and a flexible Hamiltonian. The design is inherently modular and it is trivial to extend functionality to cover new interaction potentials, geometries or moves. In this study, we present basic features, C++ design principles and review- selected applications. The latter includes splined pair potentials, two-dimensional parallel tempering of protein mixtures and MC swap moves for modelling ion-specific effects without ions.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2013

Language

English

Pages

1205-1211

Publication/Series

Molecular Simulation

Volume

39

Issue

14-15

Document type

Journal article

Publisher

Taylor & Francis

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Metropolis Monte Carlo
  • coarse graining
  • C plus plus scientific
  • programming

Status

Published

Project

  • Electric interactions: A study of cellulose

ISBN/ISSN/Other

  • ISSN: 0892-7022