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Faunus - a flexible framework for Monte Carlo simulation

Stenqvist, Björn LU ; Thuresson, Axel LU ; Kurut Sabanoglu, Anil LU ; Vacha, Robert and Lund, Mikael LU (2013) In Molecular Simulation 39(14-15). p.1205-1211
Abstract
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Metropolis Monte Carlo, coarse graining, C plus plus scientific, programming
in
Molecular Simulation
volume
39
issue
14-15
pages
1205 - 1211
publisher
Taylor & Francis
external identifiers
  • wos:000326788300009
  • scopus:84888355956
ISSN
0892-7022
DOI
10.1080/08927022.2013.828207
project
Electric interactions: A study of cellulose
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
e2c2c310-387e-4797-bc82-f7e5c233bb96 (old id 4197964)
date added to LUP
2016-04-01 10:07:59
date last changed
2020-01-15 01:16:19
@article{e2c2c310-387e-4797-bc82-f7e5c233bb96,
  abstract     = {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.},
  author       = {Stenqvist, Björn and Thuresson, Axel and Kurut Sabanoglu, Anil and Vacha, Robert and Lund, Mikael},
  issn         = {0892-7022},
  language     = {eng},
  number       = {14-15},
  pages        = {1205--1211},
  publisher    = {Taylor & Francis},
  series       = {Molecular Simulation},
  title        = {Faunus - a flexible framework for Monte Carlo simulation},
  url          = {https://lup.lub.lu.se/search/ws/files/1587900/4251286.pdf},
  doi          = {10.1080/08927022.2013.828207},
  volume       = {39},
  year         = {2013},
}