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:
https://lup.lub.lu.se/record/4197964
- author
- Stenqvist, Björn
LU
; Thuresson, Axel
LU
; Kurut Sabanoglu, Anil
LU
; Vacha, Robert
and Lund, Mikael
LU
- organization
- publishing date
- 2013
- 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
- 2023-04-03 03:43:22
@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}},
keywords = {{Metropolis Monte Carlo; coarse graining; C plus plus scientific; programming}},
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/files/1587900/4251286.pdf}},
doi = {{10.1080/08927022.2013.828207}},
volume = {{39}},
year = {{2013}},
}