MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations.
J Chem Inf Model
; 57(1): 1-5, 2017 01 23.
Article
em En
| MEDLINE
| ID: mdl-28026944
ABSTRACT
The MDANSE software-Molecular Dynamics Analysis of Neutron Scattering Experiments-is presented. It is an interactive application for postprocessing molecular dynamics (MD) simulations. Given the widespread use of MD simulations in material and biomolecular sciences to get a better insight for experimental techniques such as thermal neutron scattering (TNS), the development of MDANSE has focused on providing a user-friendly, interactive, graphical user interface for analyzing many trajectories in the same session and running several analyses simultaneously independently of the interface. This first version of MDANSE already proposes a broad range of analyses, and the application has been designed to facilitate the introduction of new analyses in the framework. All this makes MDANSE a valuable tool for extracting useful information from trajectories resulting from a wide range of MD codes.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Interface Usuário-Computador
/
Software
/
Difração de Nêutrons
/
Simulação de Dinâmica Molecular
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
França