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© Research
Publication : Computer Physics Communication

PLUMED 2: New feathers for an old bird

Scientific Fields
Diseases
Organisms
Applications
Technique

Published in Computer Physics Communication - 01 Jan 2014

G. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi

Comp. Phys. Comm. 185 (2014) 604

Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs). The rapid changes in this field, in particular new directions in enhanced sampling and dimensionality reduction together with new hardware, require a code that is more flexible and more efficient. We therefore present PLUMED 2 here—a complete rewrite of the code in an object-oriented programming language (C++). This new version introduces greater flexibility and greater modularity, which both extends its core capabilities and makes it far easier to add new methods and CVs. It also has a simpler interface with the MD engines and provides a single software library containing both tools and core facilities. Ultimately, the new code better serves the ever-growing community of users and contributors in coping with the new challenges arising in the field.