Présentation
PLUMED is an open-source library for free-energy calculations in molecular systems, which works together with some of the most popular molecular dynamics engines. Free-energy calculations can be performed as a function of many order parameters, with a particular focus on biological problems, and using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
PLUMED is developed by:
Max Bonomi (Institut Pasteur – CNRS, France)
Giovanni Bussi (SISSA, Italy)
Carlo Camilloni (University of Milan, Italy)
Gareth Tribello (Queen’s University Belfast, UK)