pkgsrc/math/plumed/DESCR

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PLUMED is an open-source, community-developed library that provides a
wide range of different methods, which include:
enhanced-sampling algorithms free-energy methods tools to analyze the
vast amounts of data produced by molecular dynamics (MD) simulations.
These techniques can be used in combination with a large toolbox
of collective variables that describe complex processes in physics,
chemistry, material science, and biology.