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What is PLUMED?

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.

PLUMED works together with some of the most popular MD engines, such as ACEMD, Amber, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum Espresso. In addition, PLUMED can be used to augment the capabilities of analysis tools such as VMD, HTMD, OpenPathSampling, and as a standalone utility to analyze pre-calculated MD trajectories.

PLUMED can be interfaced with the host code using a single well-documented API that enables the PLUMED functionalities to be imported. The API is accessible from multiple languages (C, C++, FORTRAN, and Python), and is thus compatible with the majority of the codes used in the community. The PLUMED license (L-GPL) also allows it to be interfaced with proprietary software.

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