plumed

PLUgin for MolEcular Dynamics

PLUMED is an open-source, community-developed library designed to work with molecular dynamics (MD) simulations. It provides a comprehensive toolbox of methods, including enhanced-sampling algorithms, free-energy methods, and advanced tools for analyzing the vast amounts of data produced by MD simulations. This versatile library offers a wide range of collective variables, making it suitable for studying complex processes across various scientific disciplines such as physics, chemistry, material science, and biology. PLUMED seamlessly integrates with popular MD engines like GROMACS and LAMMPS, as well as analysis tools such as VMD. Its API supports multiple programming languages (C, C++, Fortran, Python) and its L-GPL license ensures compatibility with proprietary software.