PLUMED
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PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and OpenPathSampling.[1][2]
| PLUMED | |
|---|---|
| |
| Developers | Max Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth Tribello |
| Initial release | 2009 |
| Stable release | 2.9.3
/ January 21, 2025 |
| Written in | C++ (bindings also available for C, Fortran, and Python) |
| Operating system | Linux, macOS |
| Type | Molecular dynamics |
| License | GNU LGPL |
| Website | www |
| Repository | github |
In addition, PLUMED can be used as a standalone tool for analysis of molecular dynamics trajectories. A graphical user interface named METAGUI is available.[3]
Collective variables
PLUMED offers a large collection of collective variables that serve as descriptions of complex processes that occur during molecular dynamics simulations, for example angles, positions, distances, interaction energies, and total energy.[4]
