PLUMED
| Developer(s) | Max Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth Tribello |
|---|---|
| Initial release | 2009 |
| Stable release | 2.7.1
/ April 16, 2021 |
| Repository | github |
| Written in | C++ (bindings also available for C, Fortran, and Python) |
| Operating system | Linux, macOS |
| Type | Molecular dynamics |
| License | GNU LGPL |
| Website | www |
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]
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]
References
- S2CID 4852774.
- S2CID 17904052.
- ISSN 0010-4655.
- ^ "PLUMED: Introduction". www.plumed.org. Retrieved 2019-05-23.
External links
 | This article about molecular modelling software is a stub. You can help Wikipedia by expanding it. |