PLUMED (PLUgin for MolEcular Dynamics) is an open-source, community-developed library that provides a wide range of different methods for enchanced sampling in molecular dynamics. It can be used with several MD codes.
- Puhti: 2.5.8, 2.6.1
- Mahti: 2.6.1
The PLUMED license (L-GPL) also allows it to be interfaced with proprietary software.
The standalone module of plumed is for building your own applications and linking with
plumed, or analysing results performed with such code. To use, first give
to locate all versions and their library dependencies:
module spider plumed module load <modules reveled by the spider command> plumed/<version>
Cite your work with Plumed with:
“This work was carried out using the open-source, community-developed PLUMED library , version 2.x  (or alternatively version 1.x ).”
 The PLUMED consortium. Promoting transparency and reproducibility in enhanced molecular simulations, Nat. Methods 16, 670 (2019)
 M. Bonomi, D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R.A. Broglia and M. Parrinello. PLUMED: a portable plugin for free energy calculations with molecular dynamics, Comp. Phys. Comm. 180, 1961 (2009), preprint available as arXiv:0902.0874
Last edited Mon Sep 14 2020