PLUMED#
PLUMED, the community-developed PLUgin for MolEcular Dynamics, is a 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.
PLUMED works together with some of the most popular MD engines, including GROMACS, NAMD and OpenMM which are available on Bede.
On Bede, PLUMED is made available through the HECBioSim Project.
# Load the hecbiosim project
module load hecbiosim
# Load the desired version of PLUMED
module load plumed/2.6.2-rhel8
module load plumed/2.7.1-rhel8
module load plumed/2.7.2-rhel8
module load plumed/2.7.3-rhel8
module load plumed/2.8.0-rhel8
For more information see the PLUMED Documentation.