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PLUMED: plugin for molecular dynamics

Overview of package

Package: PLUMED
Description: plugin for molecular dynamics
For more information: http://www.plumed.org/
Categories: MolecularDynamics
Chemistry
License: OpenSource (LGPL)

General Usage

PLUMED (the community-developed PLUgin for MolEcular Dynamics) is an open-source library providing a variety of methods useful in molecular dynamics, includeing enhanced sampling methods, free-energy methods, and analysis tools.

This module will add the plumed and related commands to your PATH.

The following environmental variables have been defined:

  • $PLUMED_ROOT has been set to the root of the plumed installation
  • $PLUMED_LIBDIR points to the directory containing the libraries
  • $PLUMED_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I$PLUMED_INCDIR

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

  • -L$PLUMED_LIBDIR -Wl,-rpath,$PLUMED_LIBDIR

Available versions by cluster

This section lists the available versions of the package PLUMEDon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
2.6.0 2.6.0 zen Yes
2.9.0 2.9.0 icelake, zen2 Yes
2.8.0 2.8.0 zen2 Yes
2.7.2 2.7.2 zen2 Yes
2.5.0 2.5.0 zen Yes