PLUMED

PLUMED is 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.

These techniques can be used in combination with a large toolbox of collective variables that describe complex processes in physics, chemistry, material science, and biology.

Interactive Usage

After connecting to Bessemer (see Establishing a SSH connection), start an interactive session with the srun --pty bash -i command.

The latest version of PLUMED (currently version 2.6.2) is made available with the command:

$ module load PLUMED/2.6.2-intel-2020b

After this the PLUMED command can be run from the terminal prompt with the plumed command.

Further documentation on the usage of PLUMED can be found at the following link: https://www.plumed.org/doc-v2.6/user-doc/html/index.html

Installation notes

Installation method

PLUMED version 2.6.2 was installed using Easybuild 4.4.0, build details can be found in /usr/local/packages/live/eb/PLUMED/2.6.2-intel-2020b/easybuild