PLUMED

PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.

Note

This is an autogenerated page, more detail including examples may be available for this package. Please see the first section of Software on Stanage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

A version of PLUMED can then be made available with one of the following:

module load PLUMED/2.6.2-foss-2020b
module load PLUMED/2.6.0-foss-2020a-Python-3.8.2
module load PLUMED/2.6.0-intel-2020a-Python-3.8.2

Notes

PLUMED was installed using Easybuild, build details can be found in $EBROOTPLUMED/easybuild with a given module loaded.

Dependencies for latest version of PLUMED