PLUMED 2.8.0-foss-2021b

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.

Accessing PLUMED 2.8.0-foss-2021b

To load the module for PLUMED 2.8.0-foss-2021b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load PLUMED/2.8.0-foss-2021b

BEAR Apps Version

2020h

More Information

For more information visit the PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: Boost/1.77.0-GCC-11.2.0 foss/2021b GSL/2.7-GCC-11.2.0 Python/3.9.6-GCCcore-11.2.0 SciPy-bundle/2021.10-foss-2021b zlib/1.2.11-GCCcore-11.2.0

Required By

This version of PLUMED is a direct dependent of: CP2K/2023.1-foss-2021b-CUDA-11.4.1 CP2K/2023.1-foss-2021b

Other Versions

These versions of PLUMED are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 20th January 2023