PLUMED 2.8.1-foss-2022a

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 2.8.1-foss-2022a

To load the module for PLUMED 2.8.1-foss-2022a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022a
module load PLUMED/2.8.1-foss-2022a

BEAR Apps Version

2022a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: Boost/1.79.0-GCC-11.3.0 foss/2022a GSL/2.7-GCC-11.3.0 Python/3.10.4-GCCcore-11.3.0 SciPy-bundle/2022.05-foss-2022a zlib/1.2.12-GCCcore-11.3.0

Required By

This version of PLUMED is a direct dependent of: CP2K/2023.2-foss-2022a-CUDA-11.7.0 CP2K/2023.2-foss-2022a GULP/6.2-foss-2022a

Other Versions

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

Last modified on 13th October 2023