BEAR Applications: PLUMED 2.5.2-fosscuda-2019a (for BlueBEAR, BEARCloud VMs, and CaStLeS VMs)

PLUMED 2.5.2-fosscuda-2019a

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 2.5.2-fosscuda-2019a

To load the module for PLUMED 2.5.2-fosscuda-2019a please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load PLUMED/2.5.2-fosscuda-2019a

There is a CPU version of this module: PLUMED 2.5.2-foss-2019a

BEAR Apps Version

2019b

More Information

For more information visit the PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: fosscuda/2019a GSL/2.5-GCC-8.2.0-2.31.1 libmatheval/1.1.11-GCCcore-8.2.0 zlib/1.2.11-GCCcore-8.2.0

Required By

This version of PLUMED is a direct dependent of: GROMACS/2019.2-fosscuda-2019a-PLUMED

Other Versions

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

Version	BEAR Apps Version
2.8.1-foss-2022a	2022a
2.8.0-foss-2021b	2021b
2.7.3-foss-2021b	2021b
2.7.2-iomkl-2021a	2021a
2.7.2-foss-2021a	2021a
2.6.2-iomkl-2020b	2020b
2.6.2-fosscuda-2020b	2020b
2.6.2-foss-2020b	2020b
2.6.0-fosscuda-2020a-Python-3.8.2	2020a
2.6.0-foss-2020a-Python-3.8.2	2020a
2.5.3-iomkl-2019b-Python-3.7.4	2019b
2.5.3-foss-2019b-Python-3.7.4	2019b
2.5.2-foss-2019a	2019a
2.4.4-fosscuda-2018b	2018b
2.4.4-foss-2018b	2018b

Last modified on 31st July 2019