BEAR Applications: PLUMED 2.4.4-fosscuda-2018b (for BlueBEAR, BEARCloud VMs, and CaStLeS VMs)

PLUMED 2.4.4-fosscuda-2018b

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 2.4.4-fosscuda-2018b

To load the module for PLUMED 2.4.4-fosscuda-2018b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load PLUMED/2.4.4-fosscuda-2018b

There is a CPU version of this module: PLUMED 2.4.4-foss-2018b

BEAR Apps Version

2020b

More Information

For more information visit the PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: fosscuda/2018b GSL/2.5-GCC-7.3.0-2.30 libmatheval/1.1.11-GCCcore-7.3.0 zlib/1.2.11-GCCcore-7.3.0

Required By

This version of PLUMED is a direct dependent of: GROMACS/2018.4-fosscuda-2018b-PLUMED GROMACS/2018.4-fosscuda-2018b-PLUMED-tMPI

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.

Version	BEAR Apps Version
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-fosscuda-2019a	2019a
2.5.2-foss-2019a	2019a
2.4.4-foss-2018b	2018b

Last modified on 4th June 2019