PLUMED 2.4.4-foss-2018b

Deprecated: Use of this version of PLUMED is deprecated. More information on our Applications Support and Retention Policy.

There is a newer version of 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.

Accessing PLUMED 2.4.4-foss-2018b

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

module load PLUMED/2.4.4-foss-2018b

There is a GPU enabled version of this module: PLUMED 2.4.4-fosscuda-2018b

BEAR Apps Version

2018b

Architectures

EL8-cascadelake — EL8-haswell — Ubuntu20.04-haswell

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR 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.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

More Information

For more information visit the PLUMED website.

Dependencies

This version of PLUMED has a direct dependency on: foss/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-foss-2018b-PLUMED-tMPI GROMACS/2018.4-foss-2018b-PLUMED

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 4th June 2019