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.
Available modules
The overview below shows which PLUMED installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using PLUMED, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 17 Apr 2025 at 12:00:12 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| PLUMED/2.9.2-foss-2023b | - | - | - | - | x | - | - |
| PLUMED/2.9.0-foss-2023a | - | x | - | - | - | x | - |
| PLUMED/2.6.2-foss-2020b | - | x | - | - | - | x | - |