MDAnalysis
MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD)
simulations in many popular formats.
homepage: https://www.mdanalysis.org/
Available installations
| MDAnalysis version |
Supported CPU targets |
Supported GPU targets |
EESSI version |
Module |
| 2.4.2 |
generic: aarch64, x86_64
Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace
AMD: zen2, zen3, zen4
Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake
|
(none) |
2023.06 |
MDAnalysis/2.4.2-foss-2022b |
Extensions
Overview of extensions included in MDAnalysis installations
fasteners
fasteners version |
MDAnalysis modules that include it |
| 0.18 |
MDAnalysis/2.4.2-foss-2022b |
funcsigs
funcsigs version |
MDAnalysis modules that include it |
| 1.0.2 |
MDAnalysis/2.4.2-foss-2022b |
GridDataFormats version |
MDAnalysis modules that include it |
| 1.0.1 |
MDAnalysis/2.4.2-foss-2022b |
gsd
gsd version |
MDAnalysis modules that include it |
| 2.8.0 |
MDAnalysis/2.4.2-foss-2022b |
MDAnalysis
MDAnalysis version |
MDAnalysis modules that include it |
| 2.4.2 |
MDAnalysis/2.4.2-foss-2022b |
mmtf-python
mmtf-python version |
MDAnalysis modules that include it |
| 1.1.3 |
MDAnalysis/2.4.2-foss-2022b |
mrcfile
mrcfile version |
MDAnalysis modules that include it |
| 1.4.3 |
MDAnalysis/2.4.2-foss-2022b |
msgpack
msgpack version |
MDAnalysis modules that include it |
| 1.0.5 |
MDAnalysis/2.4.2-foss-2022b |