On 2020-06-08 13:30, Drew Parsons wrote:
Package: wnpp
* Package name : mdanalysis
* URL : https://www.mdanalysis.org/
Description : analyse molecular dynamics files and trajectories
I should have added more long description:
MDAnalysis is a Python library for the analysis of computer simulations
of many-body systems at the molecular scale, spanning use cases from
interactions of drugs with proteins to novel materials. It is widely
used in the scientific community and is written by scientists for
scientists.
MDAnalysis allows one to read particle-based trajectories (including
individual coordinate frames such as biomolecules in the PDB format) and
access the atomic coordinates through NumPy arrays. This provides a
flexible and relatively fast framework for complex analysis tasks. In
addition, powerful atom selection commands are implemented. Trajectories
can also be manipulated (for instance, fit to a reference structure) and
written out.
It works with a wide range of popular simulation packages including
Gromacs, Amber, NAMD, CHARMM, DL_Poly, HooMD, LAMMPS and many others —
see the lists of supported trajectory formats and topology formats.
MDAnalysis also includes widely used analysis algorithms in the
MDAnalysis.analysis module.
The MDAnalysis project uses an open governance model and is fiscally
sponsored by NumFOCUS.
