19 projects
pathsimanalysis
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances.
MDAnalysis
An object-oriented toolkit to analyze molecular dynamics trajectories.
MDAnalysisTests
MDAnalysis testsuite
propkatraj
Obtain pKas for titreatable residues from a simulation trajectory.
konnektor
Konnektor is a package for calculating networks.
pytng
Minimal Cython wrapper of the TNG trajectory library
membrane-curvature
MDAnalysis tool to calculate membrane curvature from MD simulations.
kartograf
Kartograf is a package for mapping geometrically atoms of two molecules. (like you need it with hybrid topology)
waterdynamics
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.
panedr
Read Gromacs EDR files and expose them as pandas Dataframes
pyedr
Read Gromacs EDR files.
mdaencore
Ensemble overlap comparison software for molecular data.
MDAnalysisData
MDAnalysis example data
mdanalysis-sphinx-theme
Modification to sphinx_rtd_theme
GridDataFormats
Reading and writing of data on regular grids in Python
mda-xdrlib
Stand-alone XDRLIB module (from cpython 3.10.8)
distopia
Fast distance calculations using explicitly vectorised SIMD
MDRestraintsGenerator
Enabling the use of restraints in alchemical simulations
pmda
Parallel Molecular Dynamics Analysis tools
