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