MDAnalysis tool to calculate membrane curvature from MD simulations.
Kartograf is a package for mapping geometrically atoms of two molecules. (like you need it with hybrid topology)
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances.
An object-oriented toolkit to analyze molecular dynamics trajectories.
Read Gromacs EDR files and expose them as pandas Dataframes
Read Gromacs EDR files.
Ensemble overlap comparison software for molecular data.
MDAnalysis example data
Modification to sphinx_rtd_theme
Minimal Cython wrapper of the TNG trajectory library
Reading and writing of data on regular grids in Python
Stand-alone XDRLIB module (from cpython 3.10.8)
obtain pKas for titreatable residues from a simulation trajectory
Fast distance calculations using explicitly vectorised SIMD
Enabling the use of restraints in alchemical simulations
Parallel Molecular Dynamics Analysis tools