6 projects
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.
waterdynamics
Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules.
mdaencore
Ensemble overlap comparison software for molecular data.
multibind
A package to find optimal state free energies from a thermodynamic graph.
pybol
A library for assembling predefined states of files and directories
