6 projects
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.
pathsimanalysis
Calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff and Fréchet distances.
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
