Python Tool for Interfacial Molecules Analysis

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Pytim is a cross-platform python implementation of several methods for the detection of fluid interfaces in molecular simulations: it allows to identify interfacial molecules from the trajectories of major molecular dynamics simulation packages, and run some analyses specifically conceived for interfacial molecules, such as intrinsic profiles.

So far the following methods have been implemented:

  • ITIM

  • GITIM

  • SASA

  • Willard Chandler

  • DBSCAN filtering

Pytim relies on the MDAnalysis package for reading/writing trajectories, and work therefore seamlessly for a number of popular trajectory formats, including:

  • GROMACS

  • CHARMM/NAMD

  • LAMMPS

  • AMBER

  • DL_Poly

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