Skip to main content

Python Tool for Interfacial Molecules Analysis

Project description

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
  • Willard Chandler
  • Chacon Tarazona
  • 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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for pytim, version 0.8.4
Filename, size File type Python version Upload date Hashes
Filename, size pytim-0.8.4.tar.gz (13.6 MB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page