pytim

Name	pytim JSON
Version	0.9.3 JSON
	download
home_page	https://github.com/Marcello-Sega/pytim
Summary	Python Tool for Interfacial Molecules Analysis
upload_time	2024-06-01 20:51:45
maintainer	None
docs_url	None
author	Marcello Sega, Balazs Fabian, Gyorgy Hantal, Pal Jedlovszky
requires_python	None
license	GPLv3
keywords	molecular simuations analysis
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            A Python Tool for Interfacial Molecules Analysis
================================================

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



            

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