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CATs - Conversion And Analysis Tools

The package CATs contains several utilities for AMBER topology and coordinate manipulation. Operations can be performed on the whole structure or on a subset defined by a mask. The mask syntax is compatible with the AMBER mask syntax, and additionally it contains several extra selection operators. Parallel processing of AMBER trajectories is supported, together with a simple collection of the results scattered throughout the output files. The package also contains a simple scripting environment that can combine several individual tasks in a more complicated fashion, including cycles and conditional structures.

Main Features

  • processing data from simulations performed in the AMBER package
  • various CLI utilitis for manipulation with topology, coordinates, and trajectories
  • parallel analysis of trajectories
  • scripting in the cats interpreter based on JavaScript
  • PMFLib collective variables available in the cats interpreter

Building Package

The building and installation procedure can be found in the cats-build repository.

Documentation

The documentation is available here.

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Conversion And Analysis Tools

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