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.
- 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
The building and installation procedure can be found in the cats-build repository.
The documentation is available here.