Abstract
The Distortion/Interaction Activation Strain (DIAS) analysis
is a powerful tool for the investigation of energy barriers. However, setup and
data analysis of such a calculation can be cumbersome and requires lengthy intervention
of the user. We present autoDIAS, a python tool for the automated setup,
performance, and data extraction of the DIAS analysis, including automated
detection of fragments and relevant geometric parameters.
Version notes
Reformatted. More extensive citation of research using DIAS. Minor bug fixes in the code.
Content

Supplementary material

autoDIAS

SI
autoDIAS-1.0.1