autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

Authors

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

Supplementary weblinks