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

2019-03-05T21:02:52Z (GMT) by Dennis Svatunek Kendall N. Houk
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.