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autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

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autoDIA

a python tool for an automated Distortion Interaction Analysis

The Distortion Interaction 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 autoDIA, a python tool for the automated setup, performance, and data extraction of such an analysis, including automated detection of fragments and relevant geometric parameters.

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autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis

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