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

21 May 2019, Version 2
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

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.

Keywords

distortion/interaction
activation/strain
energy decomposition scheme
python
automated

Supplementary materials

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autoDIAS
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SI
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autoDIAS-1.0.1
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Now Published

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis [opens in a new tab]
Dennis Svatunek, Kendall N. Houk journal article
Journal of Computational Chemistry , Volume 40, Issue 28
Online publication date: Jul 07, 2019

Version History

May 21, 2019 Version 2

Version Notes

Reformatted. More extensive citation of research using DIAS. Minor bug fixes in the code.

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.7789940.v2
D O I: 10.26434/chemrxiv.7789940.v2 [opens in a new tab]

Funding

FWF Austrian Science Fund - J 4216
Hochschuljubiläumsstiftung of the city of Vienna - H-331849/2018

Author’s competing interest statement

The authors declare no Conflict of Interest.

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