Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]

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

05 March 2019, Version 1
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

Title
Description
Actions
Title
autoDIAS SI
Description
Actions
Title
autoDIAS
Description
Actions

Supplementary weblinks

Title
Description
Actions
Title
Description
Actions
View

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.

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

Mar 05, 2019 Version 1

Metrics

4,962
1,637
0
Views
Downloads
Citations

License

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

DOI

10.26434/chemrxiv.7789940.v1
D O I: 10.26434/chemrxiv.7789940.v1 [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.

Share