Document Type

Article

Publication Date

3-2021

Abstract

Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share simulation codes and other key software components required to perform a molecular simulation under open-source licenses and distribution on public repositories such as GitHub. Here we provide an overview of opensource molecular modeling software in Chemical Engineering, with focus on the Molecular Simulation Design Framework (MoSDeF). MoSDeF is an open-source Python software stack that enables facile use of multiple open-source molecular simulation engines, while at the same time ensuring maximum reproducibility.

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Copyright Statement

This is the peer reviewed version of the following article:

Cummings, P.T., McCabe, C., Iacovella, C.R., Ledeczi, A., Jankowski, E., Jayaraman, A., . . . & Crawford, B. (2021). Open-source molecular modeling software in chemical engineering focusing on the molecular simulation design framework. AlChE Journal, 67(3), e17206.,

which has been published in final form at https://doi.org/10.1002/aic.17206. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.

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