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Best Practices for Foundations in Molecular Simulations [Article v1.0]

Year: 2018
Type: article
Abstract: This document provides a starting point for approaching molecular simulations, guiding beginning practitioners to what issues they need to know about before and while starting their first simulations, and why those issues are so critical. This document makes no claims to provide an adequate introduction to the subject on its own. Instead, our goal is to help people know what issues are critical before beginning, and to provide references to good resources on those topics. We also provide a checklist of key issues to consider before and while setting up molecular simulations which may serve as a foundation for other best practices documents.
DOI: 10.33011/livecoms.1.1.5957
Authors: Efrem Braun, Justin Gilmer, Heather B. Mayes, David L. Mobley, Jacob I. Monroe, Samarjeet Prasad, Daniel M. Zuckerman
Institutions: University of California, Berkeley, Vanderbilt University, National Laboratory of the Rockies, University of Michigan, University of California, Irvine, University of California, Santa Barbara, National Institutes of Health, Johns Hopkins University, Oregon Health & Science University
Language: English
Field: Chemistry
Open Access status: diamond
OpenAlex ID: W2902069072
FWCI: 9.428
Cites: 40
Cited by: 239
Related to: 10