Best Practices article for LiveCoMS (Living Journal of Computational Molecular Science) [http://www.livecomsjournal.org/] ACCEPTED ON 17 OCT 2018
This is an article motivated by the Best Practices workshop organized by Michael Shirts on behalf of MolSSI, held at NIST on Aug 24-25, 2017.
The article is intended as a guide for beginning molecular simulators (and beyond) to understand and assess sampling quality, 'convergence', and statistical uncertainty.
Comments and suggestions from the community are welcomed. It is hoped that this article will be regularly updated to maximize its utility for the community. Significant contributions will be considered as a potential basis for authorhsip.
The initial draft scope of the article: This article is geared toward studies attempting to quantify observables and derive reliable error bars based on “standard” canonical sampling methods (e.g., molecular dynamics and Monte Carlo) and associated “enhanced” sampling methods. Some problems and systems may be better studied with cruder techniques and analyses, which will not be covered here.