Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).

ABSTRACT: Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, requiring time and/or ensemble-averaged data to be collected over long simulation trajectories for property evaluation. Performing a molecular simulation of a soft matter system involves multiple steps, which have traditionally been performed by researchers in a "bespoke" fashion, resulting in many published soft matter simulations not being reproducible based on the information provided in the publications. To address the issue of reproducibility and to provide tools for computational screening, we have been developing the open-source Molecular Simulatio

SUBMITTER: Thompson MW 

PROVIDER: S-EPMC7576934 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature