Implementing Harmonically Mapped Averaging Methods on Popular Molecular Simulation Platforms

Version 2 2018-04-30, 13:22

Version 1 2018-04-21, 01:23

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posted on 2018-04-30, 13:22 authored by David KofkeDavid Kofke, Andrew SchultzAndrew Schultz

Mapped averaging is a new framework for statistical mechanics that prescribes ways to compute properties with high precision. Our project aims to implement these methods on popular molecular simulation codes so that the larger community of molecular modelers can make use of this advance.

Funding

National Science Foundation, Grant OAC-1739145

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Keywords

NSF-SI2-2018-Talk Chemical Engineering not elsewhere classified Thermodynamics and Statistical Physics Physical Chemistry of Materials

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CC BY 4.0

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