(595g) The NIST Standard Reference Simulation Website: Reference Calculations and Evaluated Thermodynamics Properties to Aid Molecular Simulation Users

Authors: 
Siderius, D. W., National Institute of Standards and Technology
Hatch, H. W., Chemical Sciences Division, National Institute of Standards and Technology
Krekelberg, W. P., National Institute of Standards and Technology
Shen, V. K., National Institute of Standards and Technology
Molecular simulations, in particular Monte Carlo Molecular Simulation and Molecular Dynamics Simulation, are methods for computing the properties of some kind of system, for which the intermolecular interactions are specified, via mathematical relationships derived from statistical mechanics. Since statistical mechanics itself makes no reference to molecular simulation of any kind, the properties that derive from statistical mechanics should not depend on the particular simulation algorithm used to compute properties for a specified model. Consequently, the results obtained from a molecular simulation should be characteristic of the of the model system, subject only to statistical uncertainty, provided that the simulation technique follows necessary rules (e.g., detailed balance, microscopic reversibility, etc.) and is computationally robust. Standardized results for molecular simulations are, then, achievable. Yet, there are few examples of standard molecular simulation results available to users. Furthermore, documentation of molecular simulations in literature articles is often poor or incomplete. In this paper, we discuss efforts at NIST to produce the â??NIST Standard Reference Simulation Website.â?[1] The goal of this ongoing project is to publish well-documented simulation results for reliable simulation software for a variety of systems, many of which are commonly used in molecular simulations, that can be treated similar to "standard reference data" that has been generated in an laboratory setting and critically evaluated. The data provided by this NIST project may be used to validate and test new or existing molecular simulation software, as reference data, or for other appropriate applications.

[1] Shen, V.K., Siderius, D.W., and Krekelberg, W.P., Eds., NIST Standard Reference Simulation Website, NIST Standard Reference Database Number 173, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://www.nist.gov/mml/csd/informatics_research/srsw.cfm