Standard Reference Simulation Website

The NIST Standard Reference Simulation Website has been relocated to: http://www.nist.gov/mml/csd/informatics_research/srsw.cfm

The purpose of this site is to provide a series of well-documented simulation results for a variety of systems for simulation users and method developers to test and validate their codes. This is a work in progress. As always, comments/suggestions are welcome.

Systems Available:

•     Lennard-Jones
•     Stockmayer
•     Ethane
•     n-Octane
•     SPC/E Water
•     Hard-Sphere Fluid

Criteria for Inclusion of Simulation Rerefence Data

Thermophysical properties of fluids that are entered into this database must conform to the following criteria:

1. Reproducibility : Thermophysical properties reported in this database must also include "metadata" that describes the simulation technique(s) and all simulation parameters used to obtain those properties. Simulation metadata must be sufficiently comprehensive such that an outside researcher could reproduce the properties given here (within the reported statistical uncertainty).
2. Accessible Force Fields: Intermolecular potential models used to generate properties in this database must be available in the scientific literature or fully described in the simulation metadata.
3. Statistical Uncertainty: All properties reported in this database must also include an estimate of the statistical uncertainty in each particular measurement. The statistical uncertainty must be computed using an appropriate technique that is described in the database.
4. Proprietary Software Prohibition: In cases where prepackaged simulation software (e.g., LAMMPS, GROMACS, Towhee, etc.) has been used to generate properties in this database, such simulation software must be open-source and freely available to the scientific community.

Notes

This site provide thermophysical properties data computed using molecular simulation techniques and compiled by NIST under the Standards Reference Data Program.

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality database of molecular simulation data and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.

Certain prepackaged simulation programs may be identified in this database. This identification does not imply recommendation or endorsement by NIST, nor does it imply that it is the best available for the purposes described.

NIST privacy policy, security notice, and accessibility statement.

Comments/suggestions can be sent to:

vincent.shen at nist.gov