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AtomSim: web-deployed atomistic dynamics simulator

Keith, J. Brandon and Fennick, Jacob R. and Nelson, Daniel R. and Junkermeier, Chad E. and Lin, Jiao Y. Y. and Li, Chen W. and McKerns, Michael M. and Lewis, James P. and Fultz, Brent (2010) AtomSim: web-deployed atomistic dynamics simulator. Journal of Applied Crystallography, 43 (6). pp. 1553-1559. ISSN 0021-8898. https://resolver.caltech.edu/CaltechAUTHORS:20110104-084939003

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Abstract

AtomSim, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions, dynamical functions etc. It is also available as a Google App Engine-hosted web-deployed interface. Examples of a quartz molecular dynamics run and a hafnium dioxide phonon calculation are presented.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1107/S0021889810037209 DOIArticle
http://scripts.iucr.org/cgi-bin/paper?S0021889810037209PublisherArticle
ORCID:
AuthorORCID
Lin, Jiao Y. Y.0000-0001-9233-0100
Li, Chen W.0000-0002-0758-5334
Fultz, Brent0000-0002-6364-8782
Additional Information:© 2010 International Union of Crystallography. Received 26 July 2010; Accepted 16 September 2010. We thank J. Purewal and J. Desmarais for help in testing AtomSim. CEJ was supported by West Virginia Graduate Student Fellowships in Science, Technology, Engineering and Math (STEM), but is now a National Research Council Postdoctoral Associate at the Naval Research Laboratory. The initial concepts and pre-alpha release of AtomSim were supported by NSF grant CHE-036027. The alpha and beta release in VNF and the stand-alone web deployment release were supported under NSF grant DMR-0520547.
Funders:
Funding AgencyGrant Number
West Virginia Graduate Student Fellowships in Science, Technology, Engineering and Math (STEM)UNSPECIFIED
NSFCHE-036027
NSFDMR-0520547
Subject Keywords:AtomSim; atomistic dynamics simulation
Issue or Number:6
Record Number:CaltechAUTHORS:20110104-084939003
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20110104-084939003
Official Citation:Keith, J. B., J. R. Fennick, et al. (2010). "AtomSim: web-deployed atomistic dynamics simulator." Journal of Applied Crystallography 43(6): 1553-1559.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:21564
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:26 Jan 2011 18:13
Last Modified:09 Mar 2020 13:19

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