Published December 2010
| Published
Journal Article
Open
AtomSim: web-deployed atomistic dynamics simulator
Chicago
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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.
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.Attached Files
Published - Keith2010p12281J_Appl_Crystallogr.pdf
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Keith2010p12281J_Appl_Crystallogr.pdf
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Additional details
- Eprint ID
- 21564
- Resolver ID
- CaltechAUTHORS:20110104-084939003
- West Virginia Graduate Student Fellowships in Science, Technology, Engineering and Math (STEM)
- NSF
- CHE-036027
- NSF
- DMR-0520547
- Created
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2011-01-26Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field