AtomSim: web-deployed atomistic dynamics simulator

JB Keith and JR Fennick and DR Nelson and CE Junkermeier and JYY Lin and CW Li and MM McKerns and JP Lewis and B Fultz, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 43, 1553-1559 (2010).

DOI: 10.1107/S0021889810037209

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.

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