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AtomSim : web‐deployed atomistic dynamics simulator
Author(s) -
Keith J. Brandon,
Fennick Jacob R.,
Nelson Daniel R.,
Junkermeier Chad E.,
Lin Jiao Y. Y.,
Li Chen W.,
McKerns Michael M.,
Lewis James P.,
Fultz Brent
Publication year - 2010
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889810037209
Subject(s) - molecular dynamics , computer science , physics engine , interface (matter) , computational science , simulation , physics , operating system , bubble , quantum mechanics , maximum bubble pressure method
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.