Keith, J B; Fennick, J R; Nelson, D R; Junkermeier, C E; Lin, J Y Y; Li, Chen W; McKerns, M M; Lewis, J P; Fultz, B
AtomSim: web-deployed atomistic dynamics simulator Journal Article
In: Journal of Applied Crystallography, 43 (6), pp. 1553-1559, 2010.
Abstract | Links | BibTeX | Tags: lattice dynamics, software
@article{keith_atomsim:_2010,
title = {AtomSim: web-deployed atomistic dynamics simulator},
author = {J B Keith and J R Fennick and D R Nelson and C E Junkermeier and J Y Y Lin and Chen W Li and M M McKerns and J P Lewis and B Fultz},
url = {http://scripts.iucr.org/cgi-bin/paper?S0021889810037209},
doi = {10.1107/S0021889810037209},
year = {2010},
date = {2010-11-01},
journal = {Journal of Applied Crystallography},
volume = {43},
number = {6},
pages = {1553-1559},
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.},
keywords = {lattice dynamics, software},
pubstate = {published},
tppubtype = {article}
}
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.