Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers

Published: 01-07-2012| Version 1 | DOI: 10.17632/yjn3m97k7w.1
Benjamin Lindner,
jeremy smith


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Massively parallel computers now permit the molecular dynamics (MD) simulation of multi-million atom systems on time scales up to the microsecond. However, the subsequent analysis of the resulting simulation trajectories has now become a high performance computing problem in itself. Here, we present software for calculating X-ray and neutron scattering intensities from MD simulation data that scales well on massively parallel supercomputers. The calculation and data staging schemes used maxim... Title of program: Sassena Catalogue Id: AELW_v1_0 Nature of problem Recent developments in supercomputing allow molecular dynamics simulations to generate large trajectories spanning millions of frames and thousands of atoms. The structural and dynamical analysis of these trajectories requires analysis algorithms which use parallel computation and IO schemes to solve the computational task in a practical amount of time. The particular computational and IO requirements very much depend on the particular analysis algorithm. In scattering calculations a very freque ... Versions of this program held in the CPC repository in Mendeley Data AELW_v1_0; Sassena; 10.1016/j.cpc.2012.02.010