Pieter in 't Veld
pieter.intveld at basf.com

LAMMPS in an Industrial Environment

I intend to show the role, that LAMMPS can play in an industrial setting. A successful application hinges around well-defined workflows, which capture initial conformation construction, parameter space scanning, and analysis in an efficient way. Central to an automized approach is the construction of initial configuration. This needs to be easy, but flexible enough to breath of systems and chemistries, that make up industrial landscapes, but also seamlessly hand-over selected parameters to downstream molecular dynamics simulations. A solution is presented and illustrated with a simple application.