Category Archives: Fortran

Fortran

Handling long-range Coulombic interactions in Fortran molecular dynamic simulations via Ewald summation

Betase’s Eddy Brinkman first came into contact with the Fortran programming language in the early 1990s, during his graduation work in Chemical Engineering at the University of Twente in Enschede, The Netherlands. Researchers within the Department of Chemical Physics used the computer simulation package GROMOS (Groningen Molecular Simulation), among other things, to perform molecular dynamics … Continue reading Handling long-range Coulombic interactions in Fortran molecular dynamic simulations via Ewald summation →

Advanced ceramics, Data analysis, Fortran, ICT

Molecular dynamics computer simulations of yttria-stabilized zirconia

Computer simulations on an atomic or molecular scale give a direct link between the microscopic details of a system (atomic masses, molecular geometry, etc.) on the one hand, and macroscopic properties that are of experimental interest (energies, transport coefficients etc.) on the other. By comparing the outcome of the simulation with experimental results, understanding can … Continue reading Molecular dynamics computer simulations of yttria-stabilized zirconia →