23-24 September 2021
Europe/Zurich timezone

Invited Presentation: A computational chemist perspective on Fortran vs. Julia programming

23 Sep 2021, 15:10
ZOOM (Virtual)



Invited Presentation Presentations Invited Presentation


Leandro Martinez (Institute of Chemistry - University of Campinas)


In this talk, I will present my personal experience in developing packages for molecular dynamics simulations in Fortran and in Julia, in particular codes for the calculation of many-body interactions. I will discuss what are the advantages, facilities, and disadvantages of the Julia language and its set of development tools, compared to the current Fortran development process.The main disadvantages of the Julia language will also be discussed, and I will illustrate the possibility of code migration between the two languages. I am the lead developer of the widely used (Fortran) Packmol code for generating initial configuration for molecular dynamics simulations, and have been adventuring myself in Julia for about two years, having developed the ComplexMixtures.jl package for the analysis of the structure of solutions, which include the CellListMap.jl generic package for pairwise n-body interaction calculations. (github: https://github.com/m3g)

Primary author

Leandro Martinez (Institute of Chemistry - University of Campinas)

Presentation Materials