In Part I of two episodes about GROMACS, one of the world’s most widely used open source molecular dynamics (MD) applications, Erik Lindahl, Biophysics Professor at Stockholm University & KTH Royal Institute of Technology, and Roland Schulz, Parallel Software Engineer at Intel, unpack the mysteries of MD. As Erik explains, MD helps us understand “everything from the proteins inside our bodies to the largest galaxies in the world.” Erik and Roland discuss MD simulation using GROMACS, the immense benefits and challenges it brings, its role in the fight against our global pandemic, and some of the most promising developments. They also explore the significance of the Folding@home project as it relates to the world’s supercomputers and exascale computing.

Guests:
Erik Lindahl, Biophysics Professor, Stockholm University & KTH Royal Institute of Technology
Roland Schulz, Parallel Software Engineer, Intel

To learn more:
gromacs.org
gitlab.com/gromacs/gromacs
twitter.com/GMX_TWEET
foldingathome.org/home
github.com/topics/sycl
oneapi.com

Read/Download the transcript.

Tags: AI, biophysics, C++, Coulomb’s Law of Interaction, COVID, CUDA, developers, distributed computing, DPC++, electrostatic, exascale, floating point operations, Folding@home, GROMACS, HPC, KTH Royal Institute of Technology, ligno-cellulose, MD, molecular, molecular dynamics, molecular simulation, oneAPI, pandemic, parallel programming, parallelism, protein folding, SIMD, Stockholm University, Supercomputing, SYCL
 
Posted in: Audio Podcast, Code Together, Intel