BioExcel’s webinar series continue with a presentation by Michael Gecht Register Abstract Molecular dynamics software is optimized to yield the highest performance on available resources. The details of why computations perform better or worse depends on various parameters. As an example, common biomolecular simulations stop to scale linearly when […]
BioExcel’s webinar series continue with a presentation by Dr. Daniele Lezzi, Barcelona Supercomputing Center. Register Abstract One of the biggest challenges in the programming of scientific application is the efficient exploitation of computing infrastructures. In the era of Big Data applications one of the pressing requirements on the researcher […]
BioExcel’s webinar series continue with a presentation by Dr. Paul Bauer, Lindahl group. Register Abstract I’ll give a short overview about how to successfully contribute new content to the GROMACS project, going into detail for contribution policies and our code review and acceptance standards. I’ll explain how to find […]
BioExcel’s webinar series continue with a presentation by Caitlin C. Bannan Mobley Group, UC Irvine – Chemistry Department Register Abstract The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically parameterize molecular mechanics force fields. An important part of this process will be automating chemical perception — […]
BioExcel’s webinar series continue with a presentation by Marc Baaden, CNRS (Centre National de la Recherche Scientifique). Register Abstract For several years now, my team pursues the goal to study complex molecular assemblies through interactive visualization, manipulation and analysis approaches to aid hypothesis generation and exploration of complex datasets. […]
BioExcel’s webinar series continue with a presentation by Eric Irrgang, Kasson Lab Register Abstract gmxapi is a framework and front-end designed to support new methods in molecular simulation. A Python package provides a scriptable interface to manage ensembles of simulations. A C++ extension interface allows researchers to attach custom […]