Recordings of the presentations during the workshop on “Sharing Data from Molecular Simulations”
BioExcel supported the first workshop on “Sharing Data from Molecular Simulations – SDMS18”, which took place in Stockholm between 25-27th Nov. 2018. Here you can find recordings of the talks and discussions during the workshop. A follow-up event, organized by MolSSI, is planned for 2019 in USA. Below you will find recordings of the talks, […]
Read More
The BioExcel/PDBe Hackathon: in situ development of computational resources
One month after the BioExcel/PDBe Hackathon, Diego, Panos and Brian share their insights about the event. Nowadays, structural biologist is synonym of user of the Protein Data Bank (PDB). However, using the PDB has conceptually changed in the last years. Rather than just downloading single PDB-formatted files at a time, the current initiative is to offer added […]
Read More
GROmaρs: a GROMACS-based toolset to analyse density maps derived from molecular dynamics simulations
Abstract We introduce a computational toolset, named GROmaρs, to obtain and compare time-averaged density maps from molecular dynamics (MD) simulations. GROmaρs efficiently computes density maps, by fast multi-Gaussian spreading of atomic densities onto a 3-dimensional grid. It complements existing map-based tools by enabling spatial inspection of atomic average localization during the simulations. Most importantly, it […]
Read MoreJob: Postdoc in HPC in Computational Biomolecular Research at KTH, Stockholm
We are seeking a researcher with a doctoral degree in computer science, computational science, biophysics or a related field who has extensive experience using GROMACS and working with large-scale high performance computing (HPC) systems for a two year full-time position (with the possibility of extension for a further two years) as a postdoctoral researcher with […]
Read More