by RIG Admin | Mar 4, 2022 | Recruitment
We are looking for a postdoc to join the Computational Chemistry Group at STFC Daresbury Laboratory to work on multiscale materials science workflows for future exascale computing platforms. The 32-month position forms part of the PAX-HPC (Particles At eXascale on...
by RIG Admin | Dec 23, 2021 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2021 (v21.0), the third beta release of the Python-based version of ChemShell. Py-ChemShell 2021 introduces biomolecular modelling functionality into Py-ChemShell, with a new guided workflow for protein setup,...
by RIG Admin | Aug 31, 2021 | DL-FIND
Johannes Kästner’s group at the University of Stuttgart have extended DL-FIND to use Gaussian-process regression (GPR) to search for minima, transition states, and reaction paths. Energies and gradients during the optimisation trajectory enter the GPR...
by RIG Admin | Jul 3, 2020 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2020 (v20.0), the second beta release of the Python-based version of ChemShell. Py-ChemShell 2020 includes improved cluster cutting functionality, an interface to FHI-aims, improved wavefunction guesses for...
by RIG Admin | Jun 26, 2020 | Research highlights
Krokinobacter eikastus rhodopsin 2 (KR2) is a light-driven sodium pump that actively transports small cations across cellular membranes. Such pumps are used by microbes to convert light into a membrane potential and have become useful optogenetic tools with...
