ChemShell is a computational chemistry environment for multiscale QM/MM modelling developed at STFC Daresbury Laboratory and collaborating groups around the world.
Website: chemshell.org
ChemShell
Py-ChemShell is suitable for production calculations on all types of chemical systems and we recommend that new ChemShell users use the Python-based version.
The code is open source and can be downloaded free of charge from our website. For more info see: chemshell.org/py-chemshell...
We're pleased to announce the release of Py-ChemShell 2025 🍾
Highlights in v25.0 include microiterative QM/MM optimisation for large systems, new cluster cutting workflows, new and improved interfaces to Psi4, ORCA, Gaussian and PySCF, and improved HPC performance. #chemsky #compchemsky
A reminder of our introductory QM/MM training course on 4th June. If you'd like to attend please register by Thursday 21st May.
High resolution structural biology approaches and ChemShell QM/MM simulations reveal an unusual structural feature in a cytochrome P460 enzyme, in research published in @chemicalscience.rsc.org
For more details: chemshell.org/mcp460-doubl...
A collaboration with @scihans.bsky.social , @mikehough.bsky.social , @adrianmulholla1.bsky.social , and many others not yet on Bluesky!
QM/MM calculations in ChemShell provide insight into the chemistry of ceria, an important material for catalysis and energy conversion, in research published in @jacs.acspublications.org by @xingfan-zhang.bsky.social et al.
For more details see: chemshell.org/ceria-surfac...
The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim.
For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026
#compchem #ChemSky
Very excited that the Electronic Structure Library workshop next week is happening in Zaragoza:
esl.cecam.org/en/events/es...
Shared libraries and tools are a critical piece of the Electronic Structure ecosystem ( #compchemsky ). It's great to see this area push forward.
An exciting PhD studentship available between the U. of Manchester (Sam Lay) and Diamond Light Source -an opportunity to work with experimental time-resolved structural biology and state-of-the-art computational simulations to gain a deep understandingf enzymes.
www.findaphd.com/phds/project...
We are set to launch our third phase, with an investment of £12.5m over 7 years from the Engineering and Physical Sciences Research Council (EPSRC)@ukri.org and £7m committed from other partners, to prioritise and accelerate research into #NetZero and #sustainablechemistry- tinyurl.com/CatHubIII
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The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim.
For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026
#compchem #ChemSky
February 9-11, 2026, Zaragoza, Spain
Registration | Program | Program (Alternate) | Participants | Venue
WARNING: Some of us have received a very well crafted email asking to make a hotel reservation ...
