Computational Chemistry at the San Diego Supercomputer Center. HPC, Quantum, AI. Born in Germany, lived in Italy, Netherlands, settled in US. #compchem
Joined October 2013
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42 Photos and videos
New in @JCIM_JCTC : GPU-accelerated ESP in QUICK new rwRESP removes grid sensitivity for robust RESP charges. Available in AmberTools.
Paper: doi.org/10.1021/acs.jcim.5c0…
#CompChem #GPU #OpenSource
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Congrats to oneAPI CoE PI Dr. @awgoetz on delivering an excellent presentation: "Powering Amber Molecular Dynamics Simulations on GPUs with SYCL" at IWOCL For slides and recording: iwocl.org/iwocl-2024/program…
#IamIntel #oneAPI #SYCL
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
28 Oct 2023
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UCSD oneAPI Center of Excellence PI Dr. @awgoetz's presentation at SC '23: "Powering Amber Molecular Dynamics Simulations with oneAPI" was well-received! Note: Stay tuned for slides.
#IamIntel #oneAPI #IntelDevTools
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
27 Jun 2023
Happy to have this contribution to @AnnualReviews
of physical chemistry out with my @CAICECCI
collaborators @TimothyHBertram, @awgoetz, and Gil. We review some of our current thinking on aerosol mediated chemistry arxiv.org/abs/2306.13811
@UCB_Chemistry @NSF
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16 Feb 2023
Very nice work.
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Lots of great work done at Mayer Hall at UCSD. Including development of the Kohn-Sham equations by Walter Kohn and Lu Jeu Sham. The foundation of DFT based QM methods I work with today. I always have to think of that when I walk past the building.
@UCSanDiego's historic Mayer Hall has been home to the world's most famous physicists and is the birthplace of density functional theory, used today in new materials design and drug discovery. @uctelevision & @JayBrownTV share a brief history bit.ly/3jllie3 @UCSDPhysics
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
4 Feb 2023
Pls RT! 📢
Apply now to our @cecamEvents @Psik_Network Flagship School on Path Integral Quantum Mechanics! It will take place at @TelAvivUni 4-8 June, 2023. The deadline to apply is April 30. OUTSTANDING speakers, and room for contributed talks by ECR and advanced students!
3 Feb 2023
Time to apply to the @cecamEvents Advanced School on Path Integral Quantum Mechanics - *4-8 June* at the beautiful @TelAvivUni campus. Online lectures on the basics tinyurl.com/pimd-mooc, 1 day of tutorials, 4 days of research. Find out more @ ronaz6.wixsite.com/workshop-… !
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Interested in QM/MM #compchem simulations on GPUs? On both Nvidia and AMD hardware? With #opensource software? Then check out our latest work with @MaduManathunga and @kmerz1
pubs.acs.org/doi/10.1021/acs…
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The new code will be available with QUICK release 23.03 and AmberTools 23. Stay tuned.
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
6 Jan 2023
Make academia eccentric, brilliant, and impractical again.
6 Jan 2023
Imo one of the best explanations to this was by David Graeber in thebaffler.com/salvos/of-fly…
"There was a time when academia was society’s refuge for the eccentric, brilliant, and impractical. No longer. It is now the domain of professional self-marketers"
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Happy New Year everybody! Best wishes for a great 2023!
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51. Lots of more great places to see.
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24 Dec 2022
Nice package in the mail today. Glad to finally have my hands on Intel GPU hardware. Now it's time to play with SYCL and oneAPI. Can't wait to see how our Amber code performs on these. Oh, and the packaging is really nice as well.
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
23 Dec 2022
In observance of the holiday, the SDSC business offices will be closed (Dec 23 - Jan 2). SDSC’s computational resources and support remain open and operational 24/7. Enjoy the holiday!
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
22 Dec 2022
SDSC’s Bob Sinkovits will lead PEARC23. The conference is scheduled to take place in Portland, Oregon, July 23-27, 2023.
The call for participation is out now. Learn more about the conference: ow.ly/mszk50LXPYw
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Andreas Goetz (@awgoetz@mastodon.online) retweeted
23 Dec 2022
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