From owner-chemistry@ccl.net Wed Jan 5 13:32:01 2022 From: "Stefan Guessregen stefan.guessregen---sanofi.com" To: CCL Subject: CCL: GCC2022 / EuroSAMPL Satellite Workshop - Submission deadline extended Message-Id: <-54570-220105130757-14004-+Py7MxAF1EMDx/g+3f8dnQ_._server.ccl.net> X-Original-From: "Stefan Guessregen" Date: Wed, 5 Jan 2022 13:07:55 -0500 Sent to CCL by: "Stefan Guessregen" [stefan.guessregen,+,sanofi.com] GCC and EuroSAMPL Satellite Workshop 2022 - Submission deadline extension *** Please note the extended abstract submission deadline for GCC oral contributions and research telegrams: Feb 1, 2022. *** The German Chemical Society (GDCh) decided that no GDCh-hosted in-person meeting can take place in 2021. Therefore, and in light of the many unknowns ahead, the board of the GDCh division "Computers in Chemistry" (CIC) decided to re-schedule the German Conference on Cheminformatics (GCC) and the EuroSAMPL Satellite Workshop. Please also note that we are going to celebrate the 40th anniversary of the division CIC, so we not only shift the meeting to a more pleasant time of the year, but we also move to a different location. *** The joint GCC 2022 (May 8-10, 2022) and EuroSAMPL Satellite Workshop (May 11-12, 2022) will take place in Garmisch-Partenkirchen in the German Alps, Dorint conference hotel, including a GCC day at the Zugspitze. *** https://www.gapa.de/en https://hotel-garmisch-partenkirchen.dorint.com/en/ https://zugspitze.de/en https://zugspitze.de/en/Zugspitze/Restaurants/MICE-Zugspitze Important deadlines and dates: * Abstract submission for oral contributions and research telegrams (GCC): Feb 1, 2022 * Abstract submission for posters (GCC and EuroSAMPL): Mar 15, 2022 * Deadline scholarship applications: Feb 27, 2022 * Registration opens Jan 17, 2022 * Abstract submission opens Nov 1, 2021 * Room reservation: Feb 2, 2022 Oral contributions to EuroSAMPL will be selected by the organizers upon invitation. List of confirmed invited speakers: * Bernd Beck, Boehringer-Ingelheim/DE * Natasja Brooijmans, Scorpion Therapeutics/US * Lee Cronin, University of Glasgow/UK * Andreas Gller, Bayer/DE * Anna Kohlmann, Black Diamond Therapeutics/US * Jens Meiler, Universitaet Leipzig/DE * David Mobley, UC Irvine/UK * Sereina Riniker, ETH Zrich/CH * Adrian Roitberg, University of Florida/US * Tamar Schlick, New York University/US * Jana Selent, University Pompeu Fabra/ES * Wendy Warr, Holmes Chapel/UK Topics: * Cheminformatics and Drug Discovery * Big Data and Deep Learning * Chemical Information and Databases * Molecular Modelling, Simulation and Design * Protein Structure and Modeling * Property Prediction For GCC, we offer software workshops and three different formats for scientific contributions: talks, research telegrams (PhD students only), and posters. EuroSAMPL will encompass lectures, contributions, and posters from participants during the recent SAMPL challenges on predicting protein-ligand, host-guest, and small molecule physicochemical properties, covering also aspects of industry-academia data exchange. We hope that vaccination campaigns proceed further, allowing us to look forward to an exciting in-person meeting. Details of the hygiene and safety concept will be communicated in due time. Please note that proof of a full vaccination status (COVID-19 vaccines approved in Germany only, certificate required) and an additional booster vaccination is mandatory for attendance. Please keep in mind that legal requirements and restrictions can change at any time. We advise to select flexible travel options and to consider taking out travel cancellation insurance. Please be aware that we have to limit the number of participants to 170. Further details will be provided on the conference website: https://www.gdch.de/gcc2022 Stefan Guessregen Vice Chairman GDCh Division "Computers in Chemistry" From owner-chemistry@ccl.net Wed Jan 5 20:41:01 2022 From: "Jan Labanowski jkl/./wowway.biz" To: CCL Subject: CCL: Best CentOS server for large memory and single threaded application Message-Id: <-54571-220105203915-2483-nGKUu6FoHtOlR+BXQHOw8g:_:server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Wed, 05 Jan 2022 20:39:08 -0500 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [jkl]*[wowway.biz] Over 2 weeks ago I asked a question: > ... my son needs to put together a CentOS server for an application > (not a quantum chemistry, though) that will need a lot of memory > (512 GB) and the fastest possible single-threaded performance > (Ryzen or XEON ?). > Jan Labanowski I received two very helpful suggestions: "John Gunn" I am a satisfied customer of aslab.com, even though I am by no means a hardware expert. It worked for me literally "out-of-the-box". and "Igor Filippov" Back at the old job we had good compute servers from Penguin Computing: https://www.penguincomputing.com/products/servers/altus/ https://www.penguincomputing.com/products/servers/relion/ I would caution against CentOs though as it has been dropped by Red Hat. If the RAM requirements are a bit relaxed one can configure a custom build with up to 256Gb RAM at Microcenter: https://www.microcenter.com/site/content/custom-pc-builder.aspx#selector_1 it will likely be a few times cheaper. =========== Thanks... It directed me to look for other custom PC makers: https://system76.com/desktops https://www.hp.com/us-en/workstations/z8.html https://www.pogolinux.com/products/dual-processor-desktop-workstation https://www.mediaworkstations.net/systems/intel-workstations/ https://www.anandtech.com/show/11891/best-cpus-for-workstations There are several choices there, if you are looking for big memory, single threaded applications. Jan -- Jan Labanowski