From owner-chemistry@ccl.net Thu May 1 09:00:00 2025 From: "David A Case dacase1,+,gmail.com" To: CCL Subject: CCL: Release of AmberTools25 Message-Id: <-55306-250430231341-27293-rMB+yqMGV6BYrA0SoY1TGA ~ server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii; format=flowed Date: Wed, 30 Apr 2025 21:13:32 -0600 MIME-Version: 1.0 Sent to CCL by: David A Case [dacase1(0)gmail.com] On behalf of the entire Amber development team, I am pleased to announce the release of AmberTools25, which is a suite of programs that supports biomolecular simulations. Please visit https://ambermd.org and look at the "AmberTools25" and "Download Amber" tabs. In addition to our usual annual release of updated AmberTools code, we have revised the way in which we distribute Amber itself (which contains the the pmemd program and a few other utilities.) Amber is only updated every even-numbered year, but we have re-packaged Amber24 as a stand-alone tarfile, which can be built independently of AmberTools. This should simplify the process of installing Amber on high-performance computing platforms. If you already have an Amber24 installation, there is no need to re-do that with the new package. But if you are new user, or plan to install Amber on a new cluster, it's probably easiest to download the new tarfile. Special thanks to the group of developers who spearheaded testing of AmberTools25 (you know who you are!). But we know we can't test on every possible environment, so please report problems to the Amber mailing list. The conda installation may provide an attractive path for many users. See the "Download Amber" tab for more information. ...regards...dave case From owner-chemistry@ccl.net Thu May 1 12:22:00 2025 From: "David A. Mazziotti damazz~!~rdmchem.com" To: CCL Subject: CCL: Quantum Chemistry Toolbox 2025 for Maple Released Message-Id: <-55307-250501121833-18364-U/femb86WBSaHhkuBDcVyQ .. server.ccl.net> X-Original-From: "David A. Mazziotti" Date: Thu, 1 May 2025 12:18:32 -0400 Sent to CCL by: "David A. Mazziotti" [damazz .. rdmchem.com] We would like to share that the 2025 Edition of the Quantum Chemistry Toolbox for Maple has been released. The Toolbox provides a platform for quantum chemistry calculations that integrates directly into Maple and includes density functional theory (DFT), wave function methods, and 1- and 2-electron reduced density matrix (RDM) methods. It is available on Windows, MacOS, and Linux. New features in the 2025 release include: Improved generalization of DFT for static correlation Conversational AI command (Chat) Localized orbital analysis New basis sets and ECPs Symbolic quantum computing lesson Enhancements throughout the package Use of the package in the classroom has been described in the Journal of Chemical Education article: Maples Quantum Chemistry Package in the Chemistry Classroom https://doi.org/10.1021/acs.jchemed.9b01176 More information is available at: https://www.rdmchem.com Best regards, Team at RDMChem contact_-_rdmchem.com