From owner-chemistry@ccl.net Wed Nov 13 15:05:01 2013 From: "Laidig, Bill laidig.wd]=[pg.com" To: CCL Subject: CCL: Recommendation for QMD Review Message-Id: <-49337-131113150335-14412-oP42rbygZO+bgjQ1bIlZ/A#,#server.ccl.net> X-Original-From: "Laidig, Bill" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 13 Nov 2013 20:03:29 +0000 MIME-Version: 1.0 Sent to CCL by: "Laidig, Bill" [laidig.wd-.-pg.com] Hi, I am currently trying to decide what QMD program(s) to advocate for our modeling group and am looking for a review(s) of the current state-of-the-art in terms of: 1) Theory (what methodologies are in use, best practices, frontiers, areas of agreement/disagreement); 2) Programs (speed, scaling behavior in CPUs/GPUs, ease of use, analysis abilities, cost...); 3) Simulations (practical limits in box size, atoms number, element types, addition of constraints/pathways...) Most of what I have found is either too specific or biased. By the way, what I mean by QMD is Born-Oppenheimer dynamics (classical nuclei with QM electrons), either CP or PAW based. I am leaning toward Abinit (scales well, free) or VASP (fast, not free), but am pretty open to other suggestions. I am a traditional quantum chemist by training and have a lot of classical protein simulation experience as well, but not very knowledgable about plane wave simulations. I really want to find out what folks are using now and the computational cost in CPU hrs. for systems as a function of box size and simulation length. Thanks, Bill Bill Laidig BRTC-BRB 8611 Becket Rd West Chester, OH 45069-7053