CCL: Recommendation for QMD Review

 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