I actually emailed a gentleman at Sandia one time asking why don't they use their molecular dynamics setup to extrapolate novel instances and classes of high-temperature superconductor etc. What I came away with is you really want to be simulating sub-molecular interactions in order to extrapolate thermodynamic properties of unknown compounds. I don't know if this is do-able. Does anyone know anything about it :|
------------------------------------------- agi Archives: https://www.listbox.com/member/archive/303/=now RSS Feed: https://www.listbox.com/member/archive/rss/303/ Modify Your Subscription: https://www.listbox.com/member/?member_id=8660244&id_secret=117534816-b15a34 Powered by Listbox: http://www.listbox.com
