Avogadro-Discuss Digest, Vol 28, Issue 3

Dear Geoff,

Thanks a lot for you help and your patience. Im very sorry for my
delay in this mail. I would like to know if possible to see the
ferroelectric behavior of 1, 2, n molecules up to form a unit cell.
One example of what I would like to model is the croconic acid
(Horiuchi) in just one molecule and “apply” an electric field and the
same with the crystal unit cell. I know for instance HyperChem can do
this easily. I would like to try Avogadro or other free software (I
accept kind suggestions :wink: ). In the other hand, about the mineralogy
of polymorphs I work with biominerals and FTIR. For the model Im
interested in CaCO3 in shells (aragonite, calcite) and in this case, I
would like to know the environment when a molecule “feels” the most
stable conformation. I mean, beginning from one molecule of CaCO3 up
to the formation of the CaCO3 polymorph unit cell. I would like to
develop this two ideas by using Avogadro…having a difficulty. Nobody
in my environment works with modeling and I just used HyperChem
before. Anyhow Im always very glad to know new methods and suggestions
as to publish nice results.

Kindest Regards,


(Horiuchi) http://www.physorg.com/wire-news/29836312/discovery-of-ferroelectricity-of-croconic-acid-a-low-molecular-w.html