I'm specifically looking for things like how to enter the coordinates of atoms so that we can build the molecule within the 3-D graphing. Also how to then use the hydrogen bond, van der Waals features that come up in the Jmol. I've started figuring out how to do some of the basic computations for solving the Schrodinger and am sure that as I come across more difficult problems that I'll run into more difficulties.
On Mar 8, 9:27 am, Marshall Hampton <hampto...@gmail.com> wrote: > What sorts of computations do you do in your research? > > Sage can handle exact and numerical linear algebra problems, which > might come up in dealing with Hamiltonians in quantum. It also has > excellent support for doing group-theory calculations, which might > also arise. > > The interactive 3D graphics in Sage are done by Jmol, which is a > project created by chemists, so there is a lot of material out there > (on the Jmol wiki for example) on using it to visualize things in > chemistry. Since there are not many chemists using Sage right now (or > at least, not many developing for Sage) the integration between Sage > and Jmol could be better for chemical applications. > > There is also an optional package which adds biopython, which is very > useful for bioinformatics. > > If you are aware of python-based chemical software that could be > included in Sage we could try to make optional packages. My > impression is that chemical software tends to be closed-source or > commercial, but I don't know much about it so I hope I am wrong. > > -Marshall Hampton > > On Mar 6, 8:36 pm, Rachel Shirron <rachelshir...@gmail.com> wrote: > > > I was wondering what Sage can do that is particularly useful for > > chemistry. I am taking quantum right now and hoping to be able to use > > Sage to help me in class as well as for my research. --~--~---------~--~----~------------~-------~--~----~ To post to this group, send email to sage-support@googlegroups.com To unsubscribe from this group, send email to sage-support-unsubscr...@googlegroups.com For more options, visit this group at http://groups.google.com/group/sage-support URLs: http://www.sagemath.org -~----------~----~----~----~------~----~------~--~---
