Hi, Hrm, I just noticed ghemical wasn't shipped in jessie either.
On Mon, Jan 23, 2017 at 01:48:35PM +0000, Holger Levsen wrote: > On Mon, Jan 23, 2017 at 12:31:49PM +0100, Petter Reinholdtsen wrote: > > [Michael Banck] > > > Avogadro has a much better GUI and support for geometry optimizations > > > via force fields as well; and can read/write output/input of severl > > > quantum chemistry packages in Debian; you'd have to run the computation > > > yourself, though. > > the last sentence sounds a bit scary / less user-friendly. Maybe; on the other hand, what is the target audience for debian-edu? Running the QM computations from ghemical via libsc isn't somehing you'd do unless you have spend a few years studying chemistry or physics at a university already. If there were some reports from the field on how ghemical is/was used in education, we could have a GSoC project to port that functionality to Avoagdro if missing, but we're currently without any data I'm afraid. I guess the automatic force-field optimization (which is also in PyMOL btw), or the ecplicit geometry optimization via force fields should be fine for most basic applications. Michael
