Hi Michael, thanks for your additional feedback. Based on this I've now dropped ghemcial from our tasks/chemistry.
On Tue, Jan 24, 2017 at 11:08:53AM +0100, Michael Banck wrote:
> Hrm, I just noticed ghemical wasn't shipped in jessie either.
…and noone complained to us that it's been missing…
> > the last sentence sounds a bit scary / less user-friendly.
> Maybe; on the other hand, what is the target audience for debian-edu?
mixed educational audiences, though I would argue that the default
installation is more targeted at pupils than students. (Not "only", just
"more"…)
> 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.
ok. That's another useful data point :)
> 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.
ack/cool.
> 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.
I see.
--
cheers,
Holger
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