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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