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Re: Replace ghemical in Debian Edu? (Was: Bug#826069: libghemical5v5: breaks color rendering and atom generation in ghemical)


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.


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