Re: libacml.a
On Friday 30 June 2006 15:32, Giacomo Mulas wrote:
> On Fri, 30 Jun 2006, A J Stiles wrote:
> > On Friday 30 June 2006 11:01, Jo Shields wrote:
> >> Bear in mind, however, that the Gaussian license does not allow
> >> comparisons with other software, which can lead to your license being
> >> revoked for your entire site. See bannedbygaussian.org
> >
> > This may very well be unenforcible in some jurisdictions. Even a
>
> ... (skip)
>
> > Check your local law very carefully. Your end-user licence agreement
> > probably is not worth the paper it is printed on.
>
> If you read the bannedbygaussian.org site, you will find out that the usual
> retaliation is that they will never sell you any subsequent version of the
> software if they believe you trespassed their license terms. Since we are
> talking about cutting-edge quantum chemistry research,
Sometimes it is also useful to digress as we are doing. I am not sure that a
new release of quantum chemical calculation packages represents substantial
advancement in the quantum chemical calculation itself. Usually, especially
(or only with) commercial software, what the new release promises is
something for the real world, such as calculations for your molecule embedded
in a solvent, or 13C NMR chem shift evaluation for your molecule (it is your
choice to embed it virtually in a solvent or not). For the time being, I
consider that smoke, that passes away as smoke passes away.
The same is true for molecular mechanics calculations. For the "small molecule
with no repetitive units", could you mention a package that is substantially
better (I mean in the core mode of the force field, not the speed, which has
gained with hardware advancement and the 64bit) than what was available ten
years ago? I can not.
In particular, when you have systems whose chiroptical properties depend
deeply on the solvent used, neither molecular mechanics nor quantum chemical
calculations can reproduce it for the time being, no matter how much you pay
for the package. What you can hope (in my opinion) is to feed the quantum
mechanical package with conformationally minimized structure through moleular
mechanics, and hope to understand the basis of the process (electronic
transitions, etc) via quantum mechanical calculations. And then guess at with
your brain. Do you find anything to this respect that free quantum chemical
packages can not offer with respect to commercial packages?
The position may be different for molecular mechanics. My impression is of
little attention by free software. Most is devoted to proteins/peptides, with
force fields that are defied by any complex "small molecule with no repeating
units". For molecular mechanics I am at commercial software (do not ask which
because I do not advertise) which, however, gives me the source and the right
(the invitation actually) to improve on it. This is a difference with respect
to the commercial quantum chemical package you mentioned. But this is not to
blame you, do not misunderstand me. We strive at solving problems. This is
the point.
francesco
> any current version
> is very quickly outdated, which means that this is a very effective
> deterrent for anyone who wants to use their code to avoid upsetting them.
>
> Bye
> Giacomo
>
> --
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>
> Giacomo Mulas <gmulas@ca.astro.it>
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