Subject: Re: CCL:Quanta etc.

From: Konrad Hinsen <[email-masked]>
Date: Mon, 27 Jan 1997 16:45:24 +0100

> Although these packages may require some more work to get running,
> but you can run the software on any machine you like.  Some examples:
> Visualisation: check out VMD (http://www.ks.uiuc.edu)

Works only on SGIs and HPs, according to the Web page...

In fact, of all free visualization programs I am aware of, only RasMol
works on a large range of hardware without special tricks. And while
RasMol works fine for what it was intended for, it lacks some features
that would often be useful (such as animation).

> Molecular Dynamics: check out GROMACS (http://rugmd0.chem.rug.nl/~gmx)
> Ab Initio: check out GAMESS 

Unfortunately, most of these "academic" codes suffer from a couple
of problems that make them unsuitable for people who are not experts
in the respective fields: insufficient documentation, bad user
interfaces, undocumented bugs, and lousy code quality (implying
low reliability). I don't know GROMACS, but I certainly wouldn't
use GAMESS unless I had some means of verifying its results for
the exact system I am working on.
-- 
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Konrad Hinsen                          | E-Mail: [email-masked]
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