Dear All,

Sorry for delay... Here are my few thoughts concerning future
development of NA4 (from user's point of view).

In the assumption NA4 is directed to help different communities to
make use of EGEE infrastructure. This goal can be achieved in many
different ways but a special attention should be, in my opinion, paid
to the following:

A) broaden the software available on the Grid 
B) simplify the work on the Grid
C) spread the knowledge of Grid to wide community 
D) convince future potential users of the benefits of using Grid

A) Most of the chemists use the same software in everyday's work.
Therefore we have to provide all the software community needs.  This
must include commercial software as well. First step has been done but
Gaussian alone isn't the only one needed. Others like Turbomole,
Jaguar, or Cerius from Accelrys are also needed. Going one step
forward we should think not only about software which produces some
scientific results like this mentioned above but also about tools
helping in later data processing.  Also it often happens that some
specific software is used not only by one community but by others
too. Chemistry is not an exception. There is a lot of physicists,
biologists, etc. using chemical software and vice versa (Gaussian,
Turbomole, Charmm, Amber, Vien, or Accelrys Modeling Studio).
Therefore we should make the software available for everyone.

B) Simplifying the use of Grid by creating more "user friendly"
interface is one of the key points in era where most of the people do
not know how to read and write but just click on icons. For example a
chemist experimentalist just waits for something like this. This
people do not have time to spend on learning g-lite commands but need
some common interface operated by mouse where an input file can be
uploaded, program can be chosen and calculations started. There are
existing applications providing this but they are not very popular and
almost no one use it in production work.

C) and D) Taking in to consideration chemistry again -- research is
done mainly in small groups of scientists. What is common for them is
the software they use. However there is no information flow. Above
mentioned chemist experimentalist uses desk workstation for
calculations and has no idea that the same calculations can be done
much faster on the Grid. Some specific examples of Grid application
may convince them about benefits they can archive by using Grid.

See you soon,

Mariusz