Subject: Chemistry on PC:s

From: Leif Laaksonen <[email-masked]>
Date: Thu, 2 Feb 1995 08:26:33 +0200 (EET)

Dear Computational Chemists,

Now when I can see that it's fully allowed to discuss about the Web on
the CCL list I would like to ask the user community about a problem,
which is strictly speaking not chemistry, I have not been able to
solve myself.

I believe there has always been a sort of ambivalent relation between
(graphics)workstations and the PC:s. Workstations used to be Unix machines
and the PC:s were DOS/Windows or Macintosh machines. Unix had all the
nice networking (TCP/IP) features included so it was also very easy to
network them. The graphics workstations again had also very powerful
graphics boards so they could be used for demanding display purposes.

The drawback for the PC:s (in the beginning) was the lack of standard
networking hardware, software and 3D graphics libraries which
prevented the PC:s to be taken "seriously" in the computational
fields. I just want to remind you about the discussion here in CCL
list about the HyperChem program, some time ago. However, things have
changed a lot during the last years. Today we have PC operating
systems like Windows NT or OS/2 (Warp) which allows us to combine all
the PC/Windows programs available today with the networking power
TCP/IP gives us. Windows NT even has the SGI 3D graphics library
OpenGL which allows us to run (almost) the same applications on a PC
today that we used to run on Unix machines yesterday. Soon we will
even have special OpenGL graphics boards which allow us to run
graphics applications much faster than today.

My question is now, is there any demand (need) to write graphics
programs for computation chemists for the PC (Windows NT) market? I am
talking about client/server programs where the graphics would be
sitting on the PC and the computationally intensive parts would be
done on other machines.  This would give us the possibility to cut and
past graphics and data direct to PC applications like word processors
or spreadsheets. If everybody already has a Unix graphics workstation
in front of them I would not expect the PC business be worth too much
(for the computational chemists) but if people still use PC:s
regularly there might still be some interest.

One further aspect is also the fact that we can also run Windows NT
on "real" graphics workstations today. However, I don't know about
any computational chemistry applications ported to the graphics
workstation/Windows NT platform. Would any of you want to change
the Unix on your graphics workstation into Windows NT? 

If you have any opinions/ideas about these things, please let me know.

Thank you very much for your help.

Regards,

-leif laaksonen

Ps. I know about the Linux software for the PC:s but Linux does not so far
    allow me to run PC/Windows applications.

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From: [email-masked] (Harry C. Johnson)
Date: Thu, 2 Feb 95 09:23:22 -0800

>>>>> "Leif" == Leif Laaksonen <[email-masked]> writes:

    Leif> My question is now, is there any demand (need) to write
    Leif> graphics programs for computation chemists for the PC
    Leif> (Windows NT) market? I am talking about client/server
    Leif> programs where the graphics would be sitting on the PC and
    Leif> the computationally intensive parts would be done on other
    Leif> machines.  This would give us the possibility to cut and
    Leif> past graphics and data direct to PC applications like word
    Leif> processors or spreadsheets. If everybody already has a Unix

One solution that is present already is when using modelling programs
that support X-windows, such as Spartan (obligatory plug 8^), the
graphics can actually be displayed on your PC or Mac while the program
runs on a workstation.  This is done by running an X-windows server on
the PC or Mac, of which there are several available, and telling the
client, the modelling program, to which display server it should
connect.  This will in most cases allow the cut and paste capabilities
as well.  Here at Wavefunction we have tested our graphics with MacX,
for the Mac or course, and PC-Xware for Windows 3.1.  They both work
quite well.

-Harry

+-----------------------+--------------------------------------------+
|Harry C. Johnson       |  /--- ----\  /---/ ---\ ----- /---/ /|   / |
|Computational Chemist  |  \    /   / /   / /   /  /   /   / / |  /  |
|Wavefunction Inc.      |   \  /---/ /---/ /---/  /   /---/ /  | /   |
|E-mail: [email-masked]|---/ /     /   / /   \  /   /   / /   |/    |
+-----------------------+--------------------------------------------+

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From: "Michael R Rothwell" <[email-masked]>
Date: Thu, 2 Feb 1995 14:28:56 -0500

You can even compile (supposedly) X11.R6 onto an NT machine. For regular old
windows, Hummingbird software makes a package called "eXceed/W" that is an
X11.R5 server (or is that client?) and lets you have your Unix machine send its
display to the PC. You can copy text back and forth. Combined with a program
like PC-NFS or just an ftp server for windows (like Novell's), a PC makes a
great front end for Unix workstations. Here at NCSU many people do not have
their own Unix machines, but need to use Unix power & software; we use eXeec to
xlogin to one of several compute servers on campus. A co-worker of mine does
his SAS work on a faraway SparcStation from the PC but edits the input & output
in Microsoft Word, all without leaving the PC.
I used to use a PC as the display for one very old SparcStation, because it was
actually -faster-, and I got a lot of colors and use of the PC's graphic
accelerator.

eXceed won't support OpenGL, but you can buy translator programs which convert
OpenGL graphics into standard X.

Is this the sort of thing you're talking about?