Subject: Re: CCL:PC/Windows used in computational chemistry

From: Joe Landman <[email-masked]>
Date: Fri, 10 Feb 1995 18:11:11 -0500 (EST)

Leif:

  You wrote:
> 
> Hi,
> 
> I want to thank everybody who have sent me a mail as a reply to my
> question about the status of the PC/Windows market for computational
> chemistry. As I can see it now the PC/Windows and specially (Windows
> NT) market is still to premature. There is excellent work going on by some
> software houses but not too much in other places. OS/2 Warp is also
> mixing up the situation in Europe. Specially in Germany shops seem
> to bundle OS/2 Warp with their hardware in favour of MS Windows.
> I don't know if this is done because they think Warp is better than
> Windows or if they just feel uncomfortable with Microsoft.

I do a significant amount of my program development and testing work 
under Warp with the watcom fortran compiler.  I can and do run 45 meg 
memory footprint ab-initio molecular dynamics simulations on my home box,
an 8 meg ram 486 DX 33, something that windows versions of the same code 
couldnt do.  I then ftp the working code from the home box to the 
production workstation or Cray, only changing the makefiles.

I generally find Warp to be a superior product to windows, and an 
excellent platform on which to run windows applications.  The 
multitasking is smoother, and I can use the machine while large calculations 
are in progress.  HyperChem runs nicely under Warp, as does RASMol and
other useful tools.  There are a few useful tools for scientists under 
Warp, such as Octave, Mathematica, full compliment of GNU tools, ksh, etc.
On some masochistic occasions, I run X at home over the 14.4k modem 
to use the Cray ATExpert or Xmol apps.

I just wanted to add this note to let you know that Warp is a productive 
environment for serious work, and worthy of consideration for PC platform 
frontends to heavy computational metal.

Joe Landman
Physics Dept Wayne State University
[email-masked]