From chemistry-request@ccl.net Wed Dec  4 10:45:31 1991
Date: Wed, 4 Dec 91 07:36:20 PST
From: rickr@scripps.edu (Rick Ross-PPG CNR)
To: chemistry@ccl.net
Status: R

Greetings computational chemistry folks,

    My question of interest at the moment is does anybody know if there are any
subroutines generally available to calculate gradients with effective core or
pseudopotentials?  

    I will summarize any responses for the net but for now could you please send
replies to: 

          rickr@ppg.scripps.edu

   Thanks in advance for any help. 

  Rick Ross






Dr. Richard B. Ross         Coatings and Resins Research and Engineering Center
phone:  (412) 492-5359                         PPG Industries 
FAX:  (412) 492-5509                             P.O. Box 9
E-mail:  rickr@ppg.scripps.edu             Allison Park, PA 15101


From chemistry-request@ccl.net Wed Dec  4 18:19:50 1991
Date: Wed, 4 Dec 91 16:45:24 EST
From: mitchell@bdrc.bd.com (Michael Mitchell)
Subject: E-mail address for Peter Goodford, GRIN/GRID folks?
To: chemistry@ccl.net
Status: R

 
 
    Anyone have an e-mail address for Peter Goodford or the GRIN/GRID folks.
 
    Thanks.
 
 
    Mike Mitchell
    mitchell@bdrc.bd.com
 
 
 

From chemistry-request@ccl.net Wed Dec  4 23:53:06 1991
Date: Wed, 4 Dec 91 23:43:46 -0500
From: jle@world.std.com (Joe M Leonard)
To: chemistry@ccl.net
Subject: Application development (entirely) in C
Status: R

I'm interested in learning whether anybody's doing chemistry application
development using C (instead of Fortran)...  Also, are groups rewriting
existing (read, Fortran) applications into C for some reason (such as 
portability or more likely novel architectures).

As usual, if I get a lot of replies, I'll summarize.

Joe Leonard
jle@world.std.com

P.S. Based on my time at Stardent, a depressingly large number of chemists
think C is the letter following B :-)

From jkl@ccl.net Thu Dec  5 09:48:23 1991
Date: Thu, 5 Dec 91 09:48:18 -0500
From: jkl@ccl.net
To: chemistry@ccl.net
Subject: Re: Massively Parallel Machines
Status: R

Forwarding some additions to the Massively Parallel Machines kindly
submitted by Richard Gillilan:
---------- Begin Forwarded Message ----------
>From reg@chem.UCSD.EDU Wed Dec  4 19:16:51 1991
>From: reg@chem.UCSD.EDU (Richard E. Gillilan)
>Subject: Re: Massively Parallel Machines
>To: jkl@ccl.net
>Date: Wed, 4 Dec 91 15:37:45 PST
>Cc: jle@world.std.com
>
> 
>> Joe Leonard submitted a digest of parallelization efforts and I am
>> forwarding it to the list(jkl@ccl.net). It is long, but worth reading
>> every bit of it. Some of the messages appeared previously on the list.
>> Thank you, Joe
>> Jan
>> jkl@ccl.net
>> ==================================================================
>
>Here are a couple older references you may want to include:
>
>K.R. Wilson: "Multiprocessor Molecular Mechanics," Computer Networking
>and Chemistry, ed. P. Lykos, ACS Symposium Series. Washington, D. C.:
>American Chemical Society, 1975; p. 17
>
>K.R. Wilson: "Many-Atom Molecular Dynamics with an Array Processor,"
>in  Minicomputers and Large Scale Computations, ed. P. Lykos,
>ACS Symposium Series, 57. Washington, D.C.: American Chemical Society,
>1977; p. 147.
>
>-----------------------------------
>Richard Gillilan
>Postgraduate Research Chemist, UCSD
>reg@sdchemw2.ucsd.edu
----------- End Forwarded Message -----------