From chemistry-request@ccl.net Tue Jun 23 01:37:53 1992
Date: Mon, 22 Jun 92 23:53:19 -0400
From: dchin@emperor.harvard.EDU (Donovan Chin)
Subject: pc modelling
To: CHEMISTRY@ccl.net
Status: R




I am interested in purchasing a modelling package for a windows
based pc. I would appreciate anyone's comments/experiences with
any of the commercial packages availiable, hyperchem, chem 3d etc.

Strengths, weaknesses etc. I would use it for small molecule work
and crystal work.  Flexibility and graphics capability (and of    
course accuracy) are key.  

Must be able to read defacto file formats, pdb xyz etc.

Thanx Donovan Chin.


=======================================================================
> Donovan Chin Ph.D		>    Phone: 617.496.6820              >
<				<    Fax:   617.495.9857              <
> Harvard University		>    e-mail dchin@emperor.harvard.edu >
< Department of Chemistry 	<				      <	
> 12 Oxford St.			>				      >
< Cambridge, MA 02138, USA      <     			              <
=======================================================================


From jkl@ccl.net Tue Jun 23 10:45:55 1992
Date: Tue, 23 Jun 1992 10:45:50 -0400
From: jkl@ccl.net
To: chemistry@ccl.net
Subject: Computational Cchemistry BBS's
Status: R

Dear Computational Chemists of the World, Unite ! 

Just a remainder to all subscribers that there are other computational
chemistry oriented lists out there. They usually deal with a specific
software or represent USER's group of the software. To subscribe
you need to send your name and address to some e-mail address.

Where to send registration         What it is

amber-request@cgl.ucsf.edu         The AMBER user's forum. Discussions and
                                   AMBER usage and program improvements.

dibug-request@comp.bioz.unibas.ch  This is a Biosym Techn. USER's group
                                   forum (discussions on INSIGHT, DISCOVER,
                                   DMOL, DELPHI, and other software by
                                   BIOSYM TECHNOLOGIES)

gromos-request@igc.ethz.ch         Discussions on GROMOS MD program usage

sybylreq@quant.chem.rpi.edu        SYBYL USER's group forum. Discussions
                                   of SYBYL (by Tripos Associates) usage


Note the general principle:
The list coordinator can usually be reached at NAME-request@ADDRESS, while
to send a message to the whole list, you use NAME@ADDRESS. 


Jan K. Labanowski, Ph.D., Senior Supercomputer Specialist
Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163
ph:(614)-292-9279,  FAX:(614)-292-7168,  E-mail: jkl@ccl.net  JKL@OHSTPY.BITNET


From chemistry-request@ccl.net Tue Jun 23 17:56:27 1992
Date: Tue, 23 Jun 1992 14:37:30 EDT
From: BRAD@galileo.brynmawr.EDU
Subject: Pre-Guassian92 solvent effects
To: chemistry@ccl.net
Status: R

Dear Netters,
	Has anyone used the FIELD keyword in Gaussian88?  I'm trying to
simulate solvent effects by adding a solvent-induced electric field to ab
initio calculations on a solute molecule, without using the SOLVENT keyword.
What would be the proper magnitude for the solvent field?  Could it just be
the dipole moment of one of the solvent molecules?  And how is the Hamiltonian
modified to include this extra term in the potential?  I know that Gaussian92
includes solvent effects, but can it be done in Gaussian88?  I'd be happy if
anyone had any references or other suggestions to pass along.
	Please respond directly to me and if there is sufficient interest I'll
summarize for the net.
 
				Thanks in advance,
 
				Brad Kaufman
				brad@galileo.brynmawr.edu
				Bryn Mawr College