From chemistry-request@ccl.net Sun Sep 15 11:22:38 1991
Date: Sun, 15 Sep 91 16:26:33 +0200
From: Florian Mueller-Plathe <fmp@igc.ethz.ch>
To: CHEMISTRY@ccl.net
Subject: Parallel neighbour list
Status: R

Hi, 
This is to the person enquiring about how to parallelise a neighbour
list for MD. I saw your message and also a few of the replies. Unfortunately,
I deleted your user-id. If you send me your user-id, I can mail you a list
of references on parallel MD which I compiled about 3 months ago.
Cheers
Florian Mueller-Plathe (fmp@igc.ethz.ch)

From chemistry-request@ccl.net Sun Sep 15 18:18:19 1991
Date: Sun, 15 Sep 91 16:53:17 CDT
From: "Dr. Dennis Gerson" <gerson@dfwvm03.vnet.ibm.com>
To: chemistry@ccl.net
Subject: Postscript Printing on Unix Workstations
Status: R

On any Unix system that supports Display Postscript (such as the RISC
System 6000) there is a utility command called "eps" or "encapsulate" in the
display postscript subdirectory of /bin or /lpp/bin.   The help function
man-pages for eps explain the flags.  With this command one takes a
postscript file and "prints" it to the device driver for the eps printer
and creates an eps file or directly sends it to an eps printer.  This
is how we create eps output on our 6000s using Quanta, LabVision, Insight
MS-Word, Wordperfect and Framemaker (the later if we are printing the PS/2
versions on our 6000, the native Unix versions support EPS and PS files
directly).  This same system would work for the NEXTstation, HP/700s and MACs
if they were equipped with the Display Postcript screen handler (default on
the NEXTstation and IBM RISC 6000).

A second utility of interest is the "xdw" or X-windows-display postscript
screen capture program.  This utility allows one to capture a Motif window
in bit mode and save it as a display postscript file.  This is very similar
to the "image capture" function within the Framemaker desktop publishing
package.  We use these capabilities to send "screen images" to our postscript
printer and to imbed screen images into our documents.


Regards,

Dennis J. Gerson, Ph.D.
Computational Chemistry Department
IBM Technical Computing Systems
Dallas Scientific Center
email...gerson@dfwvm03.vnet.ibm.com

From jkl@ccl.net Sun Sep 15 22:11:35 1991
To: chemistry@ccl.net
Subject: Ring currents in stacked DNA bases
Date: Sun, 15 Sep 91 22:11:33 EDT
From: jkl@ccl.net
Status: R

I am redirecting to the list due to the mailer problem:

    Hello
 
   Does anyone have an idea of how to calculate the resultant magnetic
field due to ring currents of stacked DNA bases of a polynucleotide.
 
   This can be done for a single aromatic ring, but can it be done for an
assembly of stacked rings like those of DNA ? It would be useful to predict
an average shielding (NMR shielding) of nuclei present in the proximity of
the bases.
 
                                                    jean-rene ALATTIA
                                                   MONTPELLIER-FRANCE
                                               JRENE%CCIVS1@FRMOP53.BITNET
                                                      CCIPE@FRMOP53.BITNET