From chemistry-request@ccl.net Wed Sep  4 08:36:59 1991
Date: Wed, 4 Sep 1991 07:25 CDT
From: 6031SCHRADER@vmsf.csd.mu.edu
Subject: Excitation of H2 by e- scattering
To: chemistry@ccl.net
Status: R


Help!  Can anyone tell me what the cross section for excitation of H2 to its
B state by electron scattering is?  Or give me some hints on where to look for
this information?

David Schrader
Chemistry Dept.
Marquette University
Milwaukee, WI
USA


From jkl@ccl.net Wed Sep  4 10:06:22 1991
Date: Wed, 4 Sep 91 10:06:18 -0400
From: jkl@ccl.net
To: chemistry@ccl.net
Subject: MD Trajectories
Status: R

I am forwarding the message to the list:
---------- Begin Forwarded Message ----------
>From ravishan@swan.wesleyan.edu Wed Sep  4 09:21:53 1991
Date: Wed, 4 Sep 91 09:23:07 EDT
From: G. Ravishanker <ravishan@swan.wesleyan.edu>
To: chemistry-request@ccl.net
Subject: MD Trajectories

Hi

We do a lot of MD simulations using any one of the widely available
packages. The simulations are performed on various models of DNA and
proteins in vacuum or in water. We save 40 structures (of the solute and
the waters if there are any waters) per picosecond. Most of our analysis
is done on structures extracted at every .5 psec.

There is some arbitrariness attached to saving 40 structures/ps, I think.
It is getting to a point where our disks are always filled, because the
trajectory files are getting to be just too large. I would like to hear
>from other practitioners in the field, how many structures they save, if
there is any magic number that one has come up with and any rationale
behind it. 

Thank you very much.

Ravi
----------- End Forwarded Message -----------


From chemistry-request@ccl.net Wed Sep  4 22:04:26 1991
Date: Wed, 4 Sep 1991 21:58 EDT
From: EWING@JCVAXA.JCU.EDU
Subject: Molecular Modeling Software
To: chemistry@ccl.net
Status: R

I'm looking for molecular modeling software for the DECstation (running 
ULTRIX) or the PC.  Specifically:

1. I understand that MACROMODEL isn't distributed by Prof. Still for the
DECstation.  Does anyone know of a DECstation version?

2. How do I get a copy of PCMODEL? 

3. Who do I contact about getting SYBYL?

Thanks!

---------------------------------------------------------------------------

David W. Ewing                 Internet: ewing@jcvaxa.jcu.edu
Department of Chemistry        Bitnet: ewing@jcuvax
John Carroll University        Voice: (216) 397-4742 or 397-4241
Cleveland, OH  44118  USA      Fax: (216) 397-4256