From owner-chemistry@ccl.net Fri Mar 31 11:56:00 2006
From: "Robert Hinde rhinde..utk.edu" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: multipole moment units in Gaussian 03
Message-Id: <-31372-060331114726-26179-aZ988CprVquyQHW7TdE9KQ|*|server.ccl.net>
X-Original-From: "Robert  Hinde" <rhinde!=!utk.edu>
Date: Fri, 31 Mar 2006 11:47:24 -0500


Sent to CCL by: "Robert  Hinde" [rhinde---utk.edu]
I am using Gaussian 03 Revision B.05 to compute molecular quadrupole moments.  It appears to me 
that the traceless quadrupole moments reported by Gaussian are in atomic units, although the units 
given in the output are said to be Debye-Angstroms.  Does anyone know which units Gaussian 03 is 
using here?

This raises the question about the higher order moments as well; are they in atomic units or Debye-
Angstroms^n?

Thanks for any help you can provide.

Robert Hinde
Univ. of Tennessee

rhinde^-^utk.edu


From owner-chemistry@ccl.net Fri Mar 31 13:56:01 2006
From: "Mikhail Ladanov mladanov:mail.usf.edu" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: XYZ to PDB translation
Message-Id: <-31373-060331135243-1679-j7gRUgTkyPpJtYUI/M/DWw~~server.ccl.net>
X-Original-From: "Mikhail  Ladanov" <mladanov+*+mail.usf.edu>
Date: Fri, 31 Mar 2006 13:52:41 -0500


Sent to CCL by: "Mikhail  Ladanov" [mladanov/./mail.usf.edu]
I work with MD simulations of system with very big number of atoms.
Im trying to translate my XYZ file into PDB using OpenBabel 2.0
As soon as I have a file of size about 15-20 Mb, Babel results with segmentation fault.
I have therefore 2 questions:
1. Is there any way to make OpenBabel work with big files without any errors?
2. Is there any other utility I could translate XYZ to PDB with?