From owner-chemistry@ccl.net Mon Mar 17 15:28:01 2008
From: "Manish Sud msud()sdsc.edu" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: Mass spectrometry prediction tools for lipids
Message-Id: <-36516-080317152555-25124-IODrV15LJNXEhZ9yv+qDFQ]_[server.ccl.net>
X-Original-From: "Manish  Sud" <msud(a)sdsc.edu>
Date: Mon, 17 Mar 2008 15:25:51 -0400


Sent to CCL by: "Manish  Sud" [msud]-[sdsc.edu]
On behalf of the LIPID Metabolites And Pathways Strategy (LIPID MAPS) consortium, we would like to announce the availability of number of new on-line Mass Spectrometry (MS) prediction tools for analysis of data corresponding to following lipid categories:

o Fatty acids
o Glycerolipids
o Glycerophospholipids (including Cardiolipins)
o Sphingolipids
o Sterols (Cholesterol esters)

Using specified peak lists of precursor ions and other control parameters, on-line MS tools generate a table of predicted molecular species with links to structures.

Additionally, LipidMapsTools package containing command line scripts to generate structures for various lipid categories has also been updated.

Please visit www.lipidmaps.org/tools for further details.

Eoin Fahy and Manish Sud


From owner-chemistry@ccl.net Mon Mar 17 23:42:00 2008
From: "Agalya Govindasamy agalya81]![gmail.com" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL:G: Parallelization efficiency of Gaussian03
Message-Id: <-36517-080317234007-11596-r3N8xY+WhBaSqYr2G4wOxw__server.ccl.net>
X-Original-From: "Agalya  Govindasamy" <agalya81]![gmail.com>
Date: Mon, 17 Mar 2008 23:40:04 -0400


Sent to CCL by: "Agalya  Govindasamy" [agalya81|,|gmail.com]
Hello CCL members,
 
I have a query regarding the parallelization efficiency of Gaussian03 compared to other software packages such as VASP, MOLPRO, and NWChem. I would like to know which of these software have good efficiency in parallel processing, particularly I would appreciate if anyone could give me information on how well gaussian03 runs in parallel processors. I know that Gaussian03 has its own parallelizing package, Linda. But I would like to learn more about the parallelization efficiency of gaussian03.
 
Thanking you in advance,
 
Agalya