From owner-chemistry@ccl.net Mon Jan  8 11:32:01 2007
From: "Chris Martin Wood c.m.wood:_:ljmu.ac.uk" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: LOG file size generated by TINKER
Message-Id: <-33338-070108085758-15130-ZaKYCAjQnZRPW0BhTZ6iSA^server.ccl.net>
X-Original-From: "Chris Martin Wood" <c.m.wood{}ljmu.ac.uk>
Date: Mon, 8 Jan 2007 08:57:55 -0500


Sent to CCL by: "Chris Martin Wood" [c.m.wood(_)ljmu.ac.uk]
Dear Sir/Madam,

Firstly, we would like to say what an excellent package TINKER is - thanks for making it freely available.

We have used TINKER to examine the energy content of each atom in a small molecule. The data was generated by using ANALYZE, with the 'A' option. The program runs well and finishes. However, the LOG file generated by the program, and which contains the data we want, is 700 Mbytes in size. This size of file is inpossible for WORD or WORDPAD to read. The molecule is only small, and all atoms must be active. In other words, using the INACTIVE control word in a .KEY file is not an option.

We were wondering if you could possibly help us, by explaining how we can get a number of smaller LOG files, such that we can open them and access the data. We are using the XP version of TINKER.

Many thanks

Chris Wood


From owner-chemistry@ccl.net Mon Jan  8 13:53:00 2007
From: "Young Leh youngleh[#]gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: p-ToluicAcid to m-ToluicAcid isomerization
Message-Id: <-33339-070108135039-22802-w/8woSZc9t4otrb+srIBSQ++server.ccl.net>
X-Original-From: "Young  Leh" <youngleh- -gmail.com>
Date: Mon, 8 Jan 2007 13:50:35 -0500


Sent to CCL by: "Young  Leh" [youngleh%%gmail.com]
Dear CCLer,

I am working on a project on the reaction of p-Toluic Acid to m- isomerization reaction.  Could somebody please suggest if it is an elementary reaction?  I tried to find the TS but seems not working quite right.

Thank you and have happy new year.

Young Leh