Subject: New contact information for the MMFF-related postings

From: "Halgren, Thomas" <[email-masked]>
Date: Sun, 23 May 1999 16:26:57 -0400

Dear CCL-ers,

As of June 1 I am moving to Schrodinger, Inc. as Chief Technical Officer.
It's an opportunity that I think will be intellectually and scientifically
challenging, and is something I am very much looking forward to.  I'll be
doing lots of neat stuff -- hopefully, enough of it, and with enough
efficiency, given that Schrodinger is still a start-up company.   

Because of this move, Simon Kearsley of Merck will take over as contact
person for the MMFF94 and MMFF94s suites that Jan Labanowski has posted for
us on the CCL archives.  I will remain as contact person for the
ff_evaluation_suite, but with a new address and phone numbers, i.e.,

			Schrodinger, Inc.
			1 Exchange Place, Suite 604
			Jersey City, NJ 07302

			201-433-2014
			201-433-2065 (fax)

My new E-mail address is: [email-masked].

I have just sent Jan revised index.html pages for these three suites that
contain either Simon's contact information or my new contact information;
hopefully, he will post these new index pages in due course (all are labeled
"Revised June 1999").  

For the MMFF94 suite, I have also included a small amount of  auxiliary data
in a so-named new section.  That's because one of the independent
implementers of MMFF94 wasn't sure he and I were using the same values for
covalent atomic radii, which I referenced but did not list explicitly in the
MMFF papers; at his request, I have also explicitly specified the
electronegativities I am using.

					- Tom Halgren

---

From: [email-masked]
Date: Sun, 23 May 1999 17:33:12 +0100

Halgren, Thomas wrote:
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Tom,

Congrats!  They are a great bunch of people.  While at Kodak I quit
using G94 in favor of PSGVB.  I also did a lot of alpha and beta testing
for them.

Regards,

John McKelvey
McKelvey Computational Chemistry
[email-masked]