From owner-chemistry@ccl.net Mon Sep  8 20:35:59 2003
Return-Path: <owner-chemistry@ccl.net>
Date: Mon, 08 Sep 2003 20:10:39 -0500
From: Jay Ponder <ponder@dasher.wustl.edu>
X-Reply-To: ponder@dasher.wustl.edu
Organization: Washington University, Biochemistry
To: chemistry@ccl.net
Subject: CCL:TINKER 4.1 and Force Field Explorer 1.1 are Available
Content-Type: text/plain; charset=us-ascii; format=flowed
Sender: "Computational Chemistry List" <chemistry-request@ccl.net>
Errors-To: chemistry-request@ccl.net

Dear Computational Chemistry List,

A new release of the TINKER Molecular Modeling Package, version 4.1,
is available from the Ponder Lab web site at http://dasher.wustl.edu/
or via anonymous ftp from dasher.wustl.edu in the /pub/tinker area.

TINKER 4.1 is a modular, general package for molecular mechanics and
dynamics with some special features, facilities and parameter sets for
biopolymers. It currently supports several force fields, including
Amber (ff94, ff96, ff98 and ff99), CHARMM (19 and 27), Allinger MM
(MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA and OPLS-AA/L) and
our own AMOEBA polarizable atomic multipole force field. The software
contains many advanced algorithms for energy minimization, molecular
dynamics, distance geometry and global search, including some methods
that are not readily available elsewhere. Changes from TINKER 4.0
include some new force field parameter sets, improvements to rigid
body dynamics, a Nose-Hoover thermostat, and numerous minor additions
and bug fixes.

In addition, release of TINKER version 4.1 coincides with a new
version 1.1 of the Force Field Explorer visualization program and
GUI for the TINKER package. This new version of FFE contains major
improvements over the initial 1.0 release: (1) the communication
between TINKER and FFE is now via Java sockets, leading to much
greater stability, (2) tighter integration with the TINKER programs,
(3) improved video performance and speed, (4) many added features
and improvements to the easy-of-use of the interface.

TINKER and Force Field Explorer are distributed with full source
code, a User's Guide, and several examples and test molecule files.
Directions are supplied for building the package on most commonly
used CPU/OS combinations. Prebuilt executables limited to a maximum
of 10000 atoms are also provided for Linux, Windows and Mac OS X.
The Linux and Windows executables are fully GUI-capable.

Please see the web site above for further information. We ask those
who make significant use of TINKER to complete, sign, and return by
regular mail the license form available on our web site. We keep all
the returned forms and use them to help justify further development
of the package.

Comments, questions and suggestions for improvements should be sent
to ponder@dasher.wustl.edu. We are particularly eager to get feedback
from people who are considering using TINKER and Force Field Explorer
in an instructional setting.

                         Best wishes, Jay Ponder

-- 
Jay W. Ponder                          Phone:  (314) 362-4195
Biochemistry, Box 8231                 Fax:    (314) 362-7183
Washington University Medical School
660 South Euclid Avenue                Email:  ponder@dasher.wustl.edu
St. Louis, Missouri 63110  USA         WWW:    http://dasher.wustl.edu/
