Subject: TINKER and Force Field Explorer 4.2 are Available

From: Jay Ponder <ponder/at/dasher.wustl.edu>
Date: Thu, 22 Jul 2004 12:10:02 -0500

Dear Computational Chemistry List,

A new release of the TINKER Molecular Modeling Package, version 4.2,
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.
We encourage all current TINKER users to upgrade to the new version.

TINKER 4.2 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), Liam
Dang's polarizable potentials 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.

Included with TINKER 4.2 are new and updated force field parameter
sets. In particular, this version contains the first public release
of the full AMOEBA polarizable atomic multipole protein force field
(AMOEBAPRO). Several additional AMOEBA parameters for small molecules
are also available, and others will be added shortly.

In addition, release of TINKER version 4.2 coincides with an updated
version of the Force Field Explorer (FFE) visualization program and
GUI for the TINKER package. This new FFE contains major improvements
over previous releases in stability, speed, features, and integration
with TINKER. FFE is currently supported on the Linux, Windows and
Mac OSX 10.3 platforms.

Also new with TINKER 4.2 are downloadable self-extracting installation
packages that install ready-to-use TINKER and FFE versions on Linux,
Windows or Mac OSX 10.3 systems.

As before, TINKER and Force Field Explorer are available with full
source code, a User's Guide, and several examples and molecule files.
Directions are supplied for building the package on most commonly
used CPU/OS combinations. Prebuilt command line executables limited
to a maximum of 10000 atoms are also provided.

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/at/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, Campus Box 8231          Fax:    (314) 362-7183
Washington University Medical School
660 South Euclid Avenue                Email:  ponder/at/dasher.wustl.edu
St. Louis, Missouri 63110  USA         WWW:    http://dasher.wustl.edu/