To: chemistry@ccl.net 
Subject: CCL:TINKER 3.8 is Now Available 
From: Jay Ponder <ponder@dasher.wustl.edu> 
Date: Fri, 27 Oct 2000 11:45:20 -0500 
Organization: Biochemistry, Washington University Medical School 
Sender: "Computational Chemistry List" <chemistry-request@ccl.net> 

Dear CCL,

A new release of the TINKER Molecular Modeling Package, version
3.8 dated October 2000, is available from the TINKER web site at
http://dasher.wustl.edu/tinker/ or via anonymous ftp download
from dasher.wustl.edu in the /pub/tinker area.

TINKER is a modular, general package for molecular mechanics and
dynamics with some special facilities and parameter sets for
biopolymers. It supports several common force fields, including
AMBER, CHARMM, MM2, MM3, OPLS-AA, OPLS-UA, and our own TINKER
polarizable atomic multipole force field. The package contains
advanced algorithms for energy minimization, distance geometry
and global search that are not readily available elsewhere.

TINKER version 3.8 contains the following new features and updates
from version 3.7: (1) replacement of previous conjugate gradient
minimizer with a more efficient L-BFGS algorithm, (2) updated
parameter sets for several distributed 3rd-party force fields,
(3) a new nucleic acid building module for generating DNA or RNA
structures from sequence, (4) "final" parameters for the TINKER
polarizable atomic multipole water model, (5) faster and more
flexible GB/SA continuum solvation models including several
literature variants, (6) Ewald summation for polarizable multipole
electrostatics, (7) new programs to compute radial distribution
functions, diffusion constants and power spectra from MD simulations.

TINKER is 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 Macintosh.

Please see the web site above for further information. Comments,
questions and suggestions for future improvements can be sent to
ponder@dasher.wustl.edu.

                             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/
