To: chemistry@infomeister.osc.edu 
Subject: CCL:TINKER Version 3.2 is Available 
From: <ponder@dasher.wustl.edu> 
Date: Tue, 26 Nov 96 14:09:07 -0600 
Cc: ponder@dasher.wustl.edu 
Reply-To: ponder@dasher.wustl.edu 
Sender: Computational Chemistry List <chemistry-request@infomeister.osc.edu> 

Dear CCL Members,

    We want to announce, for the first time to the "general public", the
availability of our TINKER program package for molecular mechanics and
dynamics. A brief description is given below, and further information is
available from the TINKER web site at http://dasher.wustl.edu/tinker/.

The TINKER molecular modeling software is a complete package for molecular
mechanics and dynamics of molecules, especially polypeptides. TINKER has the
ability to use any of several common parameter sets, such as AMBER/OPLS,
CHARMM22, MM2, MM3, AMBER-95, ENCAD, MMFF-94, MM4 (last 3 in progress) and
our own TINKER set. It also implements a variety of novel algorithms such as:
a new distance geometry metrization method that is much faster than standard
algorithms, Elber's reaction path methods, modified versions of Scheraga's
Straub's global optimization via potential smoothing, multipole expansion
Macromodel GB/SA solvation, our own truncated Newton (TNCG) local optimizer,
surface areas and volumes with derivatives, a simple free energy perturbation
facility, normal mode analysis, minimization in torsional space, a new
spherical energy cutoff method, reaction field treatment of long range
electrostatics, and much more....

The distribution version of TINKER, with full source code, is made available
free of charge to anyone who wants it. The distributed code is written in a
clean, simple subset of Fortran77. A working f2c translated version in C is
also provided. We do not and will not provide binaries, as it is expected
that users will build the package on their local machines. The basic package
has been used by the Ponder lab and others at Washington University since
about 1991 and should be fairly robust. All we ask is that you notify us of
any bugs, features you would like added, or major code extensions that you
add youself. If you make significant use of the package, please return the
enclosed license form.

Comments are welcome and should be sent via email to ponder@comet.wustl.edu.

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