Subject: TINKER Version 3.2 is Available

From: <[email-masked]>
Date: Tue, 26 Nov 96 14:09:07 -0600

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 [email-masked].

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