1Subject: CCL:TINKER and Force Field Explorer 4.2 are Available
2From: Jay Ponder <ponder@dasher.wustl.edu>
3Date: Thu, 22 Jul 2004 12:10:02 -0500
4To: chemistry@ccl.net
5
6Dear Computational Chemistry List,
7
8A new release of the TINKER Molecular Modeling Package, version 4.2,
9is available from the Ponder Lab web site at http://dasher.wustl.edu/
10or via anonymous ftp from dasher.wustl.edu in the /pub/tinker area.
11We encourage all current TINKER users to upgrade to the new version.
12
13TINKER 4.2 is a modular, general package for molecular mechanics and
14dynamics with some special features, facilities and parameter sets for
15biopolymers. It currently supports several force fields, including
16Amber (ff94, ff96, ff98 and ff99), CHARMM (19 and 27), Allinger MM
17(MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA and OPLS-AA/L), Liam
18Dang's polarizable potentials and our own AMOEBA polarizable atomic
19multipole force field. The software contains many advanced algorithms
20for energy minimization, molecular dynamics, distance geometry and
21global search, including some methods that are not readily available
22elsewhere.
23
24Included with TINKER 4.2 are new and updated force field parameter
25sets. In particular, this version contains the first public release
26of the full AMOEBA polarizable atomic multipole protein force field
27(AMOEBAPRO). Several additional AMOEBA parameters for small molecules
28are also available, and others will be added shortly.
29
30In addition, release of TINKER version 4.2 coincides with an updated
31version of the Force Field Explorer (FFE) visualization program and
32GUI for the TINKER package. This new FFE contains major improvements
33over previous releases in stability, speed, features, and integration
34with TINKER. FFE is currently supported on the Linux, Windows and
35Mac OSX 10.3 platforms.
36
37Also new with TINKER 4.2 are downloadable self-extracting installation
38packages that install ready-to-use TINKER and FFE versions on Linux,
39Windows or Mac OSX 10.3 systems.
40
41As before, TINKER and Force Field Explorer are available with full
42source code, a User's Guide, and several examples and molecule files.
43Directions are supplied for building the package on most commonly
44used CPU/OS combinations. Prebuilt command line executables limited
45to a maximum of 10000 atoms are also provided.
46
47Please see the web site above for further information. We ask those
48who make significant use of TINKER to complete, sign, and return by
49regular mail the license form available on our web site. We keep all
50the returned forms and use them to help justify further development
51of the package.
52
53Comments, questions and suggestions for improvements should be sent
54to ponder@dasher.wustl.edu. We are particularly eager to get feedback
55from people who are considering using TINKER and Force Field Explorer
56in an instructional setting.
57
58                       Best wishes, Jay Ponder
59
60--
61Jay W. Ponder                          Phone:  (314) 362-4195
62Biochemistry, Campus Box 8231          Fax:    (314) 362-7183
63Washington University Medical School
64660 South Euclid Avenue                Email:  ponder@dasher.wustl.edu
65St. Louis, Missouri 63110  USA         WWW:    http://dasher.wustl.edu/
66