1Date: Wed, 02 Apr 2003 17:06:07 -0600 2From: Jay Ponder <ponder@dasher.wustl.edu> 3Organization: Biochemistry, Washington University Medical School 4To: chemistry@ccl.net 5Subject: CCL:TINKER 4.0 and Force Field Explorer are Available 6Sender: "Computational Chemistry List" <chemistry-request@ccl.net> 7 8Dear Computational Chemistry List, 9 10A major, new release of the TINKER Molecular Modeling Package, 11version 4.0 dated February 2003, is available from the Ponder 12Lab web site at http://dasher.wustl.edu/ or via anonymous ftp 13download from dasher.wustl.edu in the /pub/tinker area. 14 15TINKER is a modular, general package for molecular mechanics and 16dynamics with some special facilities and parameter sets for 17biopolymers. It currently supports several force fields, including 18AMBER94, AMBER96, CHARMM19, CHARMM27, MM2, MM3, OPLS-UA, OPLS-AA 19and our own AMOEBA polarizable atomic multipole force field. The 20software contains many advanced algorithms for energy minimization, 21molecular dynamics, distance geometry and global search, including 22some methods that are not readily available elsewhere. 23 24In addition, TINKER version 4.0 comes with a new Java GUI which 25is named Force Field Explorer. This initial public release of the 26GUI requires Java 1.4 or later and the Java3D extensions. It has 27been tested on Linux and Windows, and should run correctly on any 28platform that supports recent Java versions and Java3D. Mac OS X 29does not currently support Java3D, and hence will not run the GUI. 30Force Field Explorer is tightly integrated with the TINKER code 31via a socket mechanism, and can be used to setup, launch, control 32and visualize TINKER calculations and results. 33 34TINKER and Force Field Explorer are distributed with full source 35code, a User's Guide, and several examples and test molecule files. 36Directions are supplied for building the package on most commonly 37used CPU/OS combinations. Prebuilt executables limited to a maximum 38of 10000 atoms are also provided for Linux, Windows and Mac OS X. 39 40Please see the web site above for further information. We ask those 41who make significant use of TINKER to complete, sign, and return by 42regular mail the license form available on our web site. We keep all 43the returned forms and use them to help justify further development 44of the package. Comments, questions and suggestions for future 45improvements should be sent to tinker@dasher.wustl.edu. 46 47 Best wishes, Jay Ponder 48 49-- 50Jay W. Ponder Phone: (314) 362-4195 51Biochemistry, Box 8231 Fax: (314) 362-7183 52Washington University Medical School 53660 South Euclid Avenue Email: ponder@dasher.wustl.edu 54St. Louis, Missouri 63110 USA WWW: http://dasher.wustl.edu/ 55