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