autodocksuite for Debian ------------------------ AutoDock is a prime representative of the programs addressing the simulation of the docking of fairly small chemical ligands to rather big protein receptors. Earlier versions had all flexibility in the ligands while the protein was kept rather ridgid. This latest version 4 also allows for a flexibility of selected sidechains of surface residues, i.e., takes the rotamers of selected residues into account. You may find other spots where to help with the packaging of AutoDock. Please give feedback. Debian-Med community is very friendly and open towards collaborative package maintenance, just say "hello". Success stories are warmely welcomed. The upstream developers at Scripps have accompanied this package with a set of programs that are more prone to be used by the user directly. These are located in a separate package, named 'autodocktools' and have very recently also been made available via Debian. Dr Garrett Morris of the upstream developers was very supportive of this packaging. The Scripps Institute asks for registrations prior to the download of the tarball or the binaries at this URL http://autodock.scripps.edu/downloads/autodock-registration which does not affect the distribution of this package under the GPL. Nevertheless, please respect upstream's genuine interest to know about the impact that their work has on the field, which is key for writing grant applications. You may decide to register on that site albeit having this package received via Debian already. Also please consider installing the Debian package popularity-contest. This counts the installations and may thus further help upstream to further develop their software. Dr Morris kindly proofread the copyright notice and the autogrid4.1 man page. This was much appreciated and I thank him for this. Thanks for improving the AutoDock/-Grid packaging for Debian also go to David Paleino and the Debian-Med community at large. -- Steffen Moeller Mon, 15 Dec 2008 01:01:37 +0100