From owner-chemistry@ccl.net Tue Nov 25 06:48:01 2008 From: "Jean-Christophe Poully poully%a%galilee.univ-paris13.fr" To: CCL Subject: CCL: Iinduced Fit Docking with Prime and Glide Message-Id: <-38172-081125054206-21331-WqZzB7pbKs/mARKt/9zl/A]![server.ccl.net> X-Original-From: Jean-Christophe Poully Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Tue, 25 Nov 2008 11:41:44 +0100 Mime-Version: 1.0 Sent to CCL by: Jean-Christophe Poully [poully..galilee.univ-paris13.fr] Dear CCLrs, I am a newbie using the Induced Fit Docking=20 softwares from Schr=F6dinger, Prime and Glide, and=20 I am trying to dock a small ligand to Beta=20 Amyloid. The protein preparation, Glide first=20 docking and determination of residues for=20 refinement steps succeeded but unfortunately the=20 Prime active site refinement failed and I found=20 in the log file that all the jobs died because=20 the "SEQ_FILE option" was not specified. I have=20 no idea of what happened, if somebody has a clue=20 it would be really great! Thank you very much by advance... Best regards, Jean-Christophe Poully Doctorant dans l'=E9quipe AMIBES Laboratoire de Physique des Lasers Institut Galil=E9e 99, avenue JB Cl=E9ment 93430 VILLETANEUSE Bureau B002 0149403853=20