From chemistry-request#* at *#server.ccl.net Wed Aug 9 03:09:48 2000 Received: from balder.nilu.no (balder.nilu.no [128.39.104.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA02988 for ; Wed, 9 Aug 2000 03:09:47 -0400 Received: from afrodite.no. (afrodite.nilu.no) by balder.nilu.no (Sun Internet Mail Server sims.3.5.2000.01.05.12.18.p9) with ESMTP id <0FZ000J9EJW2TG {*at*} balder.nilu.no> for chemistry {*at*} ccl.net; Wed, 9 Aug 2000 09:09:39 +0200 (MET DST) Received: from eshpc (eshpc.nilu.no. [128.39.66.15]) by afrodite.no. (8.9.1b+Sun/8.9.1) with SMTP id JAA11352 for ; Wed, 09 Aug 2000 09:09:34 +0200 (MET DST) Date: Wed, 09 Aug 2000 09:09:28 +0200 From: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Subject: Autodock: Atomic charges in protein pdbq format To: CCL Reply-to: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Message-id: <003901c001d0$c24067c0$0f422780 # - at - # nilu.no> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 5.00.2314.1300 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 X-Priority: 3 Autodock users, As new users in Autodock we are looking for alternatives to the software package Sybyl to add polar H and Kollman united-atom partial atomic charges (columns 71-76 in pdbq format). Does any of you use the program 'prepare' (incl. 'protonate', 'q-kollua') to do this ? Thanks in advance, ######################################### Eldbjørg S. Heimstad NILU Norwegian Institute for Air Research The Polar Environmental Centre N-9296 Tromsø, Norway Tel. +47-77 75 03 75 Fax. +47-77 75 03 76 E-mail: Eldbjorg.Sofie.Heimstad {*at*} nilu.no Web: http://www.nilu.no #########################################