From chemistry-request "-at-" ccl.net Mon Aug 25 14:45:51 2003 Received: from kafka.net.nih.gov (kafka.net.nih.gov [165.112.130.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h7PIjoYj001039 for ; Mon, 25 Aug 2003 14:45:50 -0400 Received: from pollux.cber.nih.gov (pollux.cber.nih.gov [128.231.52.5]) by kafka.net.nih.gov (8.12.9/8.12.9) with ESMTP id h7PIjlx9014390 for ; Mon, 25 Aug 2003 14:45:47 -0400 (EDT) Date: Mon, 25 Aug 2003 14:04:15 -0400 From: Rick Venable To: chemistry^at^ccl.net Subject: CCL: using MMFF in CHARMM In-Reply-To: Message-ID: References: ReplyTo: Rick_Venable^at^nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm having some problems using MMFF (Merck Molecular Force Field) in CHARMM, when trying to import a PDB file with multiple molecules. Using GENERATE more than once doesn't seem to work, and if I try to read everything at once the C-term patching of the protein gets screwed up. I'd appreciate suggestions from anyone with experience using MMFF (or CFF, for that matter) for an enzyme with a drug in the active site. Regards, =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable^at^nih.gov ALT email: rvenable^at^speakeasy.org ------------------------------------- "Don't blame me, I voted for Kang." Homer =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=