From owner-nwchem-users Sun Feb 3 11:38:10 2002 Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.8.8+Sun/8.8.5) id LAA06719 for nwchem-users-outgoing; Sun, 3 Feb 2002 11:34:56 -0800 (PST) Date: Sun, 03 Feb 2002 22:24:56 +0100 From: Elmar Linnemann Subject: Question about .frg and .sgm files To: nwchem-users@emsl.pnl.gov Message-id: <3C5DAAA7.D65912C1@oc30.uni-paderborn.de> Organization: UNI-GH-Paderborn MIME-version: 1.0 X-Mailer: Mozilla 4.77C-SGI [en] (X11; I; IRIX 6.5 IP22) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello, I have two questions concerning the .frg and .sgm files in nwchem 1. I want to create new files for an Enzyme Inhibitor. How can I obain the Charge Group and the Polarisation Group of the Inhibitor Atoms? Has anyone a generall howto for creating new frg. and .seg files? I`m working with the Ecce tool for writing these files. 2. In the file Format section of the nwchem Manual, Table 30.2 segment file format, table 2 of 6, is written under II-1-11 Environment type 4 for atoms in aromatic rings. In the segment files for TYR for example stands in this row a 1 for the aromatic carbons. Because the Inhibitors I want to use have also aromatic Rings, I need to know in which cases the environment type has to set to 4 or 1. Another question: Exists an file-format description of the amber99.par file which is implemented in nwchem. Thanks Elmar Elmar Linnemann University of Paderborn Dept. of Org. Chem. Warburger Str. 100 33098 Paderborn Germany