From owner-chemistry@ccl.net Mon Mar 20 08:44:00 2006 From: "Irena Efremenko irena.efremenko_+_weizmann.ac.il" To: CCL Subject: CCL:G: modredundant with molecular mechanics Message-Id: <-31242-060320084222-12089-Dnz12I81SPgCT0Ucq1T6JQ^^server.ccl.net> X-Original-From: Irena Efremenko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 20 Mar 2006 15:02:25 +0200 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko/./weizmann.ac.il] Dear CCLers, Does somebody here know how to force Gaussian03 to read modredundant section in molecular mechanics optimization. I want to perform relaxed PES scan for large (~600 atoms) system in redundant coordinates. Thanks in advance, Irena Efremenko -- ****** Dr. Irena Efremenko Dept. of Organic Chemistry Weizmann Institute of Science 76100 Rehovot, Israel Phone: +972 8 9343680 FAX: +972 8 9344142 Email: irena.efremenko|,|weizmann.ac.il ******