From owner-chemistry@ccl.net Wed May 31 13:32:01 2006 From: "Eric Hu list.eric^gmail.com" To: CCL Subject: CCL: freeze internal coordinates in G03 Message-Id: <-31874-060531132933-22940-rFdwrv37CCmUMecNbYd9AQ^_^server.ccl.net> X-Original-From: "Eric Hu" Content-Type: multipart/alternative; boundary="----=_Part_15212_9871662.1149096565091" Date: Wed, 31 May 2006 10:29:25 -0700 MIME-Version: 1.0 Sent to CCL by: "Eric Hu" [list.eric]|[gmail.com] ------=_Part_15212_9871662.1149096565091 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, I want to freeze two monomers in a dimer structure during a geometry optimization. ModRedundant provides several ways to freeze bond length, angle and dihedral angles. Since I want to freeze any internal geometry optimization within the monomer and am only interested in their relative orientation in the dimer, I wonder if there are more concise ways to deal with this besides using B ** F, A***F and D***F for every atom. Thanks. Eric ------=_Part_15212_9871662.1149096565091 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hi, I want to freeze two monomers in a dimer structure during a geometry optimization. ModRedundant provides several ways to freeze bond length, angle and dihedral angles. Since I want to freeze any internal geometry optimization within the monomer and am only interested in their relative orientation in the dimer, I wonder if there are more concise ways to deal with this besides using B ** F, A***F and D***F for every atom. Thanks.

Eric
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