From chemistry-request-: at :-server.ccl.net Wed Nov 27 05:20:54 2002 Received: from anor.ics.muni.cz ([147.251.4.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gARAKri27919 for ; Wed, 27 Nov 2002 05:20:53 -0500 Received: from bilbo.chemi.muni.cz (bilbo.chemi.muni.cz [147.251.28.2]) by anor.ics.muni.cz (8.12.1/8.12.1) with ESMTP id gARAKrRF027293 for ; Wed, 27 Nov 2002 11:20:53 +0100 Received: from ncbr.chemi.muni.cz (ncbr.chemi.muni.cz [147.251.28.55]) by bilbo.chemi.muni.cz (8.9.3/8.8.5) with ESMTP id LAA15239 for ; Wed, 27 Nov 2002 11:20:53 +0100 (MET) Received: from ncbr.chemi.muni.cz (ncbr.chemi.muni.cz [147.251.28.55]) by ncbr.chemi.muni.cz (8.11.3nb1/8.10.1) with ESMTP id gARAKqJ11389 for ; Wed, 27 Nov 2002 11:20:52 +0100 (MET) Date: Wed, 27 Nov 2002 11:20:52 +0100 (MET) From: Jana Precechtelova To: "CCL.NET" Subject: CCL:g98-optimizing more variables to the same final value Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Muni-Virus-Test: Clean Dear CCL users, I want to perform a geometry optimization in which several couples of dihedral angles have the same starting value and I`d like to let these couples optimize so that both dihedral angles within each couple can have the same value at the end of the optimization. How can I achieve such a course of optimization? Best regards, Jana Precechtelova ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Jana Precechtelova (MSc. student) NMR Laboratory National Centre for Biomolecular Research (NCBR) Faculty of Science, Masaryk University Kotlarska 2, 611 37 Brno, Czech Republic email: janap-: at :-ncbr.chemi.muni.cz phone: +420-5-41129588 fax: +420-5-411 29 506 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~