From chemistry-request |-at-| server.ccl.net Mon Jul 30 11:07:05 2001 Received: from schrodinger.com (root- at -[192.156.98.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6UF74512872 for ; Mon, 30 Jul 2001 11:07:04 -0400 Received: from tandoori.schrodinger.com (root -x- at -x- tandoori.schrodinger.com [216.216.237.99]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id IAA08555; Mon, 30 Jul 2001 08:07:02 -0700 Received: from CERISE (cerise.schrodinger.com [216.216.237.116]) by tandoori.schrodinger.com (8.8.5/8.8.5) with SMTP id LAA14758; Mon, 30 Jul 2001 11:05:19 -0400 From: "Hege S. Beard" To: "'Andrea Bernini'" , "'Computational Chemistry list'" Subject: RE: seeking for software... Date: Mon, 30 Jul 2001 11:09:20 -0400 Message-ID: <001a01c11909$9cbbd4c0$74edd8d8(+ at +)CERISE> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2911.0) In-Reply-To: <3B654CD1.F9AC00CA $#at#$ neriserv.chim.unisi.it> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Hi Andrea, MacroModel (www.schrodinger.com) has a 2-angle dihedral drive feature that will do this. Regards, Hege -------------------------------------------- Hege S. Beard, Ph.D. Schrodinger, Inc. 8th Floor, Tower 45 hege {*at*} schrodinger.com 120 West 45th Street P: 646-366-9555 X101 New York, NY 10036 F: 646-366-9550 USA -------------------------------------------- > -----Original Message----- > From: Computational Chemistry List > [mailto:chemistry-request "-at-" ccl.net]On > Behalf Of Andrea Bernini > Sent: Monday, July 30, 2001 8:02 AM > To: Computational Chemistry list > Subject: CCL:seeking for software... > > > Dear CClers, > I have a small molecule with two rotatable bonds, and I > want calculate > the energy for every combination of the two angles rotation values (in > step of, say, 10°). Is anyone aware of software (free would be better) > capable of computing this? > > Thanks in advance, Andrea. > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY ^%at%^ ccl.net -- To Everybody | > CHEMISTRY-REQUEST #at# ccl.net -- To Admins > MAILSERV-!at!-ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH -x- at -x- ccl.net -- archive search | Gopher: > gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | > Jan: jkl-: at :-ccl.net > > > > > >