From chemistry-request@server.ccl.net Mon Jul 30 08:01:06 2001 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6UC15508477 for ; Mon, 30 Jul 2001 08:01:05 -0400 Received: from CONVERSION-DAEMON.unisi.it by unisi.it (PMDF V6.0-24 #43309) id <01K6JM4M11A8001E40@unisi.it> for chemistry@www.ccl.net; Mon, 30 Jul 2001 14:01:03 +0100 (MET) Received: from neriserv.chim.unisi.it (sysbiotech.bio-mol.unisi.it [192.167.124.8]) by unisi.it (PMDF V6.0-24 #43309) with ESMTPA id <01K6JM4L2222001DZD@unisi.it> for chemistry@www.ccl.net; Mon, 30 Jul 2001 14:00:56 +0100 (MET) Date: Mon, 30 Jul 2001 14:02:25 +0200 From: Andrea Bernini Subject: seeking for software... To: Computational Chemistry list Message-id: <3B654CD1.F9AC00CA@neriserv.chim.unisi.it> Organization: Dipartimento Biologia Molecolare - Siena MIME-version: 1.0 X-Mailer: Mozilla 4.51 [it] (WinNT; I) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en, it 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. From chemistry-request@server.ccl.net Mon Jul 30 14:40:27 2001 Received: from web12908.mail.yahoo.com ([216.136.174.75]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f6UIeR517885 for ; Mon, 30 Jul 2001 14:40:27 -0400 Message-ID: <20010730184027.61244.qmail@web12908.mail.yahoo.com> Received: from [143.132.231.94] by web12908.mail.yahoo.com; Mon, 30 Jul 2001 11:40:27 PDT Date: Mon, 30 Jul 2001 11:40:27 -0700 (PDT) From: giju Kalathingal Subject: Occupancy Specification To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers: Is there any program which enforces MO occupancy, especially, fractional occupancy in the input? Thanks. Giju Kalathingal __________________________________________________ Do You Yahoo!? Make international calls for as low as $.04/minute with Yahoo! Messenger http://phonecard.yahoo.com/ From chemistry-request@server.ccl.net Mon Jul 30 11:07:05 2001 Received: from schrodinger.com (root@[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@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@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@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@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@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@ccl.net -- To Everybody | > CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: > gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | > Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Mon Jul 30 20:40:17 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6V0eG525848 for ; Mon, 30 Jul 2001 20:40:16 -0400 Received: from ultra.chem.ucsb.edu (ultra.chem.ucsb.edu [128.111.114.119]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id UAA18113 for ; Mon, 30 Jul 2001 20:40:15 -0400 (EDT) Received: from localhost (devleena@localhost) by ultra.chem.ucsb.edu (8.9.3+Sun/8.9.1) with ESMTP id RAA16349 for ; Mon, 30 Jul 2001 17:40:11 -0700 (PDT) Date: Mon, 30 Jul 2001 17:40:10 -0700 (PDT) From: Devleena Mazumder To: chemistry@ccl.net Subject: Ca-parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Ccl'ers, I am new to the field of molecular dynamics. I was wondering whether anyone can help me regarding the calcium parameters. I wanted to know whether the ca-parameters(Roux et at) that are used by CHARMM, are dependent on the coordination number of the calcium in the enzyme, ie. whther the same parameters can be used for 6 or 7 or 8 coordination of Calcium or it has to be changed with the coordination number of Ca and how? Thanks, Devleena From chemistry-request@server.ccl.net Mon Jul 30 15:58:52 2001 Received: from hotmail.com ([64.4.9.121]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6UJwp521120 for ; Mon, 30 Jul 2001 15:58:51 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 30 Jul 2001 12:58:46 -0700 Received: from 63.50.230.31 by lw9fd.law9.hotmail.msn.com with HTTP; Mon, 30 Jul 2001 19:58:46 GMT X-Originating-IP: [63.50.230.31] From: "Fernando De La Vega" To: chemistry@ccl.net Date: Mon, 30 Jul 2001 12:58:46 -0700 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 30 Jul 2001 19:58:46.0373 (UTC) FILETIME=[0AD2C950:01C11932] Dear CCL, I would like to know your impression about the Computational Chemistry Program Jaguar. In particular comments with regard to performance, accuracy, geometry optimization results, and how it compares to Gaussian98 would be very useful. I will summarize the answers. Thanks. Fernando De La Vega _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com/intl.asp