From chemistry-request@ccl.net Tue Mar 15 19:54:54 2005 Received: from mercury.ccmr.cornell.edu (mercury.ccmr.cornell.edu [128.84.231.97]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2G0slRc023051 for ; Tue, 15 Mar 2005 19:54:47 -0500 Received: from fili.ccmr.cornell.edu (fili.ccmr.cornell.edu [128.84.241.145]) by mercury.ccmr.cornell.edu (8.13.1/8.12.10) with ESMTP id j2FNud9N023859 for ; Tue, 15 Mar 2005 18:56:40 -0500 Received: from fili.ccmr.cornell.edu (localhost.localdomain [127.0.0.1]) by fili.ccmr.cornell.edu (8.13.1/8.13.1) with ESMTP id j2FNudAR031141 for ; Tue, 15 Mar 2005 18:56:39 -0500 Received: from localhost (cc236@localhost) by fili.ccmr.cornell.edu (8.13.1/8.13.1/Submit) with ESMTP id j2FNudoJ031138 for ; Tue, 15 Mar 2005 18:56:39 -0500 Date: Tue, 15 Mar 2005 18:56:39 -0500 (EST) From: Connie Chang To: chemistry ~~ ccl.net Subject: Getting hessian out of Gaussian jobs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: clamd / ClamAV version 0.75.1, clamav-milter version 0.75c on localhost X-Virus-Status: Clean X-Spam-Status: No, score=0.5 required=5.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi CCL list, I was hoping someone could help me. My freq job crashed before outputting the hessian at the end (the string of numbers that form the lower triagonal matrix between the characters "NImag" and "\\"). Does Gaussian have the hessian information elsewhere in the log file? The frequencies are there along with the force constants, but these force constants are given only to two significant figures. I need more than that. Is the hessian stored in the checkpoint file and if so, is there a way to extract this information to human readable format? Thanks in advance, Connie Chang From chemistry-request@ccl.net Tue Mar 15 20:27:18 2005 Received: from mail.iinet.net.au (mail-04.iinet.net.au [203.59.3.36]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j2G1RCbm025661 for ; Tue, 15 Mar 2005 20:27:13 -0500 Received: (qmail 8312 invoked from network); 16 Mar 2005 00:24:37 -0000 Received: from unknown (HELO octa4.net.au) (203.206.82.140) by mail.iinet.net.au with SMTP; 16 Mar 2005 00:24:36 -0000 Received: by octa4.net.au (sSMTP sendmail emulation); Wed, 16 Mar 2005 11:21:29 +0930 Date: Wed, 16 Mar 2005 11:21:29 +0930 From: Brian Salter-Duke To: chemistry %a% ccl.net Subject: A strange problem compiling G98 in SGI IRIX64. Message-ID: <20050316015129.GD2727 %a% monster.ntu.edu.au> Reply-To: Brian Salter-Duke Mail-Followup-To: chemistry %a% ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.5.4i X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net I have little experience with SGI machines but had to install G98 on one. It worked fine, but I wanted to test a new module I had written and this did not. I played around with the makefile with no success and then moved back to getting a new clean compile with the original. This time it compiled with no errors but it did not run. "g98 < a.com > a.log" returned immediately with an empty a.log and no other messages. testrt did exactly the same. g98 seems very small compared with the linux g98 executable. Does anyone have any idea what might be going on here? Let me make one thing clear. I really did go back to the original. In fact I not only cleaned up the directory, I later made a new g98 directory off the original g98 CD. It still gave the same result. Between the first successfull compile and the current failures, several chnages have been made to the machine. My shell has been changed from csh to tcsh. My directories are now mounted by NFS on a RAID disk that is primarily on a linux machine. I have looked into both these and can not see that they could have caused the problem, but of course I could be wrong. Regards, Brian. -- Brian Salter-Duke (Brian Duke) b_duke %a% octa4.net.au Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia Phone 03-93992847. http://members.iinet.net.au/~linden1/brian/ From chemistry-request@ccl.net Wed Mar 16 00:32:30 2005 Received: from rproxy.gmail.com (rproxy.gmail.com [64.233.170.195]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2G5WRJ4010726 for ; Wed, 16 Mar 2005 00:32:27 -0500 Received: by rproxy.gmail.com with SMTP id a36so2349rnf for ; Tue, 15 Mar 2005 21:32:26 -0800 (PST) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding; b=aYlMSMSV/32EWiMkGVOtZkZQcd3iSF+Zz7iNqn53P9v357U1jAqpF7T2PNblLEWVDCzq+CQ/KgPSKUc/Ceq3IfNJauJAT4KUMIyBpkyWFigyguScTkZWNsQ8KpIGHF/Y2HjE4PummIy1u33eQ/jECXm2dvC3G/Cb1uFZZ7SErfc= Received: by 10.38.15.17 with SMTP id 17mr1126783rno; Sun, 13 Mar 2005 21:22:25 -0800 (PST) Received: by 10.38.65.24 with HTTP; Sun, 13 Mar 2005 21:22:25 -0800 (PST) Message-ID: <14296a4f0503132122fd1b55d[at]mail.gmail.com> Date: Mon, 14 Mar 2005 10:52:25 +0530 From: Manish Agarwal Reply-To: Manish Agarwal To: chemistry[at]ccl.net Subject: CCL: Silica (SiO2) confiuration generation Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE,RCVD_BY_IP autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear CCLer's -> I want to generate an alpha quartz configuration using 150 Si and 300 O atoms. At present have tried Diamond Crystal Generation s/w, but it generates SIlica in SiO4(2-) units, whereas I require a neutral system. Is there any other method / s/w to generate such configurations. -> Is there a method to generate liquid silica configurations at desired state points? -> Is there a s/w available such as Dimond available free for academic use? Regards, Manish Agarwal From chemistry-request@ccl.net Wed Mar 16 07:23:09 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2GCN6KA030950 for ; Wed, 16 Mar 2005 07:23:06 -0500 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j2GCN64d030949 for chemistry +*+ ccl.net; Wed, 16 Mar 2005 07:23:06 -0500 Date: Wed, 16 Mar 2005 07:23:06 -0500 Message-Id: <200503161223.j2GCN64d030949 +*+ server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request +*+ ccl.net using -f From: "Marc, , Baaden" To: chemistry +*+ ccl.net X-Web-Message-Number: 050316064800-29425 Subject: W:Bio-Image summer school in Paris this year X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear fellow computational chemists, I hope the following will be of interest to people on this list. MB ===================== FIRST ANNOUNCEMENT ===================== INTERNATIONAL SUMMER SCHOOL "BIO-IMAGE" Single Molecule Micromanipulation, Visualization and Modeling PARIS-FRANCE: 11 JULY - 22 JULY 2005 http://www.ecole2005.ibpc.fr ============================================================== We are organizing a summer school dedicated to Single Molecule Micromanipulation, Visualization and Modeling in Paris on the Montagne St. Genevive from July 11th to the 22th 2005. The following speakers have confirmed their participation: Wolfgang Baumeister (MPI Martinsried, Germany) Mat Coppey-Moisan (IJM, Paris, France) Maxime Dahan (CNRS-ENS, Paris, France) Hermann Gaub (Univ. Mnchen, Germany) Gilad Haran (Weizmann Institute Rehovot, Israel) Stephen Harvey (Georgia Institute of Technology, USA) Elmar Krieger (CMBI, Nijmegen, Netherlands) Arthur Lesk (CIMR, Cambridge, UK) Keir Neuman (ENS, Paris, France) William E Moerner (Stanford, USA) Arthur J Olson (Scripps Research Institute, La Jolla, USA) Helen Saibil (Birkbeck, London, UK) Klaus Schulten (UIUC, Illinois, USA) Steven B Smith (Univ. California, Berkeley, USA) Sunney Xie (Harvard, Cambridge, USA) Joseph Zyss (ENS Cachan, France) Franois Amblard (Institut Curie, Paris, France) Richard Lavery (IBPC, Paris, France) Antoine Triller (Inserm-ENS, Paris, France) We kindly invite you to log on to our website for further information: http://www.ecole2005.ibpc.fr You can also download a flyer describing this Summer School by following this link: http://www.ecole2005.ibpc.fr/index.php?content=downloadflyer.php Yours sincerely, The organisers Franois Amblard (Institut Curie, Paris) Marc Baaden (IBPC, Paris) Claude Boccara (ESPCI, Paris) Vincent Croquette (ENS, Paris) Jean-Pierre Henry (IBPC, Paris) Jean Herscovici (ENSCP, Paris) Richard Lavery (IBPC, Paris) Antoine Triller (ENS, Paris) From chemistry-request@ccl.net Wed Mar 16 08:46:44 2005 Received: from sender-01.it.helsinki.fi (sender-01.it.helsinki.fi [128.214.205.139]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2GDkdXa001881 for ; Wed, 16 Mar 2005 08:46:40 -0500 Received: from heavy.it.helsinki.fi (heavy.it.helsinki.fi [128.214.189.109]) by sender-01.it.helsinki.fi (8.13.3/8.13.3) with ESMTP id j2GCPF0s012795; Wed, 16 Mar 2005 14:25:15 +0200 Received: from heavy.it.helsinki.fi (localhost [127.0.0.1]) by heavy.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id j2GCPF3h051983; Wed, 16 Mar 2005 14:25:15 +0200 (EET) Received: from localhost (sundius@localhost) by heavy.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id j2GCPE3d051842; Wed, 16 Mar 2005 14:25:14 +0200 (EET) X-Authentication-Warning: heavy.it.helsinki.fi: sundius owned process doing -bs Date: Wed, 16 Mar 2005 14:25:14 +0200 (EET) From: Tom Sundius X-X-Sender: sundius :: heavy.it.helsinki.fi To: Connie Chang cc: chemistry :: ccl.net Subject: Re: CCL:Getting hessian out of Gaussian jobs In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi Connie, The hessian stored in the checkpoint file. If you did not have the p option on your route card ("#p...") you will not get the force constants listed (except for the list in the archive part, which is obviously missing from your output). Unfortunately the NewZMat utility does not seem to have an option to output the force constants in the check point file, so I guess that you will have to run a simple freq calculation with freq=readfc and geom=check guess=check, but it should be rather fast. Greetings, Tom Sundius On Tue, 15 Mar 2005, Connie Chang wrote: > Hi CCL list, > > I was hoping someone could help me. My freq job crashed before outputting > the hessian at the end (the string of numbers that form the lower > triagonal matrix between the characters "NImag" and "\\"). Does Gaussian > have the hessian information elsewhere in the log file? The frequencies > are there along with the force constants, but these force constants are > given only to two significant figures. I need more than that. Is the > hessian stored in the checkpoint file and if so, is there a way to extract > this information to human readable format? Tom Sundius University of Helsinki, Dept of Physical Sciences phone +358-9-191 50672 P.O.Box 64, FIN-00014 Helsinki, Finland fax +358-9-191 50610 +++ for we know in part, and we prophesy in part +++ From chemistry-request@ccl.net Wed Mar 16 05:12:13 2005 Received: from duras.rz-berlin.mpg.de (duras.RZ-Berlin.MPG.DE [141.14.130.154]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2GAC6XY025293 for ; Wed, 16 Mar 2005 05:12:06 -0500 Received: from localhost (unknown [127.0.0.1]) by duras.rz-berlin.mpg.de (Postfix) with ESMTP id 3F3DCED0E8; Wed, 16 Mar 2005 10:08:56 +0100 (CET) Received: from duras.rz-berlin.mpg.de ([127.0.0.1]) by localhost (duras [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 51253-05; Wed, 16 Mar 2005 10:08:43 +0100 (CET) Received: from [141.14.128.99] (mdg5.RZ-Berlin.MPG.DE [141.14.128.99]) by duras.rz-berlin.mpg.de (Postfix) with ESMTP id 51F00ED2F1; Wed, 16 Mar 2005 10:08:42 +0100 (CET) In-Reply-To: <14296a4f0503132122fd1b55d :: mail.gmail.com> References: <14296a4f0503132122fd1b55d :: mail.gmail.com> Mime-Version: 1.0 (Apple Message framework v619.2) Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: <16670b027a559a32f7deb848bf0afa08 :: fhi-berlin.mpg.de> Content-Transfer-Encoding: 7bit Cc: chemistry :: ccl.net From: Gert von Helden Subject: Re: CCL:Silica (SiO2) confiuration generation Date: Wed, 16 Mar 2005 10:08:44 +0100 To: Manish Agarwal X-Mailer: Apple Mail (2.619.2) X-Virus-Scanned: by amavisd-new (PP&B) at duras X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, CrystalMaker (http://www.crystalmaker.com ) would probably do the job. I looked into its structure library and it has alpha quartz, quartz as a function of T (between 298 and 1078 K) as well as many other quartz structures. A truly excellent program! It is not free, however worth the money. It only runs on Mac (worth the money as well). Greetings, Gert On Mar 14, 2005, at 6:22 AM, Manish Agarwal wrote: > Dear CCLer's > -> I want to generate an alpha quartz configuration using 150 Si and > 300 O atoms. At present have tried Diamond Crystal Generation s/w, but > it generates SIlica in SiO4(2-) units, whereas I require a neutral > system. Is there any other method / s/w to generate such > configurations. > > -> Is there a method to generate liquid silica configurations at > desired state points? > > -> Is there a s/w available such as Dimond available free for academic > use? > > Regards, > Manish Agarwal > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY :: ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST :: ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow :: nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ > > > > > > ------------------------------------- Gert von Helden Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6 14195 Berlin tel.: +49-30-8413 5615 fax: +49-30-8413 5603 From chemistry-request@ccl.net Wed Mar 16 12:18:12 2005 Received: from smtp.goldrush.com (smtp.goldrush.com [206.171.171.11]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2GHIB1W011576 for ; Wed, 16 Mar 2005 12:18:11 -0500 Received: from Compaq (x2-04b-23.goldrush.com [64.162.11.23]) by smtp.goldrush.com (8.12.8/8.12.8) with SMTP id j2GGBglA030057; Wed, 16 Mar 2005 08:11:49 -0800 From: "Steve Bowlus" To: "Manish Agarwal" , Subject: RE: Silica (SiO2) confiuration generation Date: Wed, 16 Mar 2005 08:11:43 -0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: <14296a4f0503132122fd1b55d *o* mail.gmail.com> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-MailScanner: Found to be clean X-MailScanner-SpamCheck: X-MailScanner-From: chezbowlus *o* goldrush.com X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net You can generate crystal arrays using Mercury, which is free from CCDC. If you don't have coordinates to work from, you can try to set up a suitable asymmetric unit and replicate as desired. Hope this helps, Steve -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request *o* ccl.net]On Behalf Of Manish Agarwal Sent: Sunday, March 13, 2005 9:22 PM To: chemistry *o* ccl.net Subject: CCL:Silica (SiO2) confiuration generation Dear CCLer's -> I want to generate an alpha quartz configuration using 150 Si and 300 O atoms. At present have tried Diamond Crystal Generation s/w, but it generates SIlica in SiO4(2-) units, whereas I require a neutral system. Is there any other method / s/w to generate such configurations. -> Is there a method to generate liquid silica configurations at desired state points? -> Is there a s/w available such as Dimond available free for academic use? Regards, Manish Agarwal -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY *o* ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST *o* ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow *o* nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Wed Mar 16 19:44:11 2005 Received: from bradbury.acpub.duke.edu (bradbury.acpub.duke.edu [152.3.233.54]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2H0iAhA028526 for ; Wed, 16 Mar 2005 19:44:11 -0500 Received: from ayrton.acpub.duke.edu (ayrton.acpub.duke.edu [152.3.233.83]) by bradbury.acpub.duke.edu (8.12.10/8.12.10/Duke-5.0.0) with ESMTP id j2GNKDHT029277 for ; Wed, 16 Mar 2005 18:20:13 -0500 Received: from godzilla.acpub.duke.edu (godzilla.acpub.duke.edu [152.3.233.25]) by ayrton.acpub.duke.edu (8.12.11/8.12.10/Duke-5.0.0) with ESMTP id j2GMaNi4001193 for ; Wed, 16 Mar 2005 17:36:23 -0500 Received: (from jz7@localhost) by godzilla.acpub.duke.edu (8.12.10/8.12.9/Submit) id j2GMaNFi028810; Wed, 16 Mar 2005 17:36:23 -0500 (EST) Date: Wed, 16 Mar 2005 17:36:23 -0500 (EST) From: jz7 :: duke.edu Sender: jz7 :: duke.edu To: chemistry :: server.ccl.net Subject: need literature help on MD simulation of AdoMet Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-PMX-Version: 4.7.1.128075, Antispam-Engine: 2.0.3.0, Antispam-Data: 2005.3.16.14 X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear all, I want to run a MD on a protein which has AdoMet as a cofactor. But currenctly there is no parameter for the cofactor AdoMet in Amber or Charmm. After searching the literature, I found in JACS papers (2000, 1998) written by Dr. Thomas Bruice (UCSB) they did MD in Charmm on a system which also has AdoMet. But I didn't find how they run the MD with the missing parameters of AdoMet in their paper. I also tracked the older papers, but still didn't find the answer. If anyone has read those papers or know the detail of how to handle AdoMet, please give me some help! Thanks a lot! From chemistry-request@ccl.net Wed Mar 16 20:57:04 2005 Received: from LaTech.edu (selene.LaTech.edu [138.47.18.25]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2H1v3qi030502 for ; Wed, 16 Mar 2005 20:57:03 -0500 Received: from localhost (localhost [127.0.0.1]) by LaTech.edu (Postfix) with ESMTP id 28D36308CDF for ; Wed, 16 Mar 2005 18:56:27 -0600 (CST) Received: from LaTech.edu ([127.0.0.1]) by localhost (selene.latech.edu [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 07054-01-20 for ; Wed, 16 Mar 2005 18:56:26 -0600 (CST) Received: from helius.latech.edu (helius.LaTech.edu [138.47.18.18]) by LaTech.edu (Postfix) with ESMTP id CB92D308C27 for ; Wed, 16 Mar 2005 18:56:26 -0600 (CST) Received: by helius.latech.edu (Postfix, from userid 80) id A519F99203; Wed, 16 Mar 2005 18:56:26 -0600 (CST) Received: from ifm12202.engr.LaTech.edu (ifm12202.engr.LaTech.edu [138.47.56.147]) by webmail.latech.edu (Horde) with HTTP for ; Wed, 16 Mar 2005 18:56:26 -0600 Message-ID: <20050316185626.2q51ncysggsso4gk :: webmail.latech.edu> Date: Wed, 16 Mar 2005 18:56:26 -0600 From: Girish Ssr Suravajhula To: CHEMISTRY :: ccl.net Subject: Problems related to selectivity calculations MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Disposition: inline User-Agent: Internet Messaging Program (IMP) H3 (4.0.2) / FreeBSD-4.10 X-Originating-IP: 138.47.56.147 X-Virus-Scanned: by amavisd-new at latech.edu X-Spam-Status: No, score=0.5 required=5.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j2H1v4qi030508 Dear all, I was doing calculations using G03 on calix[4]arene crown-6 in cone and 1,3 alternate conformations. I was trying to see the slectivity of that this molecule in both the above said conformations with differnt alkali metal ions using Guassian-03. I was doing bindning energy calculations$$$ by placing cesium and potassium in crown strucutre of the molecule. According to literature the molecule in 1,3 alternate conformation is more selective towards cesium than potassium. So we expected the cesium binding energy$$$ to be higher than potassium. But what we got is exactly opposit to that. Please correct me if I am doing any thing thats not right or I would be glad to receive any suggestion from you on how to calculate the selctivity of a molecule towards a perticular atom when compared to another atom. Regards, Girish Suravajhula. $$$[Method we used to perform binding enrgy calculation: We made the optimization on the molecule with out the atom. Then placed the atom at the center of the crown ad then did the opt again and obtained the enrgy of the whole strcuture(a). Then we removed the atom from inside the crown and made the strcture converge and then we obtained the energy of the molecule alone with out the atom in the crown ring(b). We obatined the atom anergy alone(c) After that we did b+c-a to obtain the bindning energy of the atom and the molecule.] ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.