From vkitzing@silia.mpimf-heidelberg.mpg.de Fri Jul 3 02:22:26 1998 Received: from otto.mpimf-heidelberg.mpg.de (otto.mpimf-heidelberg.mpg.de [149.217.48.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id CAA07829 Fri, 3 Jul 1998 02:22:25 -0400 (EDT) Received: from silia.mpimf-heidelberg.mpg.de by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA19086; Fri, 3 Jul 98 08:22:19 +0200 Received: by silia.mpimf-heidelberg.mpg.de (SMI-8.6/SMI-SVR4) id IAA06223; Fri, 3 Jul 1998 08:24:38 +0200 Date: Fri, 3 Jul 1998 08:24:38 +0200 From: vkitzing@silia.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Message-Id: <199807030624.IAA06223@silia.mpimf-heidelberg.mpg.de> To: CHEMISTRY@www.ccl.net, desingh@syr.edu Subject: Re: CCL:Global minimum X-Sun-Charset: US-ASCII Dear Deepak Singh, > Is anyone aware of any program via which one can obtain the global >minimum for a set of rotamers? For a complex energy surface there exist no save method to locate the global minimum. But there are some good ones. You should survey the work of Scheraga. ------------------------------------------------------------------------- Eberhard von Kitzing Abteilung Zellphysiologie Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29, D69120 Heidelberg, FRG FAX : +49-6221-486 459 (work) Tel.: +49-6221-486 467 (work) Tel.: +49-6221-385 129 (home) internet: vkitzing@silia.mpimf-heidelberg.mpg.de http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/ From metz@phindigo.oci.uni-heidelberg.de Fri Jul 3 02:55:59 1998 Received: from phindigo.oci.uni-heidelberg.de (phindigo.oci.uni-heidelberg.de [129.206.55.131]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id CAA08262 Fri, 3 Jul 1998 02:55:56 -0400 (EDT) Received: by phindigo.oci.uni-heidelberg.de (940816.SGI.8.6.9/940406.SGI.AUTO) for Chemistry@www.ccl.net id IAA29248; Fri, 3 Jul 1998 08:57:48 GMT From: "Markus Metz" Message-Id: <9807030857.ZM29246@phindigo.oci.uni-heidelberg.de> Date: Fri, 3 Jul 1998 08:57:37 +0000 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: Chemistry@www.ccl.net Subject: BSSE Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, I am looking for some literature about basis set superposition error. I am especially interested in information like when one has to consider this error and when one can neglect it. For any answer I would be very grateful. Thanks in advance, Markus. -- -------------------------------------------------------------------------------- Markus Metz Universitaet Heidelberg Tel.: 06221-54-6066 Organ.-Chem. Institut Lehrstuhl III Fax: 06221-54-4885 Im Neuenheimer Feld 270 69120 Heidelberg -------------------------------------------------------------------------------- From marianna@ciamserv.ciam.unibo.it Fri Jul 3 07:26:55 1998 Received: from ciamserv.ciam.unibo.it (marianna@ciamserv.ciam.unibo.it [137.204.214.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA09744 Fri, 3 Jul 1998 07:26:49 -0400 (EDT) Received: (from marianna@localhost) by ciamserv.ciam.unibo.it (8.8.7/8.8.7) id NAA19921 for CHEMISTRY@www.ccl.net; Fri, 3 Jul 1998 13:26:16 +0200 Date: Fri, 3 Jul 1998 13:26:16 +0200 From: Marianna Fanti Message-Id: <199807031126.NAA19921@ciamserv.ciam.unibo.it> To: CHEMISTRY@www.ccl.net Subject: Dy basis-set Hi all. Does anybody know a good ECP for Dysprosium? (possibly in g94 form, but any other format is welcome) I already looked to the "Gaussian basis set order form" page but seems that no ECP basis support this element. thanks, Marianna -- -------------------------------------------------------------------- Marianna Fanti, Ph.D | Dip. di Chimica "G. Ciamician" e-mail: marianna@ciam.unibo.it | Universita' di Bologna, Italy Fax +39-51259456 Tel +39-51259498 | via Selmi 2, I-40126 Bologna -------------------------------------------------------------------- From d.turner@sheffield.ac.uk Fri Jul 3 10:14:01 1998 Received: from pp2.shef.ac.uk (pp2.shef.ac.uk [143.167.1.32]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA10868 Fri, 3 Jul 1998 10:13:58 -0400 (EDT) Received: from ramsley.shef.ac.uk [143.167.103.254] by pp2.shef.ac.uk with esmtp (Exim 1.73 #1) id 0ys6b7-00077t-00; Fri, 3 Jul 1998 15:13:57 +0100 Received: from RAMSLEY/MAILQUEUE by ramsley.shef.ac.uk (Mercury 1.40); 3 Jul 98 15:14:00 +0100 Received: from MAILQUEUE by RAMSLEY (Mercury 1.40); 3 Jul 98 15:13:58 +0100 From: "David B.Turner" Organization: Sheffield University To: chemistry@www.ccl.net Date: Fri, 3 Jul 1998 15:13:51 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: MM3(94) Bug Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Message-ID: Has anyone come across the following bug in MM3(94)? I have found that the built-in parameter generator loops infinitely when supplied with a compound containing a 3-membered cyclic ring C1NC1 (SMILES). The missing parameters appear to be calculated and written to file repeatedly. I left a batch submission to MM3 running overnight and found a 7 _Gb_ .MM3 file on disk the following a.m. Is this a known bug? David Turner Dr David B. Turner Dept. of Information Studies University of Sheffield, Sheffield S10 2TN UK Tel.: 0114 2222 650 Fax.: 0114 2780 300 E-mail: D.Turner@sheffield.ac.uk