From chemistry-request@server.ccl.net Mon Jun 28 04:28:21 1999 Received: from ecstasy.ksu.ru (ecstasy.ksu.ru [193.232.252.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA09923 for ; Mon, 28 Jun 1999 04:28:15 -0400 X-Pass-Through: Kazan State University network Received: from chem-54 (localhost [127.0.0.1]) by ecstasy.ksu.ru (8.9.1/8.9.1) with SMTP id MAA09018 for ; Mon, 28 Jun 1999 12:10:22 +0400 (MSD) Message-Id: <199906280810.MAA09018@ecstasy.ksu.ru> Comments: Authenticated sender is From: "Grigori Shamov" Organization: Kazan State University To: chemistry@ccl.net Date: Mon, 28 Jun 1999 12:10:19 +0000 Subject: where and how to get NBO documentation ? X-Confirm-Reading-To: "Grigori Shamov" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.53/R1) Dear CCLers, Could someone please tell me, how to read NBO.MAN from the NBO package here in CCL ftp site? I'm not a unixoid, just PCuser, and I'm confused to read this file. May be there is somewhere or someone has this file in plain text format? Any hint will be gratefully acknowledged . Sincerely , Grigori A. Shamov Post-graduate student Department of organic chemistry Kasan State University Kremlin str.18 Kazan 420008 Russia e-mail Grigori.Shamov@ksu.ru From chemistry-request@server.ccl.net Mon Jun 28 13:21:01 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA16145 for ; Mon, 28 Jun 1999 13:21:00 -0400 Received: from ac.rwth-aachen.de (zosia.dorf.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #D3869) with ESMTP id <01JCY0SU9WGI0005O0@mail.rwth-aachen.de> for CHEMISTRY@ccl.net; Mon, 28 Jun 1999 19:16:55 +0200 Date: Mon, 28 Jun 1999 21:16:09 +0200 From: Krzysztof Radacki Subject: saddle point Sender: root@mail.rwth-aachen.de To: CCL Message-id: <3777C9F9.61D00850@ac.rwth-aachen.de> Organization: RWTH Aachen MIME-version: 1.0 X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.9 i686) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Dear CCL'ers I have calculate one structure for which frequence analysis shows two negative vibrations (saddle 2nd order). My question is how can I with gaussian choose one of four direction for minimalization? I can't use IRC because it needs exactly one negative frequence. One of this motions is opening/closing three-memmbered ring the other one is rotation of hydrogens connected to one of vertices. I've tried to froze all variables and let only change one of angles but I always come to the same structure or back to saddle. It seems that solution could be eigenvalue-following method (Opt=EF) but I can't understand description from "User's Refernce" how to use it. I want also to thank all people who answer on my question about isosurface. I will summarise it in next days. It can happend that not all answers will be there because last week our university mail-server was dead for 3-4 days. Krzys Radacki ______________-------------------------------------------------- -------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ---------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Jun 28 18:44:05 1999 Received: from lauca.usach.cl (fgonzale@lauca.usach.cl [158.170.64.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA20344 for ; Mon, 28 Jun 1999 18:43:46 -0400 Received: from localhost by lauca.usach.cl (8.9.3/8.9.2) with ESMTP id SAA18744 for ; Mon, 28 Jun 1999 18:39:53 -0400 (CST) Date: Mon, 28 Jun 1999 18:39:52 -0400 (CST) From: Fdo Danilo Gonzalez Nilo To: CHEMISTRY@ccl.net Subject: Omnisol/Linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all! Anybody have the Omnisol1.0.1 compiled on Linux(6.0)? I would like to run this program on PC(400MHz)/Linux RedHat (if it is possible). thanks a lot! Danilo/// ************************************************************************* Fernando Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 1542 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ Fax-Wave: 530-327-8534 ************************************************************************** From chemistry-request@server.ccl.net Mon Jun 28 20:11:21 1999 Received: from relay1.scripps.edu (relay1.scripps.edu [137.131.200.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA21102 for ; Mon, 28 Jun 1999 20:11:20 -0400 Received: from elvis.scripps.edu (elvis.scripps.edu [137.131.130.25]) by relay1.scripps.edu (8.9.3/TSRI-3.0.2r) with ESMTP id RAA25669 for ; Mon, 28 Jun 1999 17:06:39 -0700 (PDT) Received: from scripps.edu (localhost [127.0.0.1]) by elvis.scripps.edu (8.9.2/TSRI-3.0) with ESMTP id RAA02113 for ; Mon, 28 Jun 1999 17:06:39 -0700 (PDT) Sender: yadavm@scripps.edu Message-ID: <37780E0F.7D81492C@scripps.edu> Date: Mon, 28 Jun 1999 17:06:39 -0700 From: Maneesh Yadav X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: chemistry@ccl.net Subject: CFT modelling? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Does anyone know of software packages that will model co-ordinated complexes according to crystal field theory constraints (and subsequently output in a usuable format (PDB, MOL2 etc.))? My net searches have yielded nothing so far..