From chemistry-request@server.ccl.net Fri Jul 23 02:34:12 1999 Received: from ahnet.net (mail.ahnet.net [207.213.224.25]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA08292 for ; Fri, 23 Jul 1999 02:34:11 -0400 Received: from kae (as1-175.fuse.net [216.68.14.175]) by ahnet.net (8.9.3/8.9.3) with SMTP id XAA41371 for ; Thu, 22 Jul 1999 23:31:17 -0700 (PDT) From: "Jason L. Douglas" To: Subject: ScientificGL v1.2 API for Molecular Graphics Date: Fri, 23 Jul 1999 02:31:37 -0500 Message-ID: <000401bed4dd$66016160$af0e44d8@kae> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 IF YOU DOWNLOADED THE BETA VERSION OF ScientificGL, I WOULD HIGHLY RECOMMEND GETTING THE OFFICIAL RELEASE!!! IT INCLUDES MANY BUG FIXES, A 40-PAGE MANUAL, COMPILED DEMO PROGRAM (FOR WIN32 ONLY), AND COMPLETE SUPPORT FOR GAMESS SURFACES! The first official release of ScientificGL, v. 1.2, is now available, and can be downloaded for free! It is an API meant to enable any scientific programmer to easily add professional and realistic molecular graphics to their C++ programs. The API is implemented as a C++ class (uncompiled source code), and officially supports the following platforms: XWindows (including UNIX, LINUX, IRIX, etc.), Windows 95/98/NT, Apple Macintosh, and OS/2. All graphics are displayed in real-time and are interactive, and also take advantage of any OpenGL-compatible graphics accelerators (i.e. SGI video cards, Intergraph, 3DFX, 3Dlabs, Diamond, ELSA, and many others). Programmers can easily display space-filling, ball-and-stick, tube, and vector graphics. With a resident copy of GAMESS (which can be downloaded for free) on the system, ScientificGL can also produce Connolly solvent, geodesic, electron isodensity, and electrostatic isopotential surfaces, as well as full electron density plots. Surfaces can be displayed in wireframe, solid, or dot rendering modes, and can be colored (or alpha-blended for transparency effects) any way you want! Check out a gallery of sample images and download the full thing, complete with a 40-page manual (to help you get started and serve as a reference) and a demo program for Windows that shows off all of these features on a water molecule, at: http://www.compbio.net/downloads/scientificgl.htm Jason L. Douglas From chemistry-request@server.ccl.net Fri Jul 23 04:16:05 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 EAA08831 for ; Fri, 23 Jul 1999 04:15:36 -0400 X-Pass-Through: Kazan State University network Received: from chem-54.ksu.ru (chem-54.ksu.ru [194.85.240.130]) by ecstasy.ksu.ru (8.9.1/8.9.1) with ESMTP id MAA01005 for ; Fri, 23 Jul 1999 12:08:38 +0400 (MSD) Date: Fri, 23 Jul 1999 12:08:36 +0400 From: gshamov X-Mailer: The Bat! (v1.34a) UNREG / CD5BF9353B3B7091 Reply-To: gshamov Organization: ksu X-Priority: 3 (Normal) Message-ID: <13505.990723@ksu.ru> To: CHEMISTRY@ccl.net Subject: Help with GVB Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, Does anyone have experience with W.A.Goddard's GVB method ? I have trying to use it in transition metal compounds calculations , but SCF have failed to converge. I heard that is due to "brain-dead orbital guess selection". Is there a rule how to select proper active orbitals for GVB-PP runs for my systems like Pt(Cl2)(PH3)2 ? Any help with this will be acknowledged . Best regards, Grigori A. Shamov Dept. Org Chemistry of Kazan State University mailto:grigori.shamov@ksu.ru From chemistry-request@server.ccl.net Fri Jul 23 07:31:54 1999 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA10379 for ; Fri, 23 Jul 1999 07:31:53 -0400 Received: from ruppert.phys.chemie.tu-muenchen.de by mailrelay2.lrz-muenchen.de for @dfvgate.lrz-muenchen.de:chemistry@ccl.net; Fri, 23 Jul 1999 13:28:16 +0200 Received: from physik.tu-muenchen.de by ruppert.phys.chemie.tu-muenchen.de via ESMTP (940816.SGI.8.6.9/930416.SGI) for id NAA07172; Fri, 23 Jul 1999 13:28:14 +0200 Sender: tmehnert@physik.tu-muenchen.de Message-Id: <379851CD.4964AB23@physik.tu-muenchen.de> Date: Fri, 23 Jul 1999 13:28:13 +0200 From: Mehnert Thomas X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Amber Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all, does anybody know what effects the keyword "opt(nomicro)" causes performing an amper calculation in GAUSSIAN? Thanks in advance Thomas From chemistry-request@server.ccl.net Fri Jul 23 09:00:58 1999 Received: from alchemy.yonsei.ac.kr (alchemy.yonsei.ac.kr [165.132.31.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10743 for ; Fri, 23 Jul 1999 09:00:55 -0400 Received: (from lordmiss@localhost) by alchemy.yonsei.ac.kr (8.8.7H1/8.8.7) id VAA08239; Fri, 23 Jul 1999 21:55:43 +0900 (KST) Date: Fri, 23 Jul 1999 21:55:42 +0900 (KST) From: Kim Hanjo To: chemistry@ccl.net Subject: CoMSIA Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers Does anybody tell me about CoMSIA(Comparative Molecular Similarity Indexes Analysis)? Any details of this method or references will be great help to me. I will summerize later. Thank you in advance. ___ __(___)__ (o o) +-------------------oOOO-(_)------------------------+ | **** Kim Hanjo **** | | Medicinal & Bioorganic Chemistry Laboratory | | Dept. of Chemistry, Yonsei Univ., Seoul, Korea | | email : lordmiss@alchemy.yonsei.ac.kr | | pager : 015-8411-6834 | +-----------------------------oOOO------------------+ |__|__| I can do everything || || in Him who gives me ooO Ooo strength !! From chemistry-request@server.ccl.net Fri Jul 23 09:21:23 1999 Received: from prg.traveller.cz (prg.traveller.cz [193.85.2.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10885 for ; Fri, 23 Jul 1999 09:21:22 -0400 Received: from ntt (gate.spechem.cz [193.85.250.177]) by prg.traveller.cz (8.9.1.EUnet/8.9.ors) with SMTP id PAA08939 for ; Fri, 23 Jul 1999 15:17:38 +0200 (MET DST) Message-ID: <065601bed50d$e8cd6aa0$b1fa55c1@spechem.cz> Reply-To: "Jiri Krechl" From: "Jiri Krechl" To: Subject: Docking / Basics Date: Fri, 23 Jul 1999 15:06:57 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 I am looking for some basic references (preferably on the Web) that might orientate me in - Rational drug design background - Computer modeling of drug targets - Docking of a a ligand to its receptor - Software used for this purpose - Information on 3D protein structures known so far (e.g. review(s)) Information will be greatly appreciated at jiri.krechl@spechem.cz I will be glad to summarize, however, for majority of CCL members it might be too trivial. Thanks Jiri From chemistry-request@server.ccl.net Fri Jul 23 11:19:55 1999 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11404 for ; Fri, 23 Jul 1999 11:19:51 -0400 Received: from localhost (rkrocha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id MAA33014 for ; Fri, 23 Jul 1999 12:16:10 -0300 Date: Fri, 23 Jul 1999 12:16:10 -0300 (BSC) From: ramon kleber da rocha Reply-To: ramon kleber da rocha To: Computational Chemistry Mailing List Subject: Problems runing AutoDock 3.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A couple of weeks ago I posted a question about AutoDock 3.0. My original post and the only one reply (from Maneesh Yadav, e-mail => yadavm@scripps.edu) is presented below. -- Dear CCLers I am a new user of AutoDock 3.0 and I found some problems to get start it. The first one concern to my receptor, it is DNA molecule. When I run addsol, it gaves me a .pdbqs file with the last two coluns filled by ZEROS. It seems that addsol dont know the residues in DNA molecule. In fact, sol_par.dat file dont have any parameter for DNA atoms. I tried to follow the Methology described in AutoDock User Guide and when I run mkgpf3, it returns the following error message: ________________________________________________________________________________ mkgpf3 Version 3.0 (C) 1996, Garrett Morris, TSRI. Ligand = "berenil.pdbq", Macromolecule = "dna.pdbqs". Making "dna.gpf", based on the atom types found in "berenil.pdbq" gpf3gen[19]: /usr/bin/nawk: arg list too long /gridcenter - Out of range Cannot open xx02: No such file or directory Completed making grid parameter file: "dna.gpf" _______________________________________________________________________________ -- Maneesh Yadav wrote: -- This is actually a problem with the maximum argument length passed to nawk...I had the same problem...move your directory that your doing your calculation in closer to / (preferrably at the same level as usr etc.) and you will have no problems.. -- I didnt receive any reply about the lack of solvation parameters of oligonucleotides. I'd like to thank to Maneesh Yadav for his help. Best regards ----- From the pain come the dream From the dream come the vision From the vision come the people And from the people come the power From this power come the change PG in "US" ________________________________________________________________________________ Ramon Kleber da Rocha, MSc. VOICE +55-31-499-5765 e-mail rkrocha@dedalus.lcc.ufmg.br FAX +55-31-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim Departamento de Quimica - Instituto de Ciencias Exatas Universidade Federal de Minas Gerais Av. Presidente Antonio Carlos, 6627 Campus Pampulha CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil ________________________________________________________________________________ From chemistry-request@server.ccl.net Thu Jul 22 14:07:18 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03318 for ; Thu, 22 Jul 1999 14:07:17 -0400 Received: from sp2n17.missouri.edu (sp2n17-t.missouri.edu [128.206.2.27]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id OAA04536 for ; Thu, 22 Jul 1999 14:03:49 -0400 (EDT) Received: from sp2n21.missouri.edu (sp2n21.missouri.edu [128.206.2.83]) by sp2n17.missouri.edu (8.9.0/8.9.0) with ESMTP id NAA14078 for ; Thu, 22 Jul 1999 13:03:30 -0500 Received: from localhost (c697999@localhost) by sp2n21.missouri.edu (8.9.0/8.9.0) with SMTP id NAA159410 for ; Thu, 22 Jul 1999 13:03:30 -0500 X-Authentication-Warning: sp2n21.missouri.edu: c697999 owned process doing -bs Date: Thu, 22 Jul 1999 13:03:29 -0500 (CDT) From: Raelene X-Sender: c697999@sp2n21.missouri.edu To: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi again... I've been working on a counterpoise correction calculation and the single point calculation of the "ghosted" model is not completing. Does anyone know how to restart a single point calculation? I think I've tried everything...there must be a trick. Thanks, Raelene *********************************************************************** "Oh goody, my Neils Bohr swimsuit calender has finally arrived..." MST3K, The Movie *********************************************************************** A. R. Lawrence Plummer Group 125 Chemistry Bldg University of Missouri - Columbia Home: 573-445-7091 Work: 573-882-6077 E-mail: c697999@showme.missouri.edu From chemistry-request@server.ccl.net Thu Jul 22 17:13:29 1999 Received: from theory.tc.cornell.edu (THEORY.TC.CORNELL.EDU [128.84.30.174]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA05532 for ; Thu, 22 Jul 1999 17:13:28 -0400 Received: from oncidium (ONCIDIUM.TC.CORNELL.EDU [128.84.181.31]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id PAA26693; Thu, 22 Jul 1999 15:08:24 -0400 Message-Id: <3.0.3.32.19990722150730.00a716a0@tc.cornell.edu> X-Sender: cal@tc.cornell.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Thu, 22 Jul 1999 15:07:30 -0400 To: cal@tc.cornell.edu From: Linda Callahan Subject: Major Software Release from CTC Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The Parallel Processing Resource for Biomedical Scientists at the Cornell Theory Center announces a major release of computer programs for molecular and protein modeling. The code was developed by the groups of Ron Elber and Harold Scheraga and is released to the public domain. Although the code is not copyrighted, we expect you to reference the code to the extent that it helped you in your work. We further expect that this code will not be used as a whole or as a part of any commercial software. Contact the authors for proper references. This software release includes the following: The MOIL modeling package to simulate structure, dynamics, and function of biological molecules at the atomic level of detail. Note the availability of a Windows version in the present release. The LOOPP program (Linear Optimization Of Protein Potentials). A program for potential optimization and alignments. LOOPP aligns sequence to sequence, sequence to structure, and structure to structure. It further enables the optimization of potentials and scoring functions for the above mentioned applications. The ECEPPAK package. A set of programs based on the ECEPP/3 force field used to study the conformational properties of polypeptides and proteins. Among others, ECEPPAK includes computational tools to carry out global conformational searches at the all-atom level. The ANALYZE package to classify conformations obtained from a global search into families and compute conformational characteristics such as RMS deviations and interproton distances. It can also estimate the statistical weights of the conformations by fitting the theoretically calculated average NOE intensities and coupling constants to the respective experimental data. For additional information and to download the software, please go to http://www.tc.cornell.edu/reports/NIH/resource/CompBiologyTools/ The Parallel Processing Resource for Biomedical Scientists at the Cornell Theory Center receives funding from the National Center for Research Resources at NIH. From chemistry-request@server.ccl.net Fri Jul 23 00:16:13 1999 Received: from neon.chem.ucla.edu (neon.chem.ucla.edu [128.97.35.251]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA07856 for ; Fri, 23 Jul 1999 00:16:12 -0400 Received: from localhost (kuwata@localhost) by neon.chem.ucla.edu (8.8.0/8.8.0) with SMTP id VAA26919 for ; Thu, 22 Jul 1999 21:19:45 -0700 (PDT) X-Authentication-Warning: neon.chem.ucla.edu: kuwata owned process doing -bs Date: Thu, 22 Jul 1999 21:19:45 -0700 (PDT) From: Keith Kuwata Reply-To: Keith Kuwata To: chemistry@server.ccl.net Subject: GUGA in MOLCAS 4.0 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am attempting a MRCI calculation using MOLCAS 4.0. My system has 60 basis functions. I already have the CASSCF wave function (from RASSCF. Running MOTRA, I can freeze the four lowest MOs, and delete the four highest MOs, without (apparent) problem. But when I try running GUGA using the following input file... &GUGA &END Electrons 23 Spin 2 Inactive 12 Active 7 Reference 10 7 22u2000 22u0200 22u0ud0 22u0020 2uud200 2uud020 20u2200 20u2ud0 20u2020 02u2002 End of Input the job crashes with the message NUMBER OF VERTICES EXCEEDS 299 Does anyone have any idea what this means, and what I can do to fix this? Much thanks, Keith Kuwata From chemistry-request@server.ccl.net Fri Jul 23 09:23:54 1999 Received: from wicc.weizmann.ac.il (wicc.weizmann.ac.il [132.77.4.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10937 for ; Fri, 23 Jul 1999 09:23:53 -0400 Received: from winston.weizmann.ac.il (winston.weizmann.ac.il [132.76.57.114]) by wicc.weizmann.ac.il (8.9.3/8.9.3) with SMTP id QAA17422; Fri, 23 Jul 1999 16:16:25 +0300 (IDT) Received: from localhost by winston.weizmann.ac.il (5.65v3.2/1.1.10.5/29Jan97-0635PM) id AA24102; Fri, 23 Jul 1999 16:18:15 +0300 Date: Fri, 23 Jul 1999 16:18:15 +0300 (IDT) From: "Jan M.L. Martin" X-Sender: comartin@winston.weizmann.ac.il To: "E. Lewars" Cc: chemistry@ccl.net Subject: Re: CCL:TIMES FOR CALCULATIONS OVER THE YEARS--SOME ANSWERS In-Reply-To: <199907220235.WAA17393@alchemy.chem.utoronto.ca> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 21 Jul 1999, E. Lewars wrote: > The Summer 1993 edition of Gaussian NEWS says: > Approx. times for single-point RHF/6-31G* calc on sym-triamino-trinitro- > benzene (300 basis functions): > > Polyatom (ca. 1967) on CDC 1604 200 years (if it would run at all) > G80 on VAX 11/780 1 week (if it would run at all) > G88 on Cray Y-MP 1 hr > on IBM RS/6000 4.5 hr > (Model 550) > G92 on Cray Y-MP 9 min > on Cray C90 4.5 min > on IBM RS/6000 1 hr > on 486 DX/50 20 hr > (a PC) > ------ > (G98 550 MHz Pentium III ??? --EL) G98 on Alpha EV6 500 MHz 17 min (converged to 1D-8) JM PS: that's only 282 basis functions for 6-31G*. 6-31G** would have been 300. > > > In "The Development of Computational Chemistry in the United States", > by J. D. Bolcer and R. B. Hermann, Chapter 1 in _Reviews in Computational > Chemistry_, Vol 5 (1994), it is said (page 12) that computers in 1989 were > 100 000 (10^5) times faster than in 1959 [Coulson, speaking in 1959 + > 30 years]. > > E. Lewars > > ====================================================== > > -= 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 > > > > > > --------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/IL-76100 Rechovot/ISRAEL Email: comartin@wicc.weizmann.ac.il Phone: +972(8)9342533 Web site: http://theochem.weizmann.ac.il/ FAX: +972(8)9344142 *** finger comartin@winston.weizmann.ac.il for PGP public key *** -- kol ha`olam kulo gesher tzar meod v'ha`ikar lo l'hitpached klal -- From chemistry-request@server.ccl.net Fri Jul 23 11:10:32 1999 Received: from mtiwmhc05.worldnet.att.net (mtiwmhc05.worldnet.att.net [204.127.131.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11367 for ; Fri, 23 Jul 1999 11:10:32 -0400 Received: from dell ([153.35.224.67]) by mtiwmhc05.worldnet.att.net (InterMail v03.02.07.07 118-134) with SMTP id <19990723150454.RRUO5731@dell> for ; Fri, 23 Jul 1999 15:04:54 +0000 Message-Id: <3.0.6.32.19990723080257.008adbd0@postoffice.worldnet.att.net> X-Sender: davidgallagher@postoffice.worldnet.att.net X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 23 Jul 1999 08:02:57 -0700 To: From: David Gallagher Subject: MOPAC for d-block? In-Reply-To: <00a301bed424$ce8386f0$1793f4d4@victor.fqspl.com.pl> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA11368 Some addtional information: The new MOPAC 2000 also handles 3-D periodic systems (as well as 2-D and 1-D), and can generate band structures. Also, because of it's new linear scaling algorithms, MOPAC 2000 can handle systems in the order of 20,000 atoms. David Gallagher At 11:30 AM 7/22/99 +0200, Victor Anisimov wrote: >Thant's right. This is not a rumor. Right now MOPAC2000 supports Cu and Ag. >Fe and Pt will be released very soon. A web reference is >http://www.fqspl.com.pl/mopac2000/ > >Hope it helps. >Victor. > >========================================================================= >Victor Anisimov, PhD, Software Researcher - Computational Chemistry >FQS Poland, Palac Pugetow, ul. Starowislna 13-15, 31-038 Krakow, Poland >Email: victor@fqspl.com.pl Tel.(+48 12) 429 4345 Fax(+48 12) 429 6124 >========================================================================= > > >-----Original Message----- >From: Scott.L.Owens@bnfl.com >To: chemistry@ccl.net >Date: 22 èþëÿ 1999 ã. 11:12 >Subject: CCL:MOPAC for d-block? > > >>I was led to believe that there is a version of MOPAC which is able to >>handle d-block elements but have been unable to find any references on the >>web, does anyone know anything about this or have the voices in my head >>started again! >>Also, is anyone aware of a semi-empirical code which is available which >>deals with 3-D periodic systems. >> >>Scott Owens >>BNFL Research and Technology >>slo1@bnfl.com >> > > > > >-= 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 Fri Jul 23 17:03:27 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA15413 for ; Fri, 23 Jul 1999 17:03:27 -0400 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.14]) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id QAA23776 for ; Fri, 23 Jul 1999 16:59:46 -0400 (EDT) Date: Fri, 23 Jul 1999 16:59:44 -0400 (EDT) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: CHEMISTRY@ccl.net Subject: Re: Reference on potential energy surface? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Maybe I should be a little more specific. I located a second order saddle point on one potential surface. However, in real chemical problem, the system will always take the minimum pathway. I have not heard any talk about second order saddle point although the same problem was met by another group in the reaction model. So I am trying to rationlize the second order saddle point relate to real chemical world (for example some sort of thing like bifurcation, although this is not the case for this particular term). Could anyone refer me any theoretical work on second order saddle point on potential surface? Thanks a lot in advance. Wei Quan On Thu, 22 Jul 1999, WeiQuan Tian wrote: > Dear CCLers: > > Does anybody know the most recent references (paper, review and whatever) > on potential energy hypersurface? > > Thanks for any hints, > > Wei Quan Tian > > > > > > > > >