From chemistry-request@server.ccl.net Thu Feb 17 01:20:01 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA00827 for ; Thu, 17 Feb 2000 01:20:00 -0500 Received: from voxopm.csc.fi (voxopm.csc.fi [128.214.248.23]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id HAA08955 for ; Thu, 17 Feb 2000 07:14:38 +0200 Date: Thu, 17 Feb 2000 07:14:36 +0200 From: Maija Lahtela To: chemistry@ccl.net Subject: QST3 in Gaussian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, We have puzzling problem with QST3 in Gaussian 98 RevA.7. We are interested in the transition state of reaction CBr3CO + HBr -> CBr3CHO + Br. As we try to optimize geometry (# P HF/6-31G(d,p) nosymm Opt=QST3 Freq Test) , we are able to locate the minimum, but the minimization does not end to that. It continues until the end of cpu-time. Have you noticed this kind of behavior in QST3 ? Thanks in advance. Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing Tekniikantie 15 a D P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@server.ccl.net Thu Feb 17 04:35:17 2000 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 EAA01682 for ; Thu, 17 Feb 2000 04:32:50 -0500 X-Pass-Through: Kazan State University network Received: from chem-50.ksu.ru (chem-50.ksu.ru [194.85.240.132]) by ecstasy.ksu.ru (8.9.3/8.9.3) with ESMTP id KAA24993 for ; Thu, 17 Feb 2000 10:59:45 +0300 (MSK) Date: Thu, 17 Feb 2000 10:59:42 +0300 From: gshamov X-Mailer: The Bat! (v1.34a) UNREG / CD5BF9353B3B7091 Reply-To: gshamov Organization: ksu X-Priority: 3 (Normal) Message-ID: <16458.000217@ksu.ru> To: chemistry@ccl.net Subject: Re: CCL:Gaussian and Windows 2000 In-reply-To: <86256887.0058A238.00@mail2.imation.com> References: <86256887.0058A238.00@mail2.imation.com> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello Glen, Wednesday, February 16, 2000, 7:10:40 PM, you wrote: GMR> Does Gaussian 98W work with Windows 2000? Yes, it works fine! Best regards, gshamov mailto:gshamov@ksu.ru From chemistry-request@server.ccl.net Thu Feb 17 07:26:56 2000 Received: from firat.bcc.bilkent.edu.tr (root@firat.bcc.bilkent.edu.tr [139.179.10.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA03251 for ; Thu, 17 Feb 2000 07:26:53 -0500 Received: from bilkent.edu.tr (fenII-106.fen.bilkent.edu.tr [139.179.97.204]) by firat.bcc.bilkent.edu.tr (8.8.8/8.8.8) with ESMTP id NAA28628 for ; Thu, 17 Feb 2000 13:22:58 +0200 (EET) Message-ID: <38ABDC5C.718A95C7@bilkent.edu.tr> Date: Thu, 17 Feb 2000 13:32:44 +0200 From: karakus Organization: Bilkent University X-Mailer: Mozilla 4.02 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: NBO Guide book Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To whom it may concern, I am a graduate student of Chemistry Department of Bilkent University, Ankara/Turkey. I felt the lack of an NBO Guide book which can help me in my studies of Computational Chemistry. But I could not reach any. Is it possible to gather information aboout this subject? Yours sincerely Huseyin Karakus From chemistry-request@server.ccl.net Thu Feb 17 09:59:19 2000 Received: from soul.helsinki.fi (soul.helsinki.fi [128.214.3.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA04154 for ; Thu, 17 Feb 2000 09:59:18 -0500 Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.9.3/8.9.3) with ESMTP id PAA12899 for ; Thu, 17 Feb 2000 15:53:50 +0200 (EET) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Thu, 17 Feb 2000 15:53:50 +0200 (EET) From: Mikael Johansson X-Sender: mpjohans@soul.helsinki.fi To: chemistry@ccl.net Subject: Viewing Turbomole IR-vibrations In-Reply-To: <38ABDC5C.718A95C7@bilkent.edu.tr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello All! I just made a little utility to convert Turbomole aoforce output to a "Gaussian94" output file, so that you can animate the calculated vibrations with for example Jmol 0.6. If anyone thinks the proggie would be useful, feel free to download it, it's freeware. It's written in Python, so you need a Python interpreter on your system. http://www.helsinki.fi/~mpjohans/aoforce2g94.py I haven't tried the output files on any other molecular vibration animators than Jmol, so if you find that it works for others why not let me know. Other comments are also welcome. Have a nice day, Mikael Johansson University of Helsinki mikael.johansson@helsinki.fi From chemistry-request@server.ccl.net Thu Feb 17 05:32:33 2000 Received: from ns.abpiotech.com (ns.apbiotech.com [192.36.117.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA01952 for ; Thu, 17 Feb 2000 05:32:32 -0500 From: enrique.carredano@eu.apbiotech.com Received: from eunotes.apbiotech.com (unverified [193.180.20.124]) by ns.abpiotech.com (Rockliffe SMTPRA 3.4.2) with SMTP id for ; Thu, 17 Feb 2000 10:27:06 +0100 Received: by eunotes.apbiotech.com(Lotus SMTP MTA v4.6.3 (778.2 1-4-1999)) id 41256888.0033BE0D ; Thu, 17 Feb 2000 10:25:09 +0100 X-Lotus-FromDomain: XYNET To: Chemistry@ccl.net Message-ID: <41256888.0033BBE1.00@eunotes.apbiotech.com> Date: Thu, 17 Feb 2000 10:25:52 +0100 Subject: CCL:Protein stability, PH and proteolitic Dear CCL'rs Does anyone know of reviews or books about protein stability? More specifically, I am interested in knowing what makes proteins and peptides stable at high PH's and against proteases. As usual, I will sumarize the answers if any. Enrique Enrique Carredano, MSc, PhD +46 (0)18 612 00 00 tel Polymer and Surface Chemistry +46 (0)18 612 01 65 direct Amersham Pharmacia Biotech +46 (0)18 612 18 44 fax Björkg 30, 751 84 Uppsala Sweden enrique.carredano@eu.apbiotech.com From chemistry-request@server.ccl.net Thu Feb 17 09:08:42 2000 Received: from mtiwmhc01.worldnet.att.net (mtiwmhc01.worldnet.att.net [204.127.131.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA03682 for ; Thu, 17 Feb 2000 09:08:42 -0500 Received: from nt ([12.67.18.120]) by mtiwmhc01.worldnet.att.net (InterMail v03.02.07.07 118-134) with ESMTP id <20000217130113.SLRI11@nt> for ; Thu, 17 Feb 2000 13:01:13 +0000 Message-Id: <4.2.0.58.20000217054753.00ac5c60@postoffice.worldnet.att.net> X-Sender: mrmopac@postoffice.worldnet.att.net X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Thu, 17 Feb 2000 05:58:10 -0700 To: CHEMISTRY@ccl.net From: "James J. P. Stewart" Subject: MOSOL Rolf Claessen asked: did anyone here use MOSOL? Is it possible to calculate heats of formation in the solid state with it? Is it more accurate than the CRYSTAL or the WIEN code? MOSOL could calculate heats of formation, but it was very slow, and not extensively used. The problem was that, for large unit cells, the computational effort in sampling k-points in the Brillouin Zone was prohibitive. There were also severe problems with the electrostatic potential calculation, that limited its use to polymers and a few simple solids. An alternative approach, using only one point in the BZ, has been put into MOPAC. Heats of formation for solids calculated using MNDO, AM1, PM3, etc., with MOPAC2000 have accuracies comparable to equivalent molecules. Jimmy Stewart ( @ @ ) .-------------oOOo----(_)----oOOo-------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: jstewart@fujitsu.com | | 15210 Paddington Circle | WWW: http://home.att.net/~MrMOPAC | | Colorado Springs CO 80921-2512 | | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .--------------------\ (----( )-------------------------------------. \_) ) / (_/ From chemistry-request@server.ccl.net Thu Feb 17 09:32:21 2000 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA03847 for ; Thu, 17 Feb 2000 09:32:21 -0500 Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3/8.9.3) with ESMTP id OAA02032 for ; Thu, 17 Feb 2000 14:25:09 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 17 Feb 00 14:28:44 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 17 Feb 00 14:28:43 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net Date: Thu, 17 Feb 2000 14:28:36 +0100 Subject: Re: CCL:PPP Method: status? Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <4DF73C41CF6@virgil.ruc.dk> E. Lewars: > Subject: the Pariser-Parr-Pople method > > Could someone with some familiarity with the PPP method please tell me: > 1) is it still used at all? Until quite recently, highly parametrized PPP models were used in the dye industry, see for instance the publications by J. Griffiths from the Dept. of Colour Chemistry and Dyeing at Leeds University (UK): - "Practical aspects of colour prediction of organic dye molecules", Dyes and Pigments, 1982, 3:211-233 - "Modern Dye Chemistry", Chemistry in Britain, 1986, 997-1000 - "Funktionelle Farbstoffe", Chemie in unserer Zeit, 1993, 12:21-31 > 2) was it used for calculation of UV spectra *at a given geometry* only, > or could it perform realistic geometry optimizations on pi-systems? The classic PPP pi-electron method is a combination of Pariser and Parr's CI model and Pople's SCF-MO model and was designed for prediction of pi-pi* electronic transitions, assuming a 'given geometry'. In order to 'perform realistic geometry optimizations' you obviously need to consider explicitly the role of the sigma-core. Several hybrid models, describing the sigma-system by a mechanical force-field model and the pi-system by a Pople-like SCF-MO method, have been proposed for the prediction of geometries and heats of formation for conjugated systems. For an account of M.J.S. Dewar's work in this field, see his book: "The Molecular Orbital Theory of Organic Chemistry", Chapter 5 ('The Pople Method'). For modern implementations, see for example the treatise by J.J. Gajewski, K.E. Gilbert, and J. McKelvey in "Advances in Molecular Modeling", 1990, 2:65-92, and lit. cited therein. > 2) what has it evolved into: what currently popular method or program > for calculating electronic spectra is an offspring of the PPP method? J.A. Pople extended his pi-electron SCF-procedure to descriptions involving all valence electrons, resulting, of course, in the all-valence NDO procedures CNDO, INDO, etc. Corresponding procedures CNDO/S and INDO/S were developed and parametrized for the prediction of electronic transitions. Today, these procedures have essentially replaced the classic PPP method. The most popular model in this field is probably ZINDO/S, developed by the late M.C. Zerner and his group in Florida; ZINDO/S is included, for example, in the current versions of HyperChem and Gaussian. Yours, Jens >--< PS. One beauty of the standard PPP method is the presence in this model of perfect orbital and state 'pairing symmetry' for alternant hydrocarbons. All-valence NDO procedures like CNDO/S and INDO/S break down this symmetry; however, the breakdown tends to be too strong, sometimes with unfortunate consequences for the predicted transitions. See Spanget-Larsen: Theor. Chem. Acc. 1997, 98:137-153. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Thu Feb 17 11:43:12 2000 Received: from lambda.inrs.uquebec.ca (lambda.inrs.uquebec.ca [207.162.3.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04991 for ; Thu, 17 Feb 2000 11:43:11 -0500 Received: from iaf.uquebec.ca ([207.162.6.37]) by lambda.inrs.uquebec.ca (Netscape Messaging Server 3.62) with ESMTP id 337 for ; Thu, 17 Feb 2000 10:35:40 -0500 Message-ID: <38AC17C3.C9AC6E64@iaf.uquebec.ca> Date: Thu, 17 Feb 2000 10:46:11 -0500 From: "Jianhui Wu" X-Mailer: Mozilla 4.5 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Summary: Dock4.0 + InsightII Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, A couple days ago, I asked a question about using InsightII to assign ligand charges for Dock4.0. From the responses I got, people use CVFF and Amber charges. Moreover, I was told that we can get charges that is pretty similar to Gasteiger charges by using Cdiscover and ESFF (just do the partial charge fix). I has been fortunate to have InsightII to play with although I do not have access to Sybyl. Regarding the ``orientation tried = 0 `` question, it still puzzle me. Probably, the DOCK find the ligand is so different with the binding site, it simply refuse to waste CPU on it. This is my guess! If you know why, please share. I would like to thank Thomas Huebner, Irene Nobeli and Elizabeth Yuriev for their help. Please find their responses as follow. Regards, Jian Hui Wu jianhui_wu@iaf.uquebec.ca ************************************** Original Question: Dear all, (1). Assigning charges using insightII I am using DOCK 4.0.1. Unfortunately, I have to use InsightII instead of Sybyl to assign charges for ligands. My question is what forcefield is more suitable for DOCK 4.0.1? The receptor is assigned with Amber charge. However, it is very difficult to assign Amber charge for a large database (organic compounds) automatically. Therefore, I try to use CVFF (consistent-valence forcefield). The docking result is reasonable. However, I do not like the idea to mix two forcefield in one calculation. (CVFF charge and Amber charge are derived quite differently). At second thoughts, I might just go on doing it as far as the result is good. But I am really not sure about it. Any suggestion would be greatly appreciated. By the way, regarding Gasteiger charges computed by Sybyl, is there freeware that can produce similar charges at similar speed? (2). Orientation tried 0, Orientation score 0, why? Again, it is DOCK 4.0.1. When I dock a single ligand, I get a message that 0 orientation was tried and 0 orientation was scored (in fact, it happens a dozens times to me now). Yes, the ligand is small related to the binding site defined. I thought this is the reason for that until I encounter an even smaller molecule which DOCK processed it and scored it. How come DOCK kick that first molecule out without even try one orientaion? (The structure is correct. The min & max heavy atoms are correctly set). Thanks a lot for your help. Responses: *********************************** (1)Thomas Huebner > >.... > reasonable. However, I do not like the idea to mix two forcefield > in one calculation. (CVFF charge and Amber charge are derived > quite differently). What makes you think they are so different? >>(PS: It seems that Amber charges involve ESP, ab initio calculation. >>CVFF is derived by fitting to crystal properties. Here, we are talking >>about the old Amber charge. According to the MSI FAQs webpage, >>http://www.msi.com/support/discover/forcefield/librarychg.html >>it give me the above impression. However, I must admit that I did read >>Amber forcefield paper and do NOT read the CVFF paper yet. JH Wu) > > By the way, regarding Gasteiger charges computed by Sybyl, is > there freeware that can produce similar charges at similar speed? >From your remark on the misfortune of having to use Insight, I conclude that you somehow might have access to Discover as well. If so, using cdiscover (Discover_3 in the module list) and esff you will do the "Partial_Charges Fix" with method that is pretty similar to Gasteiger, ie. smoothing out EN's. ************************************************************ (2)Irene Nobeli I am by no stretch of the imagination an expert in DOCK, but I am currently using DOCK4 and I have encountered some of your problems. Like you, I have only InishgtII available to me, and hence, I cannot use the suggested Gasteiger charges. However, I used cvff, and the results are not bad at all, so for all it is worth, this is my experience. Since AMBER was not developed for small molecules, and the DOCK manual suggests the use of AMBER charges, it seems that mixing of the forcefields is inevitable. What I had found more worrying was that InsightII assigns the old AMBER charges which were supposed to be used in conjuction with a hydrogen bond term. However, I did replace those charges with the ones from Cornell et al (the new AMBER forcefield) and the results did not change qualitatively. Later on I was told that Sybyl also assigns the old charges (although I am not sure about this, as I did not check myself) and hence this problem is not specific to InsightII. As for your second question it seems like the orient_ligand parameter was set to "no"...If this is not the case, then perhaps you can e-mail me the "dock.in" file where all parameters are set and I could have a look..no promises though!! ...... ************************************************* (3)Elizabeth Yuriev Hi Jianhui, Jianhui Wu wrote: > I am using DOCK 4.0.1. Unfortunately, I have to use InsightII > instead of Sybyl to assign charges for ligands. My question is > what forcefield is more suitable for DOCK 4.0.1? According to DOCK manual and literature, charges on ligands should be Gasteiger-Marsili and atom types should be Tripos/Sybyl. I am dealing with peptide ligands and so I am using AMBER charges. In a recent paper (Proteins, 1999, 36, 1-19) Kuntz et al talks about atomic charge effect on the docking results and using AMSOL charges. > By the way, regarding Gasteiger charges computed by Sybyl, is > there freeware that can produce similar charges at similar speed? I looked around and found none. Please let me know if you are more lucky. > (2). Orientation tried 0, Orientation score 0, why? I had similar problems, but with conformations. Sometimes, changing clash_overlap helped. Again, if you get a solution, please share. sincerely, Elizabeth ***************************************************** E.O.F From chemistry-request@server.ccl.net Thu Feb 17 11:28:06 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04895 for ; Thu, 17 Feb 2000 11:28:06 -0500 Received: from ariya430 (ariya430.Chem.McGill.CA [132.206.175.28]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id KAA16743; Thu, 17 Feb 2000 10:22:27 -0500 (EST) Message-Id: <200002171522.KAA16743@sirocco.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: karakus@Bilkent.EDU.TR Date: Thu, 17 Feb 2000 10:22:27 -0500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:NBO Guide book CC: chemistry@ccl.net Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Dear Huseyin, I do recommend you article by Frank Weinhold 'Natural bond orbital methods' published in Encyclopedia of computational chemistry; Schleyer, P. v. R., Ed.; John Wiley and Sons: Chichester, 1998; Vol. 3rd; pp 1792-1811, and papers cited therein (especially early ones: Foster, J. P.; Weinhold, F. J. Amer. Chem. Soc. 1980, 102, 7211-7218; Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.). Maybe you will find some interesting on his web page: http://www.chem.wisc.edu/faculty/weinhold.html Regards, Alexei ------------------------- Dr. Alexei Khalizov Departments of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 From chemistry-request@server.ccl.net Thu Feb 17 10:41:30 2000 Received: from smtpsrv1.isis.unc.edu (smtpsrv1.isis.unc.edu [152.2.1.138]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA04602 for ; Thu, 17 Feb 2000 10:41:30 -0500 Received: from login1.isis.unc.edu (viggan@login1.isis.unc.edu [152.2.1.98]) by smtpsrv1.isis.unc.edu (8.9.3/8.9.1) with ESMTP id JAA11552; Thu, 17 Feb 2000 09:36:02 -0500 (EST) Received: (from viggan@localhost) by login1.isis.unc.edu (8.9.3/8.9.3) id JAA94808; Thu, 17 Feb 2000 09:36:01 -0500 Date: Thu, 17 Feb 2000 09:36:01 -0500 (EST) From: Ganesh Ethiraj X-Sender: viggan@login1.isis.unc.edu To: Daniel Severance cc: "'chemistry@ccl.net'" Subject: Re: In-Reply-To: <15189A4705A8D31189B700805F85410B05EADD@sdnt1> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, The issue can be classified under DeNovo Drug Design. In your case you have a good starting point....you have a series of structures with their activities....one approach is to do QSAR analysis where the descriptors have meaningful chemically interpretation say the descriptors are electronic properties of the system. Another approach is to do pharmacophore analysis and correlate the results to available biological activity data.....the issue is more suitable for the module DISCO available from Sybyl or to Catalyst available from MSI......most groups involved in drug discovery research attempt....DeNovo Drug Design approaches. Ganesh On Wed, 16 Feb 2000, Daniel Severance wrote: > Hi, > Does anyone have a summary of what research groups are working on > computational methods for dealing with things where no structures are known? > I.e., given the structures of a series of small molecules and their > activities, trying to infer something about what interactions must be > important? > Also, for those of you who may have hired people to work on these kinds > of problems - what background have you found is best (assuming they did > something different as a student). Thanks. > Feel free to e-mail me directly and I'll summarize to the list. > Dan > ____________________________________________________ > Daniel L. Severance Ph.D. phone (858) 558 2871 > Computational Chemistry fax (858) 558 2872 > ACADIA Pharmaceuticals > 3911 Sorrento Valley Boulevard > San Diego CA 92121-1402 USA > > dseverance@acadia-pharm.com > www.acadia-pharm.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 Thu Feb 17 17:20:53 2000 Received: from mail3.doit.wisc.edu (mail3.doit.wisc.edu [144.92.9.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA06481 for ; Thu, 17 Feb 2000 17:20:52 -0500 Received: from [128.104.71.134] by mail3.doit.wisc.edu id PAA48256 (8.9.1/50); Thu, 17 Feb 2000 15:15:20 -0600 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: sfeldgus@students.wisc.edu Message-Id: Date: Thu, 17 Feb 2000 15:15:11 -0600 To: chemistry@ccl.net From: Steven Feldgus Subject: Looking for VB software. Hello all, I'm searching for programs to perform ab initio Valence Bond computations. I know about a few programs (such as TURTLE), but can't find any way to actually get a hold of them. I found the TURTLE manual and home page, but no code or executables. Does anyone know of freely available VB programs and where they are available? Thanks, Steve Feldgus Dept. of Chemistry University of Wisconsin - Madison