From owner-chemistry@ccl.net Wed May 22 05:48:54 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA10240; Wed, 22 May 1996 05:45:49 -0400 (EDT) Received: from arwen.unibe.ch for bennett@ubeclu.unibe.ch by bedrock.ccl.net (8.7.5/950822.1) id FAA26092; Wed, 22 May 1996 05:45:42 -0400 (EDT) Message-Id: Date: Wed, 22 May 96 11:43:33 +0100 From: "Frederick R. Bennett" Subject: Diatomics etc. To: chemistry@ccl.net X-Mailer: VersaTerm Link v1.1 Hi All, this request does not directly have anything to do with computational chemistry, but it does pertain to information that computational chemists may have. I am aware of reference books like Huber & Herzberg that table spectroscopic constants for diatomic molecules and ions, and also contain extensive references to the experimental source of the data. This is potentially useful to me, but I am more interested in the actual, non reduced spectroscopic data such as rotational constants and energies of individual vibrational levels. To this end, does anyone know of some reference material that may table this data. I know that it is possible to take the reduced spectroscopic constants and determine the information that I am after, but it is not the most accurate method, and furthermore, I am concerned with estimated errors in the experimental data. The other thing I already know is that I could look up the related references from H&H and research the data first hand (which I may eventually have to do), but I am interested in a large number of systems. With some of the references being to papers in old Journals or cited as reference material themselves, it would be very time consuming and costly for me to accumulate all this material. All the Best Frederick Bennett. =============================================================================== Frederick R. Bennett Papernet Address: Institut Fur anorganische, analytische und physikalische Chemie Freierstrstrasse 3 CH-3000 Bern 9 Switzerland Mouthnet Address: [41] (031) 631 4231 Faxnet Address [41] (031) 631 3994 Internet Address: bennett@ubeclu.unibe.ch =============================================================================== From owner-chemistry@ccl.net Wed May 22 09:48:56 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id JAA12820; Wed, 22 May 1996 09:23:33 -0400 (EDT) Received: from hermes.fundp.ac.be for ooms@couperin.scf.fundp.ac.be by bedrock.ccl.net (8.7.5/950822.1) id JAA27604; Wed, 22 May 1996 09:23:02 -0400 (EDT) Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; (5.65v3.2/1.1.8.2/14Dec95-0443PM) id AA27460; Wed, 22 May 1996 15:25:19 +0200 Received: from cms-mac5.scf.fundp.ac.be by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA28426; Wed, 22 May 1996 14:45:53 +0200 Date: Wed, 22 May 1996 14:45:53 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: ooms@couperin.scf.fundp.ac.be (ooms) Subject: Dielectric Constant Gradient Dear readers, We are trying to modelise a GPCR(dopaminergic) by molecular mechanics and molecular dynamics. We would like to perform the calculations with the DC corresponding to the biological medium surrounding this type of proteins. Unfortunately, we didn't find any informations on this topic. Another solution would be to perform the calculations with a DC gradient. We wonder if the Discover program from Biosym/MSI can perform this type of job or if there are another molecular mechanics and molecular dynamics packages which could perform this type of study. We will summarize all the answers. Best regards, Audrey --------------------------------------- Ooms Frederic Faculte Universitaire Notre-Dame de la Paix Laboratoire de Chimie Moleculaire Structurale Rue de Bruxelles 61 B-5000 Namur (BELGIUM) Tel : 32(81) 724569 - Fax : 32(81) 724530 e-mail :ooms@scf.fundp.ac.be From rosas@irisdav.chem.vt.edu Wed May 22 13:48:59 1996 Received: from irisdav.chem.vt.edu for rosas@irisdav.chem.vt.edu by www.ccl.net (8.7.5/950822.1) id NAA16933; Wed, 22 May 1996 13:47:55 -0400 (EDT) Received: by irisdav.chem.vt.edu (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id NAA15903; Wed, 22 May 1996 13:46:47 -0400 From: "Victor M. Rosas Garcia" Message-Id: <9605221346.ZM15901@irisdav.chem.vt.edu> Date: Wed, 22 May 1996 13:46:42 -0400 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: modeling of phosphonates... Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everybody, Is there anyone out there modeling phosphonates? I'd like to discuss some experiences (both good and bad) I've had. Comments about the appropriateness of any method (molecular mechanics, semiempirical and ab initio) are welcome. I'm particularly interested in modeling including solvent effects. Victor -- ----------------------------------------------------------------------- Victor M. Rosas Garcia * "How can we contrive to be rosas@irisdav.chem.vt.edu * at once astonished at the Virginia Tech doesn't necessarily share * world and yet at home in it?" the opinions you just read. * G. K. Chesterton ----------------------------------------------------------------------- From rysio@chemul.uni.lodz.pl Wed May 22 13:59:23 1996 Received: from chemul.uni.lodz.pl for rysio@chemul.uni.lodz.pl by www.ccl.net (8.7.5/950822.1) id NAA16816; Wed, 22 May 1996 13:29:43 -0400 (EDT) Received: from nazar.uni.lodz.pl by chemul.uni.lodz.pl with SMTP (5.65/25-eef) id AA03922; Wed, 22 May 96 19:29:42 +0200 Date: Wed, 22 May 96 19:29:42 +0200 Message-Id: <9605221729.AA03922@chemul.uni.lodz.pl> X-Mailer: NCSA Mosaic/2.0 (Windows x86) X-Url: From: rysio@chemul.uni.lodz.pl (Ryszard B. Nazarski) To: chemistry@www.ccl.net Subject: MM2 / 13C NMR studies Dear members of CCL, I'm interested in stereochemical assignment of isomeric organic systems based on joint application of MM2 (or MM3) calculations and 13C NMR spectroscopy results, especially using the chemical shift differences (gamma-effects). Does anyone know the references? I would be happy about every suggestion concerning this. All replies are highly acknowledged! I will summarise to the net all the important answers. Best regards, Richard ******************************************************************* * UUUU * * UU UU Ryszard B. Nazarski, Ph.D. * * UU UU LLLL * * UU UU LL LL Department of Organic Chemistry * * UU UU LL University of Lodz * * UUUU LL Narutowicza 68, 90-136 Lodz, Poland * * LL LL E-mail: rysio@chemul.uni.lodz.pl * * LLLL * *******************************************************************  From mecolv@california.sandia.gov Wed May 22 15:49:01 1996 Received: from california.sandia.gov for mecolv@california.sandia.gov by www.ccl.net (8.7.5/950822.1) id OAA18132; Wed, 22 May 1996 14:51:18 -0400 (EDT) Received: (from mecolv@localhost) by california.sandia.gov (8.7.3/1.15) id LAA08307; Wed, 22 May 1996 11:51:12 -0700 Date: Wed, 22 May 1996 11:51:12 -0700 From: mecolv@california.sandia.gov (colvin michael e) Message-Id: <199605221851.LAA08307@california.sandia.gov> To: rosas@irisdav.chem.vt.edu CC: chemistry@www.ccl.net In-reply-to: <9605221346.ZM15901@irisdav.chem.vt.edu> (rosas@irisdav.chem.vt.edu) Subject: Re: CCL:modeling of phosphonates... Hi Victor, My group has been doing ab initio and MD simulations on both small phosphonates, phosphonate-backbone DNA From heather@xhost1.tripos.com Wed May 22 16:49:01 1996 Received: from gatekeeper.tripos.com for heather@xhost1.tripos.com by www.ccl.net (8.7.5/950822.1) id QAA19147; Wed, 22 May 1996 16:11:18 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id PAA24830 for ; Wed, 22 May 1996 15:11:27 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma024828; Wed May 22 15:11:12 1996 Received: from xhost1.tripos (xhost1.tripos.com [192.160.145.212]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id PAA00257 for ; Wed, 22 May 1996 15:10:40 -0500 Received: by xhost1.tripos (940816.SGI.8.6.9/5.6) id PAA02354; Wed, 22 May 1996 15:10:40 -0500 Date: Wed, 22 May 1996 15:10:40 -0500 From: heather@xhost1.tripos.com (Heather Hunter) Message-Id: <199605222010.PAA02354@xhost1.tripos> To: CHEMISTRY@www.ccl.net Subject: Chemistry Workshop/Tripos Free Chemistry Workshop: Chemical Discovery on Your PC When? June 5, 1996 1:30 to 4:30pm Where? Chicago, IL O'Hare Marriott Hotel Refeshments will be served How do I register? E-mail: mcain@tripos.com This is an applications-based workshop that will discuss a range of desktop software that faciliate chemical discovery on the personal computer. You will learn more about new technologies for: * chemical property prediction * molecular structure analysis * accurate energy calculations * advanced molecular graphics The workshop places high emphasis on an easy to use system of integrated modules that allow chemists to focus on the chemistry problems at hand without getting lost in the maze of computer operating systems, file formats, etc. Other areas of discussion will include promoting team communication, investigation of new leads, and an overall approach to exploring and refining molecular models. You may register by contacting mcain@tripos.com or call Marthellen Cain at (800) 323-2960, Ext. 3242. You will be faxed or e-mailed a confirmation of your registration, directions, and other relevant information. This workshop is sponsored by Tripos, Inc. of St. Louis. We look forward to seeing you in Chicago, June 5!