From thys@uia.ua.ac.be Tue Dec 10 03:52:19 1996 Received: from inch.uia.ac.be for thys@uia.ua.ac.be by www.ccl.net (8.8.3/950822.1) id DAA27488; Tue, 10 Dec 1996 03:50:40 -0500 (EST) Received: by inch.uia.ac.be; (8.7.1/1.1.8.2/22Feb95-0943AM) id JAA15561; Tue, 10 Dec 1996 09:47:08 +0100 (MET) Date: Tue, 10 Dec 1996 09:47:08 +0100 (MET) From: Gerd Thys X-Sender: thys@inch.uia.ac.be To: CCL Subject: AM1/PM3/MNDO parameters for Fe and Ni? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, A colleague of mine is looking for semiempirical parameters (AM1,PM3 and/or MNDO) for Fe and Ni. I already searched the CCL archives but the only thing I found were similar questions... no answers. Thanks in advance Gerd ---------------------------------------------------------------------------- Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html BELGIUM ---------------------------------------------------------------------------- From Eugenia.Migliavacca@ict.unil.ch Tue Dec 10 03:59:38 1996 Received: from unilmta3.unil.ch for Eugenia.Migliavacca@ict.unil.ch by www.ccl.net (8.8.3/950822.1) id DAA27461; Tue, 10 Dec 1996 03:33:06 -0500 (EST) Message-Id: <199612100833.DAA27461@www.ccl.net> Received: from pcbep5005c.unil.ch by unilmta3.unil.ch with SMTP inbound; Tue, 10 Dec 1996 09:32:14 +0100 X-Sender: emigliav@ulys.unil.ch X-Mailer: Windows Eudora Version 2.1.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 10 Dec 1996 09:34:44 +0100 To: Computational Chemistry Mailing List From: Jenny Subject: Summary:radical cations in solution(2) Dear CCLers, I thank Ernest Chamot for the useful information. I have submitted the following query: >I am interested in the calculation of minimum energy conformations of a radical cation (17 heavy atom: C, O, N) in solution (water). >Can continuum solvation models be used to investigate geometries and relative energies of different conformers? >Is AMSOL a good choice? third reply I think you're in luck! It turns out that the newer continuum solvation models, (those that realistically model charges at the solvent accessible surface instead of just assuming a spherical cavity) are capable of reproducing some subtle effects of solvation, including geometry changes that would seem to require explicit solvent-solute interaction. For your particular interest, ie. radical ions, Cramer and Truhlar's solvation models (SM2 and later, in AMSOL) have proven particularly effective, as has Klamt's COSMO model (in MOPAC 93). Chris Cramer and Sue Barrows had a paper in the first Electronic Computational Chemistry Conference, "Predicting Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution," in which the charge distribution and geometries of the nitro groups in the radical anions of various polynitroaromatics were correctly predicted to differ from "gas" phase modeling, and reproduced experimental reduction patterns. This has subsequently been published as: University of Minnesota Supercomputer Institute Research Report UMSI 96/112 May 1996; Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution; S. Barrows, C. Cramer, D. Truhlar, M. Elovitz, & E. Weber I reproduced the calculations in the ECCC paper with the COSMO model in MOPAC 93 and found it to work just as well as SM2 on the radical anions. Henry Rzepa has also used the COSMO model to calculate redox potentials by modeling solvated quinones and hydroquinones: H. Rzepa & G. Suner, J. Chem. Soc., Chem. Comm. 1743 (1993) Hopefully, success in modeling solvated radical anions will translate in to success in modeling radical cations as well. Good luck. EC --- Ernest Chamot Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@xnet.com http://www.xnet.com/~chamotlb Best Regards Jenny Migliavacca Institut de Chimie Therapeutique Ecole de Pharmacie Universite de Lausanne CH-1015 Dorigny-Lausanne Tel: 021 / 692.45.29 Fax: 021 / 692.45.05 Email: Eugenia.Migliavacca@ict.unil.ch From teuler@idris.fr Tue Dec 10 08:52:25 1996 Received: from lumiere.idris.fr for teuler@idris.fr by www.ccl.net (8.8.3/950822.1) id IAA29226; Tue, 10 Dec 1996 08:17:25 -0500 (EST) Received: from mira.idris.fr (teuler@mira.idris.fr [130.84.12.100]) by lumiere.idris.fr (8.8.4/8.8.4) with ESMTP id OAA02145 for ; Tue, 10 Dec 1996 14:16:40 +0100 Received: (from teuler@localhost) by mira.idris.fr (8.8.4/8.8.4) id OAA38956; Tue, 10 Dec 1996 14:16:38 +0100 Message-Id: <199612101316.OAA38956@mira.idris.fr> X-Mailer: exmh version 1.6.9 8/22/96 To: CHEMISTRY@www.ccl.net Subject: Summary: Semi-empirical parameters for Calcium and other elements Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Tue, 10 Dec 96 14:16:38 +0100 From: Jean-marie Teuler Dear CCLers, A recent question has reminded me that I still have not sent my summary to the list. I apologize for the delay. My original question was : >| There was recently a question (and an answer) on this list for references to >| parameters for element Mg to be used with Mopac. >| >| One of my users has the same question regarding element Ca. >| >| Are there any published semi-empirical parameters for calcium ? I have received a few answers. Thanks to all who responded. ==> Ray Crawford told me that : >| Spartan's impementation of PM3 allows for Ca. ==> Andrey Blizniuk gave me a reference to published parameters for Ca : >| Paramaters for Ca in MNDO have been published in >| Zh. Strukt. Khim., 1988, 29(5), pp.156-157 (pages as in Russian >| version). ==> Jianguo Yu directed me to the FTP server of Wavefunction Inc. (ftp.wavefun.com) in which he has deposited the parameters which he has computed : >| I have optimized the Ca parameters based on PM3. The parameters is in >| WAVEFUNCTION, INC.'s FTP site. If you want more details about this, please >| contact us. and indeed I found the parameters I was looking for in the pub/PARAMS directory, file "params.PM3" (other parameters exist for different hamiltonians such as MNDO, AM1 etc). Truly, Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | | CNRS-IDRIS | Messagerie : teuler@idris.fr | | Batiment 506 | | | B.P. 167 | | | 91403 Orsay Cedex | | | France | Telecopie : (33) (1) 69.85.37.75 | \--------------------------------------------------------/ From cdac.ernet.in!sundar@parcom.ernet.in Tue Dec 10 09:52:22 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!sundar@parcom.ernet.in by www.ccl.net (8.8.3/950822.1) id JAA29550; Tue, 10 Dec 1996 09:10:59 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id TAA20932 for CHEMISTRY@www.ccl.net; Tue, 10 Dec 1996 19:45:42 +0530 (GMT+05:30) >Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA24067; Tue, 10 Dec 96 19:43:11+050 Received: from parcom by sangam.ncst.ernet.in; Tue, 10 Dec 1996 19:45 GMT Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA24067; Tue, 10 Dec 96 19:43:11+050 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA18390; Tue Dec 10 19:16:50 1996 (GMT + 0530) Date: Tue, 10 Dec 1996 19:16:49 +0530 (IST) From: V Sundararajan To: CHEMISTRY@www.ccl.net Subject: Car-Parrinello Code Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL friends, I would greatly appreciate information regarding Car-Parrinello code available in the public domain. I am interested in Silicon cluster simulation having about 100 atoms. Thanks in advance, sundar ---------------------------------------------------------------------- V. Sundararajan, Applications group Centre for Development of Advanced Computing Pune University Campus, Pune 411 007 Phone: 352461/79/83/84 Ext 341/342 Direct 370098 Fax : +91 212 357551 e-mail: sundar@cdac.ernet.in ---------------------------------------------------------------------- From jose@zeus.uncor.edu Tue Dec 10 10:52:30 1996 Received: from zeus.uncor.edu for jose@zeus.uncor.edu by www.ccl.net (8.8.3/950822.1) id KAA05161; Tue, 10 Dec 1996 10:40:45 -0500 (EST) Received: by zeus.uncor.edu; id AA00870; Tue, 10 Dec 1996 12:45:48 -0200 Sender: jose@zeus.uncor.edu Message-Id: <32AD7799.41C6@zeus.uncor.edu> Date: Tue, 10 Dec 1996 12:45:46 -0200 From: "Dr. Jose Santiago Duca (h)" Organization: INFIQC - Dpto Qca Organica - Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba - Agencia Postal 4 - CC 61 (5016) - Cordoba - ARGENTINA - tel.: +54-51-33-4170 / +54-51-33-4173 fax: +54-51-33-4174 X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V3.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: jose@zeus.uncor.edu Subject: HELP: differential equation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters: I am here again to ask about *any* way to solve the following differential equation dP1/dt k1 (R10-P1)(k2-k21 P1-k21 P2+k21 R10+k21 R20) -------- = ---------------------------------------------- dP2/dt k2 (R20-P2)(k1-k12 P1-k12 P2+k12 R10+k12 R20) P1 and P2 are functions of time (t) and also P1=f(P2) and P2=f(P1) [in fact, THIS is the point I need to solve!!], whereas k1, k2, k12, k21, R10 and R20 are constants. So, could anybody help me to find the solution in order to get the expression of P1 as function of P2 (or viceversa)?? I have been trying with Mathematica 2.02 with no success, so any helpful comment will be welcome. Thank you very much in advance, Jose -- Dr. Jose Santiago Duca (h) e-mail: jose@zeus.uncor.edu URL: http://zeus.uncor.edu/jsd/jsd.htm From jose@zeus.uncor.edu Tue Dec 10 11:08:46 1996 Received: from zeus.uncor.edu for jose@zeus.uncor.edu by www.ccl.net (8.8.3/950822.1) id KAA05161; Tue, 10 Dec 1996 10:40:45 -0500 (EST) Received: by zeus.uncor.edu; id AA00870; Tue, 10 Dec 1996 12:45:48 -0200 Sender: jose@zeus.uncor.edu Message-Id: <32AD7799.41C6@zeus.uncor.edu> Date: Tue, 10 Dec 1996 12:45:46 -0200 From: "Dr. Jose Santiago Duca (h)" Organization: INFIQC - Dpto Qca Organica - Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba - Agencia Postal 4 - CC 61 (5016) - Cordoba - ARGENTINA - tel.: +54-51-33-4170 / +54-51-33-4173 fax: +54-51-33-4174 X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V3.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Cc: jose@zeus.uncor.edu Subject: HELP: differential equation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters: I am here again to ask about *any* way to solve the following differential equation dP1/dt k1 (R10-P1)(k2-k21 P1-k21 P2+k21 R10+k21 R20) -------- = ---------------------------------------------- dP2/dt k2 (R20-P2)(k1-k12 P1-k12 P2+k12 R10+k12 R20) P1 and P2 are functions of time (t) and also P1=f(P2) and P2=f(P1) [in fact, THIS is the point I need to solve!!], whereas k1, k2, k12, k21, R10 and R20 are constants. So, could anybody help me to find the solution in order to get the expression of P1 as function of P2 (or viceversa)?? I have been trying with Mathematica 2.02 with no success, so any helpful comment will be welcome. Thank you very much in advance, Jose -- Dr. Jose Santiago Duca (h) e-mail: jose@zeus.uncor.edu URL: http://zeus.uncor.edu/jsd/jsd.htm From jtgolab@amoco.com Tue Dec 10 11:15:51 1996 Received: from interlock.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id JAA00516; Tue, 10 Dec 1996 09:53:05 -0500 (EST) Received: by interlock.amoco.com id AA18769 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 10 Dec 1996 08:52:57 -0600 Message-Id: <199612101452.AA18769@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Tue, 10 Dec 1996 08:52:57 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Tue, 10 Dec 1996 08:52:57 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Tue, 10 Dec 1996 08:52:57 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Tue, 10 Dec 1996 08:57:36 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: catalysis-l@catalytica-inc.com, CHEMISTRY@www.ccl.net Subject: Summary of Image Converting Tools Cc: jtgolab@amoco.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Thanks to all! A couple of good leads and a definitive answer. Here is the summary. I'll forward anything else unique. ------------------------------ Reply Separator ------------------------------ > Date: Monday, December 9, 1996 > From: "Joseph T. Golab" >! I am trying to locate a program that will convert a scanned image (bitmap) >! of a spectrum into a series of digitial (X,Y) points. Does anyone have or >! know of a program like this? If so, please contact me directly using the >! information below. ---------o--------- > Date: Mon, 9 Dec 1996 14:53:32 -0800 > From: "Frank J. Devlin" Hi Joe, The program you need is called UN-SCAN-IT and it is sold by Silk Scientific, Inc. P.O. Box 533 Orem, Utah 84059 tel:(801) 377-6978 fax:(801) 378-5474 The software costs about $300 and is very easy to use. It runs on DOS, WINDOWS, OS/2 and MAC platforms. Regards, Dr. Frank J. Devlin Chemistry Dept Univ. So. California Los Angeles, CA 90089-0482 (213) 740-7554. ---------o--------- > Date: Mon, 9 Dec 1996 12:41:16 -0500 > From: john@cv1.chem.purdue.edu (John J. Nash) Dear Joe: There is a program called "Un-Plot It" which might suit your needs. I found it in the ACS Software catalogue. There are both Windows and Mac versions available. It is produced by Silk Scientific, Inc. > From the description: "...Convert virtually any graph, plot, or figure inito digital (x,y) form and input it into a computer..." Hope this helps! Sincerely, John J. Nash Purdue University john@cv1.chem.purdue.edu ---------o--------- > Date: Mon, 9 Dec 1996 19:00:56 GMT > From: mac@elara.tripos.com (Malcolm Cline) Try www.handmadesw.com/hsi/web_alchemy.html They have free image conversion ON-LINE that supports 75 or more types of file formats. mac mac@tripos.com Malcolm A. Cline Senior Marketing Scientist WebMaster Tripos, Inc. ---------o--------- > Date: Mon, 9 Dec 1996 11:26:54 -0800 > From: Jacqueline Bennett DataThief at www.shareware.com can convert scanned PICT files into (x,y) points that can be imported into spreadsheets such as Excel, CricketGraph, and DeltaGraph. The only version that I am aware of works on Macintosh. Jac ---------o--------- > Date: Mon, 9 Dec 1996 13:36:26 -0600 > From: "Ashcraft AC (Clif)" "Data Thief" does it for MacIntoshes. Clif Ashcraft ---------o--------- > Date: Mon, 09 Dec 1996 14:36:30 -0500 (EST) > From: willsd@conrad.appstate.edu Joe: I had a similar problem a while ago and found a program called (I think..) tsdigit. It was crude in the sense that it required you to use your mouse to click on points along the curve to get coodinates of those points put into an ascii file. It works, but is hardly automatic and would be quite annoying to use if your spectrum was richly structured. It also requires great care in making sure that the original spectrum is lined up parallel to the scanner axis. Steve Williams ---------o--------- > Date: Mon, 09 Dec 1996 14:43:35 -0500 > From: Karl Irikura Hi Joe. I think I've seen such a program advertised in C&EN (or Physics Today?), with a title something like "Unplot-It". Unfortunately, I don't remember any details and couldn't find anything on the WWW. But I did just find that Jandel has a product, described at http://www.jandel.com/brochures/sigmascan/. They have a dowloadable demo, but I didn't see prices. Best wishes! Karl ---------------------------------------------- Dr. Karl K. Irikura Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899 voice: 301-975-2510 fax: 301-975-3670 e-mail: karl.irikura@nist.gov ---------------------------------------------- ---------o--------- > Date: 9 Dec 1996 14:10:01 -0600 > From: "David Reichert" Hi, Jandel Scientific sells a program called Sigmascan that does this. I've never used it but supposedly it's pretty good. David E. Reichert, Ph.D. Mallinckrodt Inst. of Radiology Div. Radiation Sciences phone: (314)362-8461 fax: (314)362-9940 e-mail: reichertd@mirlink.wustl.edu ---------o--------- > Date: Mon, 9 Dec 1996 14:27:05 -0600 (CST) > From: "Michael E. Johnson" There is a program called unscanit (or close) marketed by Silk Software, I believe Utah-based. I have used it; it's not bad. Mike Johnson ---------o--------- > Date: Tue, 10 Dec 1996 08:17:55 SAST > From: "Mr HG Kruger" There is an Israly company selling a good product called "Cotev Technology" It is a very nice program which is easy to use. The last version I saw 1993 was still a dos version. I only have there postal address but email exist. Let me know if you are interested and if you cannot find the email address. Please send me a copy of the replies you get! Best wishes Gert Kruger __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@che.und.ac.za __________________________________________________________ ---------o--------- > Date: Tue, 10 Dec 1996 09:24:41 +0100 (MET) > From: Gerd Thys Joe, perhaps you can try WINDIG. It converts graphs into tables, so I guess it will work for your problem too. It's a Win3.1 program, freeware... You can find it at every CICA mirror, in the win3/desktop directory. The zip-file is called windig20.zip I hope you can find it... I downloaded it some time ago, the information I send now is a transcript of a mail in CCL of June 25... If you need more info, please mail Best regards, Gerd ---------------------------------------------------------------------------- Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html BELGIUM ---------------------------------------------------------------------------- ---------o--------- > Date: Tue, 10 Dec 1996 08:40:07 -0500 (EST) > From: Bruce Allan Palfey Hello Joe For the Mac, there's a program called Data Thief available at a variety of sites. For instance, try: http://archives.math.utk.edu/software/mac/graphingAids/.directory.html ciao, Bruce ---------o--------- > Date: Tue, 10 Dec 1996 16:10:00 +0000 (GMT) > From: Krzysztof Radacki WINDIG-freeware that you can download from 146.169.2.10 (SRC.DOC.IC.AC.UK) >from path pub/computing/systems/ibmpc/windows3/desktop/windig20.zip. It=B4s realy nice program with posibility of digitizing data from 'a little rotated' scans also. Krzys Radacki e-mail: Krys.Radacki@ac.RWTH-Aachen.DE ---------o--------- > Date: Tue, 10 Dec 1996 09:41:38 -0800 > From: Lutfur Khundkar There is a company out in Utah, I believe, called Silk Software that sells a product that may be exactly what you are looking for. Unfortunately, I don't have an address handy. If you are interested, I can try to locate it. Or you could try a Web search. Lutfur Khundkar >-- End (as of Tue Dec 10 08:53:42 CST 1996) -- :Joe jtgolab@amoco.com (630) 961-7878 +-------------------------------------------------------------+ | We are going to have peace even if we have to fight for it. | | - Eisenhower | +-------------------------------------------------------------+ From yu@infiniti.wavefun.com Tue Dec 10 12:08:46 1996 Received: from volvo.wavefun.com for yu@infiniti.wavefun.com by www.ccl.net (8.8.3/950822.1) id LAA05973; Tue, 10 Dec 1996 11:28:41 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA17518; Tue, 10 Dec 96 08:29:48 -0800 Received: from infiniti.wavefun.com(198.147.95.4) by volvo.wavefun.com via smap (V1.3) id sma017516; Tue Dec 10 08:29:45 1996 Received: from ) by infiniti.wavefun.com (931110.SGI/950213.SGI.AUTOCF) id AA19142 for @volvo.wavefun.com:thys@uia.ua.ac.be; Tue, 10 Dec 96 08:27:41 -0800 From: "Jianguo Yu" Message-Id: <9612100827.ZM19140@infiniti.wavefun.com> Date: Tue, 10 Dec 1996 08:27:41 -0800 Reply-To: yu@wavefun.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:AM1/PM3/MNDO parameters for Fe and Ni Cc: thys@uia.ua.ac.be Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Dec 10, 9:47am, Gerd Thys wrote: > Subject: CCL:AM1/PM3/MNDO parameters for Fe and Ni? > Hi all, > > A colleague of mine is looking for semiempirical parameters (AM1,PM3 > and/or MNDO) for Fe and Ni. I already searched the CCL archives but the > only thing I found were similar questions... no answers. > > Thanks in advance > > Gerd > > ---------------------------------------------------------------------------- > Gerd Thys Ph.D. Student > Structural Chemistry Group > University of Antwerp (UIA) > Universiteitsplein 1 E-mail: thys@uia.ua.ac.be > B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html > BELGIUM > ---------------------------------------------------------------------------- > > Our method, PM3(TM), can calculate Fe and Ni (and other transition metals) on the semiempirical scheme. If you want details about the method and our program, please contact "sells@wavefun.com". Best wishes! Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92612 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From gever@ruca.ua.ac.be Tue Dec 10 13:09:02 1996 Received: from nets.ruca.ua.ac.be for gever@ruca.ua.ac.be by www.ccl.net (8.8.3/950822.1) id MAA06663; Tue, 10 Dec 1996 12:45:14 -0500 (EST) Received: from localhost by nets.ruca.ua.ac.be with SMTP (1.39.111.2/16.2) id AA149049914; Tue, 10 Dec 1996 18:45:14 +0100 Date: Tue, 10 Dec 1996 18:45:14 +0100 (MET) From: Gert Everaert To: chemistry@www.ccl.net Subject: visualizing Gaussian output Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, Perhaps it's a silly question, but where can I find the Gaussian, Inc White Paper on "Visualizing Results from Gaussian" ? I am looking for an easy way to calculate and visualize an isodensity surface of an organic molecule, at the Van der Waals surface. (I haven't got the example files of Exploring Chemistry ... yet) Yours sincerely, Gert Gert Everaert, Ph.D student email : gever@ruca.ua.ac.be Department of Chemistry, RUCA Groenenborgerlaan 171, B2020 Antwerp From cramer@prometheus.chem.umn.edu Tue Dec 10 13:18:02 1996 Received: from srv-eb2.nts.umn.edu for cramer@prometheus.chem.umn.edu by www.ccl.net (8.8.3/950822.1) id NAA06783; Tue, 10 Dec 1996 13:08:43 -0500 (EST) Received: from prometheus.chem.umn.edu by srv-eb2.nts.umn.edu (5.65c) id AA15189; Tue, 10 Dec 1996 12:07:53 -0600 Received: by prometheus.chem.umn.edu; (5.65/1.1.8.2/26Aug94-0408PM) id AA14602; Tue, 10 Dec 1996 12:07:52 -0600 From: Chris Cramer Message-Id: <9612101807.AA14602@prometheus.chem.umn.edu> Subject: Re: CCL:M:Summary:radical cations in solution(2) To: Eugenia.Migliavacca@ict.unil.ch (Jenny) Date: Tue, 10 Dec 1996 12:07:52 -0600 (CST) Cc: chemistry@www.ccl.net In-Reply-To: <199612100833.DAA27461@www.ccl.net> from "Jenny" at Dec 10, 96 09:34:44 am X-Mailer: ELM [version 2.4 PL23] Content-Type: text > > I thank Ernest Chamot for the useful information [about prior > study on continuum solvation of radical anions of nitroaromatics]. > > University of Minnesota Supercomputer Institute Research Report UMSI 96/112 > May 1996; Factors Controlling Regioselectivity in the Reduction of > Polynitroaromatics in Aqueous Solution; S. Barrows, C. Cramer, D. Truhlar, > M. Elovitz, & E. Weber > for the record, that's now Environmental Science & Technology, 30 (1996) 3028-3038. It's also online at ACS's website for ES&T, but their server appears to be down at the moment, so all I can do is give you the top address, http://pubs.acs.org (it's about four links to the paper at that point, through Journals, ES&T, proper issue (#10) etc.) Those of you interested in Web development will find that the beautiful color pictures we published as part of this study were included in the journal (where we paid through the nose for them, thank you EPA collaborators) but were reproduced as (illegible) grayscale in the on-line version (where we'd have been only too happy to send our color .jpeg's if we'd been informed of electronic publishing plans). Feel free to send a comment to ACS on the helpful form provided . . . CJC -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 cramer@prometheus.chem.umn.edu http://pollux.chem.umn.edu/~cramer From kneth@serf2.Colorado.EDU Tue Dec 10 16:08:49 1996 Received: from serf2.Colorado.EDU for kneth@serf2.Colorado.EDU by www.ccl.net (8.8.3/950822.1) id PAA07781; Tue, 10 Dec 1996 15:11:00 -0500 (EST) Received: from localhost by serf2.Colorado.EDU via SMTP (920330.SGI/911001.SGI) for chemistry@www.ccl.net id AA01515; Tue, 10 Dec 96 13:05:58 -0700 Date: Tue, 10 Dec 1996 13:05:47 -0700 (MST) From: Kenneth Geisshirt To: "Dr. Jose Santiago Duca (h)" Cc: chemistry@www.ccl.net Subject: Re: CCL:HELP: differential equation In-Reply-To: <32AD7799.41C6@zeus.uncor.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 10 Dec 1996, Dr. Jose Santiago Duca (h) wrote: > I am here again to ask about *any* way to solve the following > differential equation > > > dP1/dt k1 (R10-P1)(k2-k21 P1-k21 P2+k21 R10+k21 R20) > -------- = ---------------------------------------------- > dP2/dt k2 (R20-P2)(k1-k12 P1-k12 P2+k12 R10+k12 R20) I don't quite understand that equation. Does dt cancel? Or do you want to solve two couple ODEs? Furthermore, do you know the numerical value of the constants (k1, R10, ...) or do you want a 'parametrised' solution? Best regards Kenneth +-----------------------------------------------------------------+ | Kenneth Geisshirt Ph.D.-student | | Department of Life Sciences and Chemistry, Roskilde University | | Currently at: University of Colorado at Boulder | +-----------------------------------------------------------------+ | kneth@fatou.ruc.dk http://virgil.ruc.dk/~kneth/ | +-----------------------------------------------------------------+ | Geek Code 2.1: d++h--s!gp2!aua-w+vc+U++p+L++3EN++K-W---M- | | !V-po+Y+t!5jRG?!tvb++D+B?e---u+h--grn++y+ | +-----------------------------------------------------------------+