From GDURST@ELINET1.DOWELANCO.COM Wed Dec 14 17:21:31 1994 Received: from ELINET1.DOWELANCO.COM for GDURST@ELINET1.DOWELANCO.COM by www.ccl.net (8.6.9/930601.1506) id QAA24215; Wed, 14 Dec 1994 16:18:16 -0500 Date: Wed, 14 Dec 1994 16:13:50 -0500 (EST) From: "Gregory L. Durst - DowElanco R&D" To: CHEMISTRY@ccl.net CC: GDURST@ELINET1.DOWELANCO.COM Message-Id: <941214161350.10835@ELINET1.DOWELANCO.COM> Subject: summary on superdelocalization calc's Greetings Netters, As promised, a summary of responses received on calculating superdelocalizabilities follows. I have been corresponding most with Henk Verhaar, (see below) about his program that does this from MOPAC output. As you will see from the responses, several people have worked in this area and have written programs to do the calculations. Many thanks to all who responded... Perhaps some of you who have responded to this request might consider posting your programs on the CCL server. BTW - Jacques Bompart,if you are reading this, my email to you is returned with the message: Bad address -- Error -- Nameserver error: Unknown host Would you contact me again please? I want to mention a couple of references here on superdelocalizability. My intent was to calculate something similar to what is described by Fukui et. al. - K. Fukui, T. Yonezawa, C. Nagata, & Shingu, J. Chem. Phys., vol.22, (1954), 1433. - "Quantum Pharmacology", 2nd ed., by W. G. Richards, Butterworths & Co., London, 1983, pp 153-154. - "Theoretical Drug Design Methods", by R. Franke, Elsevier, NY, pp 115-117. - G. Schuurmann, Env. Tox. and Chem., vol. 9, (1990), pp 417-428. Enough said, below are the details...The original question was: >Date: Thu, 8 Dec 1994 8:17:06 -0500 (EST) >From: "Gregory L. Durst - DowElanco R&D" >Subject: CCL:Superdelocalizability calcs? > >Hello Netters, > >I am interested in calculating superdelocalizability indexes >from MOPAC output. (I have an application where these may >be useful in understanding a QSAR analysis). I was wondering if >anyone out there has written a unix shell script or SPL script to >do this. It appears this will be a *tedious* job otherwise. Searching >the CCL archives turned up 2 other requests for similar calc's this >past year, but no resopnses were recorded. Surely someone out there has >looked at this before. Thanks in advance for any help, and I'll >post a summary if there is interest. > >Regards, >Greg >+-----------------------------------------------------------------------+ >| Gregory L. Durst Computational Chemistry | >| phone: 317/337-3413 DowElanco R&D | >| email: gdurst@dowelanco.com 9330 Zionsville Rd. Bldg 306/D2 | >| Indianapolis, IN 46268 USA | >+-----------------------------------------------------------------------+ ------------------------- Next Message --------------------------------- From: ecoer@sb615.rivm.nl Dear Greg, Since I am working on a PC most of the time I cannot supply you with a ready to go unix shell script, but I do have a small program written in pascal for extracting all the eigenvectors and eigenvalues from mopac output and subsequently calculating superdelocalizabilities. If you think you can use it mail me, and i will send you the code. Otherwise keep me informed or summarize to the list, because a unix shell script would come in handy to me too! Best regards, Emiel - ecoer@rivm.nl Emiel Rorije Lab for Ecotoxicity Nat.Inst. for Public Health and Environmental Protection Bilthoven, The Netherlands. ------------------------- Next Message --------------------------------- From: Jacques Bompart hello greg, I received your interest for calculation delocalizability from mopac outputs, we had compute this type of indexes by fortran. We generated autocorrelation vectors weighted by these indexes. If you are interested by this mode of calculation, send me a mail. Regards, bompart@cbs.univ-montp2.fr jacques. ------------------------- Next Message --------------------------------- From: henk@qsar.ritox.dgk.ruu.nl FYI, I have a small C program that does just that. It compiles OK on Macintosh (Think C), Vax/VMS (VaxC) and Unix (RS6000/IBM C compiler); it looks as if there are some problems on DOS... If you're interested, just let me know! ============================================================================== | Henk Verhaar | e-mail: henk@qsar.ritox.dgk.ruu.nl | | Research Institute of Toxicology | | | Environmental Toxicology Section | phone: +31 30 535338 | | Utrecht University, the Netherlands | fax: +31 30 535077 | ============================================================================== ------------------------- Next Message --------------------------------- From: "CBAS25 ::P_BLADON ::CBAS25" Dear Gregory L. Durst I may have a possible solution for your request. I have written an extension suite of routines for MOPAC, which will calculate various derived parameters including electrophilic, nucleophilic, and radical superdelocalisabilities, atom self polarisabilities, and electrophilic and nucleophilic frontier electron densities (what a mouthful). It is available from QCPE as part of the INTERCHEM package. The package includes a modified version of MOPAC 6.0. (reference QCPE Bulletin 1994, 14, number 3 p. 47). If you are a very poor organisation (?) I could possibly let you have the modifications to MOPAC by themselves. Yours sincerely Peter Bladon ------------------------- Next Message --------------------------------- From: SMTP%"aholder@CCTR.UMKC.EDU" Greg, It doesn't seem like it would be that hard to code up in AMPAC. All of the numbers are already there, it just requires some summing. Is this type of analysis usually done on semiempirical wavefunctions or just ab initio? Do you have any actual values from other places we could compare to as we code it? I think I'll go ahead and get the reference and give it a try. Let me know. Andy =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || Internet Addr: aholder@vax1.umkc.edu Univ. of Missouri - Kansas City || Phone Number: (816) 235-2293 Spencer Chemistry, Room 315 || FAX Number: (816) 235-5502 Kansas City, Missouri 64110 || =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ------------------------- Next Message --------------------------------- From: Andy Holder Greg, I now have all of the relevant references. I think we'll go ahead and try to put this in AMPAC. Give me a week or so and I'll get back to you on the results. Do you have two or three molecules you want us to try it out on? Andy ps This is the sort of service Semichem can provide it users on a routine basis. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || Internet Addr: aholder@vax1.umkc.edu Univ. of Missouri - Kansas City || Phone Number: (816) 235-2293 Spencer Chemistry, Room 315 || FAX Number: (816) 235-5502 Kansas City, Missouri 64110 || =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ------------------------- Next Message --------------------------------- From: Jiri Czernek Dear Mr. Durst , I guess you should contact ecoer@rivm.nl. Good luck ! Cordially , czernek@chemi.muni.cz ------------------------------------------------------------------------