From msrag@csv.warwick.ac.uk Fri Aug 13 13:24:24 1993 Date: Fri, 13 Aug 1993 12:24:24 +0100 From: Dr D Buttar Message-Id: <25720.199308131124@violet.csv.warwick.ac.uk> To: chemistry@ccl.net Subject: subg92 There have been a few recent messages about using subg92 to run gaussian92 under nqs. I have installed a version on our hp735, and am able to run jobs that go to completion. However if a job terminates(eg. does not achieve scf convergence) i receive the error message signal 11:segmentation violation Procedure Traceback (0) 0x00039740 multv... stack_trace : error while unwinding stack. I am not able to restart the job using the checkpoint file. Does anyone have any ideas how to get round this problem. Thanks, David Buttar. From jjurban@cbda6.apgea.army.mil Fri Aug 13 04:12:17 1993 Date: Fri, 13 Aug 93 8:12:17 EDT From: "Joseph J. Urban" To: chemistry@ccl.net, orgchem@quant.chem.rpi.edu Subject: Call for Abstracts Message-Id: <9308130812.aa19377@cbda6.apgea.army.mil> -------CALL FOR ABSTRACTS------- Announcing a call for abstracts for a symposium to be held at the National Meeting of the American Chemical Society in San Diego, CA, March 13-18,1994 entitled: "COMPUTATIONAL ORGANIC CHEMISTRY" SPONSORS: ACS Divisions of Computers in Chemistry and Organic Chemistry CHAIRS: K.N. Houk (UCLA) and J.J. Urban (US Army ERDEC) FEATURED SPEAKERS WILL INCLUDE: N. L. Allinger U. of Georgia R. Bader McMaster Univ. C. Cramer Univ. of Minnesota J. Damewood Zeneca Pharmaceuticals G. Frenking Marburg J. Gao SUNY, Buffalo W. Jorgensen Yale J.A. McCammon Houston Q. McDonald Columbia L. Radom Canberra D. Salahub Montreal T. Stouch Bristol Myers-Squibb TO SUBMIT AN ABSTRACT: Send 4 copies of a 150-word abstract (original on ACS abstract form) by Oct. 29, 1993 to one of the chairmen: J.J. Urban U.S. Army Edgewood Research, Development & Engineering Center SCBRD-RTC (Bldg. E3160) Aberdeen Proving Ground, MD 21010-5423 410-671-3332 K.N. Houk Department of Chemistry and Biochemistry University of California, Los Angeles 405 Hilgard Ave. Los Angeles, CA 90024-1569 NOTE: We would like to gauge the interest in the symposium. If you are interested in submitting an abstract please indicate so via email (by August 19th if possible) to: jjurban@cbda.apgea.army.mil--Thank you. From GDURST@ELINET1.DOWELANCO.COM Fri Aug 13 03:31:48 1993 Date: Fri, 13 Aug 1993 8:31:48 -0500 (EST) From: "Gregory L. Durst - DowElanco Discovery Research" To: chemistry@ccl.net Message-Id: <930813083148.f37@ELINET1.DOWELANCO.COM> Subject: RE:Summary on LogP inquiry Hello netters, I want to add another item to the LogP calculation summary. There is a QCPE program (QCPE-608) called CHEMICALC-2 for the Vax platform that is available to calculate LogP and aqueous solubility by Takahiro Suzuki. The system works only with molecules containing C H N O S by a group additivity method. I have no personal experience with the program ... I'm just repeating what is in QCPE Bulletin V11, No.4 (Nov 1991). Also there is a good review of Calculating LogP Values from structures in Chemical Reviews, Vol 93, No.4, June 1993, by Albert Leo. Greg Durst ----------------------------------------------------------------------- | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 DowElanco Discovery Research | | email: gdurst@dowelanco.com 9410 Zionsville Rd. D-2 | | Indianapolis, IN 46268 | ----------------------------------------------------------------------- From WMELCHIOR@fdant.nctr.fda.gov Fri Aug 13 07:50:49 1993 Date: Fri, 13 Aug 1993 12:50:49 -0500 (CDT) From: "Bill Melchior, NCTR/FDA" To: chemistry@ccl.net Message-Id: <930813125049.20201e6a@fdant.nctr.fda.gov> Subject: PC worksations? Apologies if this has been discussed; I just joined the list: I'd like to know if anyone has had any experience using a high-speed PC as a workstation on a Silicon Graphics computer. I.e., if I buy a PC, would it be worth my while to upgrade memory, terminal, and video board in order to use it for visualization of molecules following modelling on an SGI machine? ________________________________________________________________________________ Views expressed are not necessarily those of NCTR, its sponsoring agencies, or the United States government. Bill Melchior || National Center for Toxicological Research || ALL statements Jefferson, AR 72079 || in this (501) 543-7206 || signature box || are false. WMELCHIOR@NTET.NCTR.FDA.GOV || From CLETNER@DESIRE.WRIGHT.EDU Fri Aug 13 09:18:11 1993 Date: Fri, 13 Aug 1993 14:18:11 -0500 (EST) From: CLETNER@DESIRE.WRIGHT.EDU Subject: Equipment To: chemistry@ccl.net Message-Id: <01H1P76TUGLE008R9E@DESIRE.WRIGHT.EDU> Hi all, I'm not sure if this is appropriate so I'll keep it very short. We have an Evens and Sutherland and DEC uVAX that we would be interested in selling. If you are interested let me know. Chuck e-mail: cletner@desire.wright.edu Charles Letner Department of Biochem. and Mol. Bio. Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu