From steg_ral@convex.HRZ.Uni-Marburg.DE Thu Feb 4 10:30:56 1993 From: steg_ral@convex.HRZ.Uni-Marburg.DE (Ralf Stegmann) Message-Id: <9302040830.AA02436@convex.HRZ.Uni-Marburg.DE> Subject: Plotting Orbitals from a G90/G92 Calculation To: CHEMISTRY@ccl.net Date: Thu, 4 Feb 1993 09:30:56 +0100 (MET) I am searching for a solution for plotting orbitals from a G90/G92 calculation. I would like to be able to plot MOs and GVB orbitals. Does anybody out there know solutions for doing so? Are there packages that extract the necessary information from Gaussian output, and where do I obtain them? Any comments are welcome. If I get any responds I will summarize them to the list. Thank you, Ralf Stegmann FB Chemie Philipps Universitaet Marburg, Germany E-Mail: steg_ral@convex.hrz.uni-marburg.de or stegma_r@dmrhrz11.bitnet From STINCH@IMISIAM.bitnet Thu Feb 4 04:34:29 1993 Message-Id: <199302040835.AA16443@oscsunb.ccl.net> Date: Thu, 04 Feb 93 09:27:58 ITA From: Davide Proserpio Subject: Conference on bio-computing, drug design , QSAR To: CHEMISTRY@ccl.net Where I can find a list of coming conference on bio-computing and/or molecular drug design and/or QSAR? Anyone has the program for the joint meeting of the ACS division of Biologica l Chemistry and the American Soc, of Biochemistry & Molecular Biology (San Dieg o may30-june 3 1993)? Thank you very much for any help regards Davide **************************************************************** Davide M. Proserpio UNIVERSITA' DI MILANO ISTITUTO DI CHIMICA STRUTTURISTICA INORGANICA VIA VENEZIAN 21, 20133 MILANO - ITALY PHONE : 39-2-70635120 FAX : 39-2-70635288 E-MAIL: STINCH@IMISIAM.MI.CNR.IT **************************************************************** From DSMITH@uoft02.utoledo.edu Thu Feb 4 05:03:50 1993 Date: Thu, 04 Feb 1993 10:03:50 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Re: Plotting Orbitals from a G90/G92 Calculation To: steg_ral@convex.HRZ.Uni-Marburg.DE Message-Id: <01GUBIZ40GT4000773@UOFT02.UTOLEDO.EDU> >I am searching for a solution for plotting orbitals from a G90/G92 >calculation. I would like to be able to plot MOs and GVB orbitals. > >Does anybody out there know solutions for doing so? Are there packages >that extract the necessary information from Gaussian output, and where >do I obtain them? We use the AVS Chemistry Viewer available from Molecular Simulations, Inc. It does a fantastic job and gives us all sorts of capabilities. Contact your MSI rep for more information. Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From kmoore@ncsc.org Thu Feb 4 06:27:53 1993 Date: Thu, 4 Feb 93 11:27:53 EST From: Kevin Moore Message-Id: <9302041627.AA16078@duck.ncsc.org> To: chemistry@ccl.net Subject: MOLSOL... Does anyone know where I can get some information on MOLSOL? Particularly, if I can get the source from somewhere. Are there any other programs out there that will allow one to do calculations on solids? Of interest are methods of calculating the surface binding energy (which I have been told MOLSOL allows one to do). Any info is appreciated. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ || Kevin Moore North Carolina Supercomputing Center || || Scientific Support Analyst 3021 Cornwallis Rd. || || (919) 248-1179 Research Triangle Park, NC 27709 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From harris@Athena.MIT.EDU Thu Feb 4 07:17:12 1993 Message-Id: <9302041717.AA10346@m66-558-1.MIT.EDU> To: chemistry@ccl.net Subject: Memory and CPU for Stardent P/3000. Date: Thu, 04 Feb 93 12:17:12 EST From: (Jonathan G. Harris, Dept. of Chem Eng, MIT) I am looking for sources of additional memory and CPU's for a Stardent P/3000. (now serviced by Kubota Pacific). Does any one know any alternatives to going through Kubota. I would also be interested in people trying to unload a machine or parts of one. Thank you. -Jonathan -------------- Jonathan G. Harris harris@athena.mit.edu Department of Chemical Engineering tel(617)253-5273 Room 66-450, MIT, 25 Ames St, Cambridge, MA 02139 fax(617)253-9695 From msrag@csv.warwick.ac.uk Thu Feb 4 18:14:49 1993 Date: Thu, 4 Feb 1993 18:14:49 GMT From: Dr D Buttar Message-Id: <14833.199302041814@violet.csv.warwick.ac.uk> To: chemistry@ccl.net Subject: G92 transition states When looking for transition states using Gaussian92 i find it is very important to have a very good initial structure otherwise i receive the error message -wrong number of negative eigenvalues and the optimization terminates. However the GAMESS92(M.Guest and P. Sherwood) which uses the Cerjan and Miller "trust-region" algorithm is able to locate transition states starting from the same starting point that would be unsuitable for a gaussian92 calculation. Does anyone know if it is possible to force the gaussian program to continue the optimization even though it initially locates the wrong number of negative eigenvalues in the second derivative matrix ?. Additionally does anyone have any suggestions for a systematic method of estimating reasonable starting points for transition state optimizations. Many Thanks, David Buttar University of Warwick. From hogue@mosquito.den.mmc.com Thu Feb 4 05:06:03 1993 Date: Thu, 4 Feb 93 12:06:03 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9302041906.AA00952@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: Hypergolic propellants I made a small discovery this morning using AM1: hydrazine (N2H4) and dinitrogen tetroxide (N2O4) have molecular orbital energies that are nearly the same on either side of and including the HOMO and LUMO. This isn't too surprising since the geomoetries and electronegativities are about the same. We here at the rocket ranch call this pair "hypergolic" propellants because of their spontaneous ignition on contact with eachother. In the opinion of the more experienced netters is this reaction explained soley in terms of frontier orbital interaction? Do polarizabilities or virtual orbitals come into play? Is stereochemistry significant? Pat Hogue From hcj@gull.uncc.edu Thu Feb 4 08:23:26 1993 Date: Thu, 4 Feb 93 16:23:26 -0800 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9302050023.AA17390@gull.uncc.edu> To: CHEMISTRY@ccl.net Subject: MM2 bond types I am writing a program to use genetic algorithms for geometry optimizations. For the energy calculations I am trying to use the MM2 force field, but I do not know how to get the type of bond, i.e. single, double or triple, from an MM2 input file. Any information would be appreciated. I have read the manual but have found nothing that helps with this problem. Thank you in advance for your assistance. ============================================================================= Harry C. Johnson IV Phone: (704)547-4339 E-Mail: hcj@gull.uncc.edu Department of Chemistry University of North Carolina at Charlotte Charlotte, North Carolina 28223 "Seems to me, its all just chemistry..." -Neil Peart ============================================================================= From GREADY_J@SUMMER.CHEM.SU.OZ.AU Fri Feb 5 23:28:21 1993 Date: Fri, 5 Feb 1993 12:28:21 +1100 (EST) From: GREADY_J@SUMMER.CHEM.SU.OZ.AU Message-Id: <930205122821.20208d2a@SUMMER.CHEM.SU.OZ.AU> Subject: job vacancy To: chemistry@ccl.net 5 February '93 CompChem Bulletin Board US E-mail: chemistry@ccl.net Dear Manager Is it possible to place details of a job vacancy with you? If so here are the details. I would appreciate info from you about your bboard, access etc. and whether my notice has been placed. Sincerely Dr Jill E. Gready ___________________________________________________ A new postdoctoral position is available on a project concerned with the computer-aided design and development of mechanism- based pteridine-cofactor analogues of dihydrofolate reductase as new antifolate drugs. The work involves study of some chemical properties of several classes of heterocyclic compounds and related studies of their binding to different species of the enzyme. The results are being used in interpreting existing experimental data and developing structure/activity relationships, and in providing ideas for design of further "lead" compound classes. The computing facilities are excellent at international standard, with laboratory-based IBM and SGI Risc workstations for some computation and graphics and access to a variety of supercomputers including a Fujitsu VP2200. The University also has a new visualization laboratory with several INDIGO workstations and a small CRAY and which provides for a variety of hard media output. A range of brand-name and locally-developed qm and MD software is being used and the project will require the use of most computational and graphical methodologies. The lab is also undertaking the synthesis and enzyme inhibition and binding studies for the designed compounds, so it is quite a stimulating multidisciplinary environment. The experimental and theoretical group on the project comprises three postdoctoral associates and three graduate students, with another two theoretical PhD's on other projects. The salary is between $A36,000 and $A39,000 and the position is available immediately for up to two years. Some travel funds may be available. Further information from Dr Jill Gready 61- 2-692-3907 (phone), or 61-2-692-4726 (FAX) or gready_j@summer.chem.su.oz.au Applications (preferably by FAX or E-mail) including CV, list of publications, statement of interests and names and addresses, including phone, FAX numbers and E-mail addresses of at least two referees to: Dr Jill Gready Dept of Biochemistry University of Sydney Sydney NSW 2006 AUSTRALIA ___________________________________________________