From chemistry-request@ccl.net Tue Feb 12 02:58:04 1991 Date: Mon, 11 Feb 91 21:55 EST From: "DOUGLAS A. SMITH" Subject: commercial hullabaloo To: chemistry@ccl.net Status: RO How come no one screamed bloody murder when Cray's UNICHEM software was announced using this mailing list. That is certainly commercial software. Is it because we don't like to bite the had that feeds us? Doug Smith Department of Chemistry University of Toledo --- From chemistry-request@ccl.net Tue Feb 12 08:12:18 1991 Date: Tue, 12 Feb 91 07:56:28 -0500 From: nobody@Kodak.COM Subject: parameters. To: "chemistry@ccl.net"@Kodak.COM Status: RO >From: NAME: Adi M. Treasurywala FUNC: Medicinal Chemistry TEL: (518)445-7042 To: "CHEMISTRY@ccl.net"@KODAKR@MRGATE Folks, We are looking for MM2 type parameters (actually we intend to use them in MACROMODEL's MM2 forcefield) for isoxazoles and oxazolines. Does anyone have any CALIBRATED ones that they can share? Thanks, Adi T. (adit@kodak.com) --- From chemistry-request@ccl.net Tue Feb 12 10:17:13 1991 Date: Tue, 12 Feb 91 09:14:48 EST From: Amanda Woods Subject: Postdocs To: Mailing List Status: RO FOR: Anyone with information about possible postdoctoral positions or job openings in the field of computational Quantum Chemistry. FROM: Amanda Woods University of Connecticut Physics Dept. U-46 Storrs, CT 06269 BITNET: WOODS@UCONNVM I will be receiving my Ph.D in Physics (concentration in Quantum Chemistry as applied to point defects in crystalline solids) in midsummer and am interested in pursuing a postdoc. If you have any information please contact me at my BITNET address. Thanks. Regards, Amanda Woods --- From jkl@ccl.net Tue Feb 12 15:12:47 1991 Date: Tue, 12 Feb 91 14:59:19 EST From: jkl@ccl.net Subject: TZP Basis sets for suphur To: chemistry@ccl.net Status: R I want to perform some ab initio calculations at HF/MPBT(2) level (or HF/MP2 if you prefer) of potential energy surfaces for reactions involving S, O and H. That is, to find IRC and TS for various reduction/oxidation reactions involving sulphur oxides. Though there are several basis sets of TZP quality in GAUSSIAN and HONDO8, I am not sure how well they are really optimized. Also, I am also not decided to what extent the addition of f polarization functions is needed to get reliable results and finaly, what exponents should be used for diffuse functions (I think that they might be important in these systems). Of course, you could always do some defaults, but it would be really helpful to hear from someone who had "experience with suphur", since we all know, that it is a nasty element for quantum calculations in general. I will appreciate pointers to literature or your favorite basis sets for sulphur, if you have them. Please send to me directly, and I will summarize Jan Labanowski Ohio Supercomputer Center Columbus, OH 43212-1163 ph. 614-292-9279 BITNET: JKL at OHSTPY Internet: jkl@ccl.net --- From chemistry-request@ccl.net Tue Feb 12 14:08:19 1991 Date: Tue, 12 Feb 91 13:59:52 EST From: Ajay Subject: Postdocs To: chemistry@ccl.net Status: RO Hello, I will be graduating in summer 1991 with a Ph.D. in physics working on complex systems---mainly computer simulation of relaxation models in glasses. I would like to continue working on building models to understand relaxations processes in such systems as glasses, proteins, polymers etc. I have experience with both Monte Carlo and molecular dynamics. I am also interested in simulation of biochemical processes. If you know of any positions, please respond to me by e-mail at: ajay@physics.unc.edu. Thanks. ---ajay ---