From chemistry-request@ccl.net Wed Feb 27 11:01:59 1991 Date: Wed, 27 Feb 91 10:37:53 EST From: m10!frisch@uunet.UU.NET Subject: Re:GAUSSIAN EXPERIENCE To: CHEMISTRY@ccl.net, rs0thp@rohmhaas.COM Status: RO Thomas Pierce of Rohm and Haas commented in reply to a question from Bob Stolow: >(5) Can you make comparisons with other platforms? No. We signed a license agreement with Gaussian Inc, stating that we would publish no benchmark numbers. I defer benchmark data to Gaussian Inc. I'd just like to clarify this. The license for the Gaussian programs restricts people to giving out timing information with the standard program which we distribute. This is to avoid confusion about what people will actually get from us. We do not prohibit reporting of benchmark numbers, nor do we prohibit modifying the program -- we only prohibit giving out performance information on modified versions of the code. Michael Frisch President Gaussian, Inc. ------- --- From chemistry-request@ccl.net Wed Feb 27 11:57:41 1991 Date: Wed, 27 Feb 91 08:39:12 PST From: "Terence P. Lo" Subject: Protien Data Bank reference To: chemistry@ccl.net Status: RO In biochemical journals describing protein structure determinations and/or biomacromolecular modelling, the same reference to the PDB is always used. This reference is as follows: Bernstein, F.C., Koetzle, T.F., Williams, G.J.B., Meyer, E.F., Bruce, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T., and Tasumi, M. (1977). The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures. J. Mol. Biol. 122: 535-542. This paper is found in the Journal of Molecular Biology. I'm not sure I got all the details right, so you should check the original article to be sure. Terence P. Lo Department of Biochemistry University of British Columbia 2146 Health Sciences Mall Vancouver, British Columbia Canada V6T 1Z3 phone: (604)-822-5007 fax: (604)-822-5227 email: userTLBC@mtsg.ubc.ca or: userTLBC@ubcmtsg.bitnet --- From chemistry-request@ccl.net Wed Feb 27 20:32:46 1991 Date: Wed, 27 Feb 91 18:58 +0100 From: "BO SUNDMAN, KTH. BOSSE@MATSC.KTH.SE" Subject: Equilibrium and phase diagram calculation software and databases To: CHEMISTRY@ccl.net Status: RO This is a commercial posting so I keep it short. Thermo-Calc is a software system for phase equilibrium and phase diagram calculations developed by the Royal Institute of Technology, (KTH) Stockholm, Sweden. Thermo-Calc has several databases with assessed thermochemical data for alloys, gases, compounds, metallurgical slags, aqueous solutions and geochemical systems. It uses sophisticated models in order to describe how the Gibbs energy for the individual phases depend on temperature, pressure and composition. It has a flexible user interface which allows the user to set many different kinds of condition and axis for the state variables of the system. It has graphical routines to plot various diagrams on the screen or plotter. It is available on a license bases and for a fee, around 2000 USD for universities. It has been implemented on VAX, SUN, IBM PC, CDC etc. The first version of Thermo-Calc was released 1981 and now it is used throughout the world at universities and by industry. Contact me directly if you want more information. Bo Sundman Email: bosse @ matsc.kth.se Tel: +46 8 790 6211 Fax: +46 8 100 411 Mail: Division of Physical Metallurgy, KTH S - 100 44, Stockholm, Sweden ---