From 009LGZS@witsvma.wits.ac.za Fri Sep 24 08:07:17 1993 Message-Id: <199309240753.AA00418@oscsunb.ccl.net> Date: Fri, 24 Sep 93 09:41:53 RSA From: Leslie Glasser <009LGZS@witsvma.wits.ac.za> Subject: Note on Elementary Test To: chemistry@ccl.net With regard to recent correspondence, and reference to paper by P J Cox (J Chem Educ 59(4) 275-7, kindly note that the thermodynamic calculations on page 276 are faulty. DeltaS has the units J K^1 mol^1, and DeltaH kJ mol^1. The conversion between J/kJ is not performed in the calculation of DeltaG, which should have the value -0.983 kJ mol^1. Equilibrium constant, K, is the 1.49 (not 2.00). Leslie ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ (Prof.) Leslie Glasser Dept. of Chemistry E_MAIL: 009LGZS@WITSVMA.WITS.AC.ZA University of the Witwatersrand Tel: (011)-716-2070 WITS 2050 FAX: (011)-339-7967 South Africa ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From 009LGZS@witsvma.wits.ac.za Fri Sep 24 09:06:40 1993 Message-Id: <199309240846.AA01150@oscsunb.ccl.net> Date: Fri, 24 Sep 93 10:40:54 RSA From: Leslie Glasser <009LGZS@witsvma.wits.ac.za> Subject: ftp access to The Scientist To: chemistry@ccl.net Following a reference to access to The Scientist, access is available to each i ssue by anonymous ftp from: ds.internic.net in the directory pub/the-scientist, under the date of each issue. Log-in as user: anonymous, and give your E-mail address as password, then cd pub/the-scientist. The IP number (which you shoul d generally not need) for the site is 198.49.45.10 Leslie ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ (Prof.) Leslie Glasser Dept. of Chemistry E_MAIL: 009LGZS@WITSVMA.WITS.AC.ZA University of the Witwatersrand Tel: (011)-716-2070 WITS 2050 FAX: (011)-339-7967 South Africa ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chp1aa@surrey.ac.uk Fri Sep 24 12:06:40 1993 From: Mr Andrew D Allen Message-Id: <9309241129.AA25424@central.surrey.ac.uk> Subject: Density Function Theory To: chemistry@ccl.net Date: Fri, 24 Sep 93 12:29:22 BST A comment and request for information. Having just returned from the 26th Quantum Theory Conference at Swansea UK, I have become aware of the increasing interest and application of Density Function Theory, and it's gradual displacement of the recognised Hartree-Fock theory. It seems to me that in years to come, DFT will be the standard QM technique. I would like to know more about DFT it's current applications and the benfits that it has and disadvantages over Hartree - Fock. Bearing in mind that I know very little on any of the QM techniques. Are there any publications that summerise or compare the available theories without getting too technical and tied up in Jargon. If any one has applications of DFT in biological systems I would be very intereseted to hear from you. Thanx in advance Andy. From mercie@med.cornell.edu Fri Sep 24 06:10:11 1993 Date: Fri, 24 Sep 1993 10:10:11 -0400 (EDT) From: Gustavo Mercier Subject: Re: Perturbing potentials To: "Gregory J. Tawa" Message-Id: On Thu, 23 Sep 1993, Gregory J. Tawa wrote: > I have a solute (with known partial charges on each atom and known geometry > both obtained from ab initio or semiempirical methods) immersed in a > solvent. The solute is surrounded by a cavity. .....> > > 1.) What representation of the perturbing potential will be well suited for > incorporation into g92? ..... It seems to me that it is simpler to fit the potential to a collection of point charges and include these in the computation of g92, since the program allows you to include point charges to represent a solvent. In a way you would be using the "method of images" to generate an effective representation of the solvent potential. Obviously, this approach neglects polarization of the solvent. Introducing polarization is trickier since non-linear Hamiltonians can be generated! There are several references in the literature to deal with "classical" representations of the environment within a quantum mechanical description of the solute. They deal primarily with active site of enzymes and the protein structure as a "solvent". I'll get back to you with some references.. gus mercier mercie@cumc.cornell.edu From MRUSH@JCVAXA.JCU.EDU Fri Sep 24 06:03:00 1993 Date: Fri, 24 Sep 1993 11:03 EST From: MRUSH@JCVAXA.JCU.EDU Subject: need exponents(and coefficients) for Cu "f" orbitals To: chemistry@ccl.net Message-Id: <01H3BOP8046O8ZEGAT@jcvaxa> Dear netters, I am exploring various basis sets to model a copper-containing protein. What I need is a set of exponents (and coefficients) describing "f" orbitals for copper. Does anyone have these and/or know of a reference where I could find them?? Thanks in advance, M.Rush From MVOUE%BNANDP51.BITNET@phem3.acs.ohio-state.edu Fri Sep 24 15:22:12 1993 Date: Fri, 24 Sep 1993 15:22:12 +0000 (N) From: MVOUE%BNANDP51.BITNET@phem3.acs.ohio-state.edu Subject: Hypernetted chain (HNC) theory for polyelectrolytes To: chemistry@ccl.net Message-Id: <01H3BXPGZGLI8WW20G@BNANDP51> Dear netters, I have the following problem to solve : I am simulating the ionic atmosphere around cylindrical polyions by Monte-Carlo methods. I would like to compare the simulation results with those of the hypernetted chain (HNC) theory. Are FORTRAN codes available from public domain to perform this ? Thanks ... From : M. VOUE From raman@bioc01.uthscsa.edu Fri Sep 24 06:28:24 1993 From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9309241628.AA28736@bioc01.uthscsa.edu> Subject: Re: Address of Bernard Brroks ? To: mrigank@imtech.ernet.in (Dr. Mrigank) Date: Fri, 24 Sep 1993 11:28:24 -0500 (CDT) > I am looking for the e-mail address of Dr. Bernard Brooks working at NIH, > Batehsda. Bernie Brooks can be reached at the following email address: brbrooks@helix.nih.gov Cheers -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From desmarai@CHIMCN.UMontreal.CA Fri Sep 24 12:25:27 1993 From: desmarai@chimcn.umontreal.ca (Desmarais Normand) Message-Id: <9309242025.AA10955@chims1.CHIMCN.UMontreal.CA> Subject: Co_n cluster To: chemistry@ccl.net Date: Fri, 24 Sep 1993 16:25:27 -0400 (EDT) Hello, a friend of mine is looking for some experimental and theoretical references on Co_n (with n = 1,...,5 ) clusters. Any information would be appreciated. Please send your mail to Christine Jamorski jamorskc@chims1.chimcn.umontreal.ca Many thanks! N.Desmarais