From schw0531@compszrz.zrz.tu-berlin.de Tue Feb 2 11:00:31 1993 Date: Tue, 2 Feb 93 10:00:31 +0100 From: Prof. Dr. Helmut Schwarz Message-Id: <9302020900.AA12793@compszrz.zrz.tu-berlin.de> To: CHEMISTRY@ccl.net, WILLSD@CONRAD.APPSTATE.EDU Subject: Re: anion structure? the handling of anions at the standard ab initio level is extremely difficult. The results are very sensitive to the basis set and method of the inclusion of the correlation energy. In my opinion the minimal basis giving reasonable results is 6-31++G**, however larger polarized basis sets with d- and f- functions are needed to obtain more accurate answers about thermochemistry of anions. Jan Hrusak From pettsj@visigoth.demon.co.uk Tue Feb 2 10:56:45 1993 Date: Tue, 2 Feb 93 10:56:45 GMT From: James Petts Subject: Automated/Semi-Automated Protein Structure Prediction To: chemistry@ccl.net Message-Id: <9302021055.aa06913@gate.demon.co.uk> I am trying to solicit informed opinions about the issue of protein structure prediction using sequence homology with proteins of known structure using manual, semi-deterministic, and deterministic algorithms. This is intended as a snapshot of "current opinion" on the matter. Would people reading this please be kind enough to e-mail to me directly their opinions of the likelihood of different workers, using the same or similar tools and the same starting coordinates for homologous proteins, coming up with similar or identical structures for a protein, knowing ony the sequence of that protein to begin with. I will summarise all answers back to this list. I would be especially grateful for replies from those involved heavily in protein model building, and literature refences and key quotes are very welcome. James From alex@baruch.saclay.cea.fr Sun Jan 31 19:09:32 1993 Date: 01 Feb 93 18:09:32-2300 From: "Alexandre MICU P16A" Message-Id: <9302021709.AA15168(a)baruch> To: CHEMISTRY@ccl.net Subject: GAUSSIAN90 doc request I've recently started to work with the GAUSSIAN90 program. Unfortunately the available documentation in my lab is the 88 one. Could somebody help me with the 90 version ? Thanks in advance ! alex From h.rzepa@ic.ac.uk Tue Feb 2 16:04:43 1993 Message-Id: <9302021605.AA18862@cscmgb.cc.ic.ac.uk> Date: Tue, 2 Feb 1993 16:04:43 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: NMR Simulation on Mac Does anyone know of a current NMR simulation package for Macs specifically? This could be either LAOCOON based, or dynamic lineshape analysis (DNMR3H based). I saw one called NMR'' some years ago, but as I recollect it was rather slow at redraw, and had some other problems. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3b119. Tel:+44 71 225 8339, Fax:+44 71 589 3869. From TMILLER@caos.caos.kun.nl Tue Feb 2 12:25:27 1993 Date: Tue, 2 Feb 1993 17:37:39 METDST From: "TODD M. MILLER" Subject: Electronic Periodic Tables To: chemistry@ccl.net Message-Id: <01GU964NGLKY94DOYI@caos.caos.kun.nl> >Subj: RE: Periodic Table Widget >>Hi. Does anyone know of an X-Windows/Motif periodic table widget? We >>need something that is available as source code. Thanks, John >> >>John Nicholas >>Pacific Northwest Laboratory > > John, > > I have created a periodic table for X that is a collection of > command widgets. The program it is built into is called MESScad, > a program that originated at ANL and I have significantly modified. > You can get MESScad, source and all, by ftp'ing to > hydrogen.chem.utah.edu. Username:anonymous,password:your email address > it is in pub. Let me know if you have problems. > > > <<>> > Another periodic table program is available from CAOS/CAMM at camms1.caos.kun.nl under /pub/misc. A Gopher server also operates the free service. The program runs for free on telnet port 2034 of camms2.caos.kun.nl. The periodic.c program was designed to be an entirely self contained program module. The code contains all the physical data for the periodic table in the source. The idea is that the entire program can be turned into a subroutine at some point. It currently uses curses for input and output. Someone who already has an X-based application can replace the curses calls with X calls and convert it very easily depending on which widget library you use. I broke the rule of having all data self contained in the program and added the element descriptions for each element from the 1975 CRC Handbook and those files are available at the anonymous site: camms2.caos.kun.nl. A word of caution: Not all the data has been double checked beyond those notated in the source code as being from the CRC Handbook. I make no promises. The program source code is available at the anonymous site as well. Todd M. Miller tmiller@camms2.caos.kun.nl (not a member of this list) From ZURAW%athena@leia.polaroid.com Tue Feb 2 09:36:03 1993 Message-Id: <199302021935.AA12571@oscsunb.ccl.net> Date: 02 Feb 1993 14:36:03 -0500 (EST) From: ZURAW%athena@leia.polaroid.com Subject: 3D structure -> 2D drawing? To: CHEMISTRY@ccl.net Dear Netters, I am looking for a program that will take 3D coordinates and connectivity information and output a 2D drawing. I have a few hundred compounds which I have minimized with either Sybyl or CAChe from which I would like to create a data base that is easy to browse through visually. I'm looking for a substitute for manually redrawing all of the compounds with Chemdraw. I do not want a program that will generate a projection of the 3D drawing. If anyone has any suggestions please respond to me at: ZURAW%athena@leia.polaroid.com I'll summarize the responses to the list. Thanks Michael Zuraw From QINGSONG@MINMET.lan.mcgill.ca Tue Feb 2 17:26:42 1993 Message-Id: <9302022212.AA13826@kona.cc.mcgill.ca> To: chemistry@ccl.net From: QINGSONG@minmet.lan.mcgill.ca Date: 2 Feb 93 17:04:00 Subject: Software for calculating zeta potential Hi, everyone, I am new to this list. I would like to find a software which can calculating the surface potential, and the equilibrium concentrations of species with known K values or unknown K values. Any information would be appriciated. +~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~**~*~*~**~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*+ | QINGSONG ZHANG ,'|_____, / ---, | | | ^^^^^^^^^^^^^^ /| | | | -/--- __/_ | | | Dept. of Min. and Metal. Eng. ! | / | \ \ / | | | | F. D. A. Building #20C ! | \| /\ \/ o | | 3450 University St. ! Tel. (514) 398-8492 | | Montreal H3A 2A7 ! Fax. (514) 398-4492 | | Canada ! e-mail: qingsong@minmet.lan.mcgill.ca | +_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*_*+ From STINCH@IMISIAM.bitnet Tue Feb 2 20:25:26 1993 Message-Id: <199302030038.AA17674@oscsunb.ccl.net> Date: Tue, 02 Feb 93 18:03:40 ITA From: Davide Proserpio Subject: 3rd int. conf. on Chemical structures To: CHEMISTRY@ccl.net Hi, anyone has some details about the 3rd Intl. Conf. on Chemical Structures (6-10-june 1993) the Netherland. I would like to know the program. 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 ****************************************************************