From jkl@ccl.net Fri May 24 00:33:23 1991 To: chemistry@ccl.net Subject: Free kinetics program in C Date: Fri, 24 May 91 00:36:13 EDT From: jkl@ccl.net Status: R Dear Computational Chemistry Folks (What is Computational Chemistry, and Who we really are ?) For people interested in kinetics there is a program to solve kinetic equations kindly submitted by Mike Whitbeck from Desert Research Institute. For those not interested in kinetics, the program contains an excellent stiff diferential equations code. The program is really nice and in C. The total size of files is about 200kB. People with ftp access can get it in the following way (assuming you are on unix machine): cd to_the_directory_you_want_kinetics_program_to_be ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: your_email_address ftp> cd pub/kinetics ftp> get note ftp> binary ftp> get react.tar.Z ftp> quit Then you uncompress and untar the react.tar.Z as: zcat react.tar.Z | tar xvof - (if your UNIX does not allow "o" option in tar, you need to be a root). For those unlucky ones without ftp connection, I made the program available by e-mail interface, since it is small enough to do it this way. Start with sending a three-line message to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET send kinetics/note from chemistry send kinetics/list_of_files from chemistry send kinetics/oscpostfile from chemistry Read the "note" file to see if you want to go on. Then (if so), look at "list_of_files" file which lists all the files for this program. Then, EDIT OUT header from "oscpostfile" and send it to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. Now patiently collect the files as they arrive by mail (look at Subject: line which tells you the file name). Jan Labanowski Working past midnight (it is too hot and humid to sleep) jkl@ccl.net JKL@OHSTPY.BITNET From chemistry-request@ccl.net Fri May 24 00:57:43 1991 Date: Fri, 24 May 1991 13:53:26 GMT From: B_DUKE@DARWIN.NTU.EDU.AU (Brian Duke) Subject: Questionaire on teaching Comp Chem To: CHEMISTRY@ccl.net Status: R 24 May 1991. Dear Computational Chemistry List Subscriber, My colleague, Brian O'Leary from the Chemistry Department of the University of Alabama in Birmingham, and I are surveying university chemistry departments to determine the extent of teaching of computational chemistry at all levels. Our letter and questionaire is being sent to Chairmen or Heads of Chemistry Departments and to some individuals who we have identified as the most likely people to be able to reply. To gain an extra and perhaps different perspective, we would like replies also from people who subscribe to the Computational Chemistry list. The letter sent to departments is below. You will not that it is being sent to chemistry departments. We wish through the list to receive replies form people doing computational chemistry in other departments as well as those in chemistry departments. You will also see it is restricted at this stage to a few english speaking countries. We wish to receive replies through the list from other countries as well as USA, UK, Australia, NZ and Canada. The only change to the original questionaire is a request for you to identify your university, your department and your status (Ph D student, Faculty etc). Please answer these questions so we can see where we are getting information from the same place. Thank you for your assistance. We will submit a summary of results to the list. Letter sent to departments: Dear Colleague, The field of computational chemistry is growing, with increasing opportunities for employment of our graduates, particular those with postgraduate degrees. This survey is an attempt to discover how far we have progressed in training our students in this area and how much we are using computers with students in the related areas of bonding theory, quantum chemistry, structure determination and spectroscopy. Initially, the survey is directed at Chemistry Departments in Australia, the USA, the UK, Canada and New Zealand. I have left the survey as open ended as possible and welcome additional information and ideas. I realise that this will take a little time to fill in, but I would appreciate your assistance. Please pass this on to the people in your department who are most likely to have this information and arrange for the completed survey to be sent to me as soon as possible. All respondents will receive a copy of the report that will be compiled from the results. A STUDY OF THE PLACE OF COMPUTATIONAL QUANTUM CHEMISTRY IN UNIVERSITY CHEMISTRY CURRICULUM Please return the completed survey by e-mail to Brian Duke. ---------------------------------------------------------- Name of your university Name of your department Your status (Faculty, Ph D student etc) 1. At which levels to you include computational quantum chemistry in the chemistry curriculum? 1. B Sc courses 2. B Sc projects 3. B Sc Honours courses 4. B Sc Honours projects 5. Masters courses 6. Masters research 7. Ph D courses 8. Ph D research Mark the appropriate item by indicating the approximate number of hours of student work, including both class contact and private study, that would be devoted to computational chemistry by students selecting options that maximise their involvement with this field of study. For Ph D students doing research in this area, you could just state "full time". If any item is not applicable in your institution, please mark that item with N/A. 2. Are the following items included in core or elective units available to chemistry major students in your undergraduate curriculum? 1. Programming in FORTRAN. 2. Programming in some other language (please specify). 3. Experience with computer molecular modelling packages. 4. Use of computer programs for Molecular Mechanics or related method (please specify). 5. Use of computer programs for Huckel theory calculations. 6. Use of computer programs for ab initio molecular orbital calculations (e.g. GAUSSIAN90, GAMESS etc). 7. Use of any other quantum chemistry method (please specify). 8. Use of computer programs for analysing molecular spectra (please specify). 9. Use of computers in other other way that you consider relevant to computational chemistry or preparing students for later work in computational chemistry (please specify). 3. Are the following items included in core or elective units available to chemistry students in your Masters curriculum? 1. Programming in FORTRAN. 2. Programming in some other language (please specify). 3. Experience with computer molecular modelling packages. 4. Use of computer programs for Molecular Mechanics or related method (please specify). 5. Use of computer programs for Huckel theory calculations. 6. Use of computer programs for ab initio molecular orbital calculations (e.g. GAUSSIAN90, GAMESS etc). 7. Use of any other quantum chemistry method (please specify). 8. Use of computer programs for analysing molecular spectra (please specify). 9. Use of computers in other other way that you consider relevant to computational chemistry or preparing students for later work in computational chemistry (please specify). 4. Are the following items included in courses available to your chemistry Ph D students? 1. Programming in FORTRAN. 2. Programming in some other language (please specify). 3. Experience with computer molecular modelling packages. 4. Use of computer programs for Molecular Mechanics or related method (please specify). 5. Use of computer programs for Huckel theory calculations. 6. Use of computer programs for ab initio molecular orbital calculations (e.g. GAUSSIAN90, GAMESS etc). 7. Use of any other quantum chemistry method (please specify). 8. Use of computer programs for analysing molecular spectra (please specify). 9. Use of computers in other other way that you consider relevant to computational chemistry or preparing students for later work in computational chemistry (please specify). 5. What text books, if any, do you use to support courses and other work in computational chemistry and related areas in the undergraduate curriculum? 6. What text books, if any, do you use to support courses and other work in computational chemistry and related areas in the Master's degree curriculum? 7. What text books, if any, do you use to support courses and other work in computational chemistry and later areas at the Ph D level? The questionaire can be expanded out in your editor to give space for your replies. The whole can then be e-mailed direct to me. Thank you for your cooperation. Brian Duke School of Chemistry and Earth Sciences, Northern Territory University GPO Box 40146, Casuarina, NT 0811, Australia. Phone 089-466702 FAX 089-410460 E-mail B_DUKE@DARWIN.NTU.EDU.AU From chemistry-request@ccl.net Fri May 24 04:03:05 1991 Date: Fri, 24 May 91 00:39:47 PDT From: ross@zeno.mmwb.ucsf.EDU (Bill Ross) To: chemistry@ccl.net Subject: amber/avs question Status: R Has anyone had any experience with translating Amber dynamics trajectories into AVS animations, e.g. is there a program to read the Amber parameter and coordinate files and feed into an AVS network? Bill Ross From chemistry-request@ccl.net Fri May 24 07:53:06 1991 Date: Fri, 24 MAY 91 10:41:07 GMT From: EA_MOORE%VAX.ACS.OPEN.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: NMR SHEILDING TENSORS Status: R Does anyone know of a public domain package for calculating chemical shift tensors other than RPAC.We have a VAX/VMS system. Elaine A. Moore From chemistry-request@ccl.net Fri May 24 08:50:23 1991 Date: Fri, 24 May 91 08:18:10 EDT From: Kevin Moore To: EA_MOORE%VAX.ACS.OPEN.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU Subject: NMR SHEILDING TENSORS Status: R Date: Fri, 24 MAY 91 10:41:07 GMT From: EA_MOORE%VAX.ACS.OPEN.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU X-Original-Sender: JANET "EA_MOORE@UK.AC.OPEN.ACS.VAX" Sender: chemistry-request@ccl.net Precedence: bulk Does anyone know of a public domain package for calculating chemical shift tensors other than RPAC.We have a VAX/VMS system. Elaine A. Moore - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Elaine, We have a version of Ditchfield's GIAO code which runs quite nicely on a VMS system. It uses Gaussian 86 checkpoint files, but could quickly be modified to interface with Gaussian 90 (this has been done for a Cray version that we have). An older version of this code is available from QCPE. If you would like a copy of our optimized code, contact: Dr. Don Chesnut Dept. of Chemistry Duke University Durham, NC 27706 (919) 684-2414 e-mail: dbc@chemvax.chem.duke.edu +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ || Kevin Moore North Carolina Supercomputing Center || || Scientific Support Analyst (919) 248-1179 || || "Let us learn to dream gentlemen, and then perhaps we shall learn the || || truth." -- August Kekule, 1890 || +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@ccl.net Fri May 24 10:25:06 1991 Date: Fri, 24 May 91 08:47:56 CDT From: "Dr. Dennis Gerson" To: chemistry@ccl.net Subject: RPAC Equivalent Software Status: R Elaine, we are using the TEXAS set of codes from Peter Pulay's group at the University of Arkansas. The codes run on UNIX, MVS/VM and VMS systems. The results are better than the RPAC program. I would suggest you contact Dr. Peter Pulay at the Chemistry Department, University of Arkansas. Dennis Gerson IBM internet: gerson@dfwvm03.vnet.ibm.com From jkl@ccl.net Fri May 24 17:22:59 1991 Date: Fri, 24 May 91 16:58:34 EDT From: jkl@ccl.net Subject: Basis set library available To: chemistry@ccl.net Status: R The program and data files come from Mike Peterson from Department of Chemistry at the University of Toronto, E-mail: mgauss@alchemy.chem.utoronto.ca Tel: (416) 978-7094, Fax: (416) 978-8775), the place where MONSTERGAUSS lives. This program will extract basis sets listed in the book: "Handbook of Gaussian Basis Sets" by R. Poirier, R. Kari and I.G. Csizmadia Elsevier Science, New York, 1985. The basis sets are listed in the format required by MonsterGauss program, but can be easlily edited to formats required by other programs. The basis sets are referenced as in the book. You need the book (or numbers of basis sets from the book to use the program) to use the program. The total size of all data files and the program is ~300kB. How to get the program and data. 1. For guys who have ftp: ========================= ftp www.ccl.net (or ftp 128.146.36.48) login: anonymous password: Your_email_address ftp> cd pub/chemistry/basissets ftp> binary ftp> get basissets.tar.Z ftp> quit then: zcat basissets.tar.Z | tar xvof - 2. For guys who do not have ftp: =============================== Send the following text to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET: ------- cut from here -------- send basissets/basis.f from chemistry send basissets/basis1.dat from chemistry send basissets/basis2a.dat from chemistry send basissets/basis2b.dat from chemistry send basissets/basis3.dat from chemistry send basissets/basis4a.dat from chemistry send basissets/basis4b.dat from chemistry send basissets/basis5.dat from chemistry send basissets/basis6.dat from chemistry send basissets/makefile from chemistry send basissets/posting from chemistry send basissets/readme from chemistry ------- until here ---------- Jan Labanowski Ohio Supercomputer Center jkl@ccl.net JKL@OHSTPY.BITNET