From chemistry-request@ccl.net Wed Jul 29 01:21:19 1992 Date: Wed, 29 Jul 92 12:43:46 EST From: (Dr.) Dave Winkler Subject: New mail exploder To: chemistry@ccl.net Status: RO ___________________________________________________________________________ ANCHODD: A NATIONAL COMPUTER NETWORK FOR THE EXCHANGE OF INFORMATION BETWEEN DRUG SCIENTISTS. This electronic clearinghouse has been established to provide a means for rapid communication between scientists working in the drug sciences, with a view to sharing skills and resources and identifying potential research collaborators. ANCHODD (Australian National Clearinghouse on Drug Development) functions in principle like an announcement at a scientific meeting, except that the audience are the recipients of electronic mail messages and their number and geographical dispersal is virtually unlimited. ANCHODD is an initiative of the CENTRE FOR PHARMACOLOGY, MEDICINAL CHEMISTRY AND TOXICOLOGY AT THE UNIVERSITY OF TASMANIA. The initial focus was on the complimentary fields of medicinal chemistry and pharmacology testing where there is an obvious need for collaboration between those who synthesize or isolate potential new drugs, and those who can characterise a drug's pharmacological properties. However, applications of ANCHODD are not limited to this situation, and ANCHODD can be used wherever drug scientists need to establish rapid contact with others who are potential suppliers of goods or services. Three Australian scientific societies have supported ANCHODD: The Royal Australian Chemical Institute, RACI (Division of Medicinal and Agricultural Chemistry); The Australasian Society of Clinical and Experimental Pharmacologists and Toxicologists, ASCEPT; and The Australasian Pharmaceutical Sciences Association, APSA. ANCHODD uses the Australian Academic and Research Network (AARNet) a new high-speed computer network , which was established by Australian Universities to facilitate just this sort of interaction amongst the academic and research community. Pharmaceutical companies can become affiliate members of AARNet through links with a sponsoring University or CSIRO Division. ANCHODD is an electronic mail address at the University of Tasmania. Any message sent to ANCHODD is automatically broadcast to all addresses on its mailing list. To join ANCHODD , send your request for registration to the email address: listserv@cc.utas.edu.au followed by the message "subscribe anchodd Fred Bloggs" (but substituting your own name for Fred's). Inquiries are welcome. If you are interested in ANCHODD but do not have an electronic mail address, then please contact Stuart McLean (fax 002-202870) for advice. ____________________________________________________________________________ Stuart McLean Telephone (002) 202 199 School of Pharmacy Facsimile (002) 202 870 University of Tasmania International callers: GPO Box 252C, Hobart 7001 please use 61 02 in place of 002 Australia --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 10:52:15 1992 Date: Wed, 29 Jul 92 13:07:11 GMT From: jpj@lotus.medicine.rochester.edu (Jeffrey P. Jones) To: CHEMISTRY@ccl.net Subject: MOBOSOL Status: R Sorry for the confusion. The ftp site for MOBOSOL is crocus.medicine.rochester.edu or 128.151.16.31. ############################################################################## Surface Mail Jeffrey P. Jones U. of Rochester Department of Pharmacology 601 Elmwood Ave. Rochester, NY 14642 internet jpj@lotus.medicine.rochester.edu %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 11:44:45 1992 Date: Wed, 29 Jul 92 06:52:29 -0700 From: Mark Benzel To: CHEMISTRY@ccl.net Subject: RE:AVS CHEM Viewer Status: R In response to the following query: > Dear Netters, > How does one get the AVS Chemistry Viewer? > Thanx, Ken Fountain (sc18@NEMOMUS) The person to contact is Richard Hedges who is in the Sunnyvale, CA office of Molecular Simulations. Phone: 408-732-9090 Fax: 408-732-0831 Mark Benzel Molecular Simulations, Inc. E-mail: Mark.Benzel@msi.com Phone: 408-522-9211 Fax: 408-732-0831 --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 12:47:44 1992 Date: Wed, 29 Jul 92 10:24:33 EDT From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) To: chemistry@ccl.net Subject: MacroModel Mailing List Status: R I am going to be working with Clark Still on MacroModel. My experience with the Biosym mailing list -- and with this one -- leads me to believe that a MacroModel mailing list would be a Good Thing. It would help users trade information and it would help us developers track down bugs and learn what new features users would like to see incorporated. I feel that such a list is most effective when run by and for users. Therefore I am soliciting a volunteer to run the mailing list. I have all the necessary scripts and procedures to set it up, and am willing to help. The person running the list should be a MacroModel user who is willing to take the time to do this. Setting up the list will probably take about 3 hours, and thereafter about one hour's work a week will be necessary to keep the list up to date. The list should be maintained on a stable machine accessible to the Internet. The CPU load that this adds to the machine is negligible. -P. ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************* Peter S. Shenkin, Department of Chemistry, Barnard College, New York, NY 10027 (212)854-1418 shenkin@avogadro.barnard.columbia.edu shenkin@cunixf.BITNET ******************** The singular of "media" is "medium". ******************** --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 14:18:17 1992 Date: Wed, 29 Jul 92 09:00:50 -0700 From: zheng@violet.berkeley.edu To: chemistry@ccl.net Subject: DFT calculation and ab initio Status: R I am doing a calculation using the DFT program such as Dmol and the SCF total energy is very different from what I got using G90 at similar basis set. What is the relationship between these two total energies? Should not they be the same 9in principle)? Any help will be appreciated. Yajun Zheng --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 16:42:25 1992 Date: Wed, 29 Jul 1992 11:49:15 -0500 From: theresa@si.fi.ameslab.gov (Theresa Windus) To: -s@si.fi.ameslab.gov, G92@si.fi.ameslab.gov, chemistry@ccl.net, Status: R Fellow netters: I have recently had the chance to use Gaussian92 for an MP2 analytical hessian run on a structure that I had optimized using Gaussian88. Much to my surprise, I found that the default is to use the frozen core unstead of the full correlation option. It was my understanding (however wrong this may be) that the full correlation is needed when doing MP derivatives. I have not been able to track down a paper that discusses the use of the frozen core for the derivatives. If someone out there knows of the reference or understands the mathematics behind this, I would be most appreciative of any help. Also, any experience between the difference in structures and frequencies obtained by the two methods would be useful. Thanks, Theresa Windus Department of Chemistry Iowa State University Ames, IA 50010 e-mail: theresa@si.fi.ameslab.gov --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 18:06:53 1992 Date: 29 July 1992 12:01:39 CDT From: Bob Goldstein 6-6664 Subject: MOIL To: CHEMISTRY@ccl.net Status: R Recently the MOIL package (MOlecular dynamics at ILlinois) was announced on this list. Unfortunately, due to hardware problems, the original ftp site is off the network for an undetermined amount of time. MOIL, however, is temporarily available for anonymous ftp from gluon.cc.uic.edu, at least until the hardware problems can be fixed. MOIL is located in the pub/moil (for the README file) and pub/moil/dist (for the tar files) directories. Any problems with gluon should be reported to bobg@gluon.cc.uic.edu or u09872@uicvm.uic.edu (same person). bobg --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Wed Jul 29 23:21:22 1992 Date: 29 Jul 1992 13:22:14 -0500 (CDT) From: Christopher Cramer Subject: AMSOL version 3.0 To: chemistry@ccl.net Status: R NEW VERSION OF AMSOL We are pleased to announce the availability, via QCPE, of a new version (3.0) of AMSOL. This will be cataloged by QCPE as program 606-version 3.0. AMSOL is a semiempirical SCF package for calculating free energies of solvation of neutral and charged solutes in aqueous solution. It also performs gas-phase calculations, if desired. AMSOL-version 3.0 is based on AMPAC-version 2.1. It differs from AMSOL-version 1.0, the previous version distributed by QCPE, in two major ways: 1. AMSOL-version 3.0 includes two new methods: AM1-SM2 and PM3-SM3 (see references below). 2. Whereas AMSOL-version 1.0 was distributed only in a Cray-2 version, AMSOL-version 3.0 is a portable package that has been tested successfully on an IBM RS/6000 workstation, a Silicon Graphics IRIS 4D workstation, and a Sun SparcStation as well as on a Cray-2, Cray X-MP-EA, and a Cray Y-MP. In addition to the portable version, the distribution tape contains a file of subroutines that may be substituted into version 3.0 to make a partially optimized Cray-specific version called 3.0c. (This extra file is distributed with all copies of the portable code.) Additional enhancements include parameters for phosphorus, allowing the calculation of the solvation free energy from either or both the frozen electronic wave function and/or frozen nuclear geometry, user control of various parameters used in the calculation of solute energies, an increased number (40) of test runs, and improved output. QCPE can distribute AMSOL in both the VAX COPY and tar tape formats. AMSOL-version 3.0c is distributed as part of the AMSOL-version 3.0 package in either case. Note that QCPE includes a copy of the AMPAC manual with all orders for AMSOL. More information about AMSOL-version 3.0 is contained in the updated catalog description available from QCPE. 606. AMSOL: An SCF Program for Calculating Free Energies in Aqueous Solution (Version 3.0) by Christopher J. Cramer, Gillian C. Lynch, and Donald G. Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431 (based on AMPAC-version 2.1, by D. A. Liotard, E. F. Healy, J. M. Ruiz, and M. J. S. Dewar) AM1-SM2: "An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation," C. J. Cramer and D. G. Truhlar, Science 256, 213-217 (1992). PM3-SM3: "PM3-SM3: A General Parameterization for Including Aqueous Solvation Effects in the PM3 Molecular Orbital Model," C. J. Cramer and D. G. Truhlar, Journal of Computational Chemistry, in press. (Preprints are available as UMSI Research Report 92/98 from Research Reports Coordinator, Minnesota Supercomputer Institute, 1200 Washington Avenue South, Minneapolis, MN 55415.) AMSOL-version 3.0 is written in FORTRAN 77 with the INCLUDE extension. It has been tested on Cray-2, Cray X-MP-EA, and Cray Y-MP computers with the UNICOS 6.1 and 6.1.5a versions of Unix and the cft77 compiler, on an IBM RS/6000 workstation with the AIX Unix operating system version 3.1.5, on a Sun SparcStation 4/330 with the SunOS operating system 4.0.3, and on an IRIS 4D workstation with the IRIX Unix operating system version 4.0.1. It is distributed as a set of 108 files, including C shell scripts for compiling and linking, for interactive job submission, and for submitting batch jobs under the NQS queuing system. The distribution also includes a brief on-line manual (ASCII documentation file), which assumes that the user is familiar with AMPAC, a 40-run test suite, and a set of subroutines with Cray library calls which may be used to make a partially optimized Cray version, called version 3.0c. AMSOL-versions 3.0 and 3.0c are unlicensed. FORTRAN 77 with INCLUDE extension; portable Unix version (3.0) and Cray version (3.0c) Lines of FORTRAN code: 27,799 Total length of distribution files, including FORTRAN code, Unix scripts, test suite, and documentation file: 35,567 lines --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net ---