From chemistry-request@ccl.net Thu Jan 30 09:51:41 1992 Date: Thu, 30 Jan 92 09:12:05 -0500 From: stewart@aurora.ucns.uga.edu (David Stewart) To: chemistry@ccl.net Subject: Ampac docs and CHELP/GAMESS Status: R Andy "The Fantom" Fant (fant@{chem3,umbc4,blt}.umbc.edu) writes: > ... (stuff deleted) ... > Finally, are the docs for Ampac availible by ftp anywhere? I don't > remember seeing them at the site at UT where ampac is ftp'able. Please let me > know if you know where I can snarf them. Thank you very much. > ... (stuff deleted) ... You can find these on anon ftp at aix370.rrz.uni-koeln.de as ampac2.1.tar.Z Does anybody know where I can grab a copy of CHELP/GAMESS described in Woods et al., J. Comp. Chem. vol 11 p 297 (1990)? Thanks, David Stewart U of GA dstewart@uga.cc.uga.edu From chemistry-request@ccl.net Thu Jan 30 10:46:15 1992 Date: Thu, 30 Jan 92 09:29:29 EST From: "FOUNTAIN, KEN" To: Subject: Status: R Netters: Re: SADDLE calculations in MOPAC6.0 replying to A. Fant. I have indeed received the infamous "This message should never occur Consult a programmer" line when I used mirror image beginning geometries for a degenerate SN2 reaction replacing Cl- with Cl- on methyl. K.R.Fountain sc18@NEMOMUS From chemistry-request@ccl.net Thu Jan 30 12:09:14 1992 Date: Thu, 30 Jan 1992 11:40:27 -0500 From: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Status: R > You can find these on anon ftp at aix370.rrz.uni-koeln.de as ampac2.1.tar.Z > Does anybody know where I can grab a copy of CHELP/GAMESS described in > Woods et al., J. Comp. Chem. vol 11 p 297 (1990)? > Thanks, > David Stewart > U of GA > dstewart@uga.cc.uga.edu This is NOT the AMPAC2.1 manual and it's an old version. Unfortunately, the new version is not available. Ya-Jun Zheng From chemistry-request@ccl.net Thu Jan 30 12:21:07 1992 Date: Thu, 30 Jan 92 11:59:58 -0500 From: mckelvey@Kodak.COM To: osc@Kodak.COM Status: R 1992 GORDON CONFERENCE ON COMPUTATIONAL CHEMISTRY JUNE 29 - JULY 3, 1992 NEW HAMPTON, N.H. USA CHAIRMAN: J. MCKELVEY, EASTMAN KODAK CO., ROCHESTER, N.Y. 14650-2216 PHONE 716-477-3335 FAX 716-722-2327 INTERNET: MCKELVEY@KODAK.COM VICE-CHAIRMAN: K. N. HOUK, CHEM. DEPT., UNIV. CA., LOS ANGELES, CA. 90024 PHONE 310-825-3958 FAX 310-206-4038 INTERNET: HOUK@UCLACH.CHEM.UCLA.EDU MONDAY Morning MOLECULAR MECHANICS Chair:W. Guida Speakers K. Lipkowitz MODELING ENANTIOSELECTIVITY IN CHIRAL CHROMATOGRAPHY A. Brunger APPLICATION OF SIMULATED ANNEALING FOR CONFORMATIONAL SEARCHES OF PROTEINS R. Elber REACTION PATH STUDIES OF CONFORMATIONAL TRANSITIONS AND LIGAND DIFFUSION IN PROTEINS Afternoon/Evening Poster Session Chair: K. Houk TUESDAY Morning LOCAL DENSITY FUNCTIONAL THEORY: AN ALTERNATIVE TO HARTREE-FOCK THEORY? Chair:D. Dixon CHEMICAL APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY Speakers A. Becke DENSITY FUNCTIONAL THERMOCHEMISTRY T. Ziegler A STUDY OF STRUCTURE AND REACTIVITY OF ORGANOMETALLIC COMPLEXES USING DENSITY FUNCTIONAL THEORY D. Salahub QUANTUM MECHANICAL MODELING USING DENSITY FUNCTIONAL THEORY Evening DYNAMICS IN ELECTRONIC STRUCTURE THEORY Chair:C. Culberson Speakers M. Field USE OF DYNAMICS IN Q.M. FOR DETERMINATION OF ELECTRONIC STRUCTURES OF GROUND AND EXCITED STATES M. Teter DYNAMIC REACTIONS IN EXTENDED SYSTEMS: DEFECT FORMATION IN SIO2 WEDNESDAY Morning DIELECTRIC MEDIA Chair:C. Cramer Speakers A. Warshel COMPUTER SIMULATIONS OF CHEMICAL PROCESSES IN PROTEINS IN SOLUTION B. Honig CONTINUUM TREATMENT OF HYDROPHOBIC AND ELECTROSTATIC FREE ENERGIES N. Richards MODELING PHOTOACTIVE PEPTIDE MIMETICS IN GAS PHASE AND SOLUTION Afternoon Discussion FORCE FIELDS Chair:K. Merz Afternoon/Evening Poster Session Chair:K. Houk THURSDAY Morning ELECTRONIC STRUCTURE THEORY Chair:S. Topiol Speakers R. Friesner NEW ALGORITHMS FOR ELECTRONIC STRUCTURE CALCULATIONS FOR LARGE MOLECULES W. Thiel SEMIEMPIRICAL METHODS: CURRENT STATUS AND PERSPECTIVES M. Guest QUANTUM CHEMISTRY ON PARALLEL PROCESSORS: ALGORITHMS AND APPLICATIONS Evening GRAPHICS AND REACTIVITY Chair:K. Houk Speakers J. Weber CHEMICAL REACTIVITY AND MOLECULAR GRAPHICS A. Lesk COMPUTER GRAPHICS AND COMPUTATIONAL ANALYSIS OF PROTEIN STRUCTURE FRIDAY Morning QUANTUM MODELING AND SOLIDS Chair:R. Felton Speakers R. Messmer A NEW TYPE OF CLASSICAL FORCE FIELD WITH EXPLICT ELECTRONIC DEGREES OF FREEDOM: THEORY AND APPLICATION V. Smith COMPUTATIONAL CHEMISTRY OF SOLIDS: FROM THE MICROSCOPIC TO THE MACROSCOPIC. _______________________________________________________________________ FOR REGISTRATION INFORMATION PLEASE CONTACT GORDON RESEARCH CONFERENCES GORDON RESEARCH CENTER UNIVERSITY OF RHODE ISLAND KINGSTON, RHODE ISLAND 02881-0801 PHONE 401-783-4011, 401-783-3372 FAX 401-783-7644 SPECIAL BUSSES FROM AND TO BOSTON'S LOGAN AIRPORT ARE AVAILABLE THROUGH GORDON RESEARCH CONFERENCE OFFICE. SPECIAL AIR FARES FOR US AIR (45% OFF COACH, OR 5% OFF SUPERSAVER) AND AMERICAN AIRLINES (47% OFF COACH, OR 5% OFF SUPERSAVER) THROUGH ROSENBLUTH TRAVEL AGENCY (800-346-7756) BY SPECIFYING 'COMPUTATIONAL CHEMISTRY GORDON CONFERENCE'. THE GORDON CONFERENCE OFFICE HAS MADE SIMILAR ARRANGEMENTS (40% OFF COACH AND 5% OFF SUPERSAVER) FOR ALL CONFERENCES WITH UNITED AIRLINES: REFERENCE NUMBER 514-XG. FOR THOSE USING THE SUPERSAVER RATES WHO WILL NEED OVERNIGHT ACCOMODATIONS FOR SATURDAY NIGHT, JUNE 27, THE GORDON CONFERENCE OFFICE HAS MADE ARRANGEMENTS FOR ROOMS AT $50/ROOM, UP TO QUADRUPLE OCCUPANCY, AT THE HOLIDAY-INN-WEST, MANCHESTER, N. H.,(603-669-2660). THIS IS READILY ACCESSIBLE BY GROUND TRANSPORTATION FROM LOGAN AIRPORT BAGGAGE-PICKUP LEVEL TO MANCHESTER BUS STATION. CONCORD TRAILWAYS (A.M.): 7:30,9:15,11:15; (P.M.):12:45,2:15,4:15, 5:15,7:30,9:30 COST: $13. VERMONT TRANSIT (AM): 11:40; (PM):2:45,6:45 COST: $13. TAXI FROM BUS STATION TO HOLIDAY-INN-WEST, $5. FLIGHTLINE LIMO EVERY 1/2 HOUR FROM LOGAN, $24 (800-245-2525). A CASH-BAR GET-TOGETHER FOR ALL THE ATTENDEES OF ALL THE CONFERENCES STAYING THERE HAS BEEN ARRANGED FOR SATURDAY NIGHT, JUNE 26. LATE CHECKOUT HAS BEEN ARRANGED FOR THE 28TH, AND ON SUNDAY BUSSES FROM LOGAN WILL STOP AT THE HOLIDAY INN ON THE WAY TO THE CONFERENCE SITES. THESE TRANSPORTATION COSTS ARE IN ADDITION TO COSTS ($17 EACH WAY) FROM MANCHESTER/LOGAN TO/FROM THE CONFERENCE SITE. From chemistry-request@ccl.net Thu Jan 30 15:05:14 1992 Date: Thu, 30 Jan 1992 13:45 CST From: Andy Holder Subject: AMPAC 2.1 Manual To: CHEMISTRY@ccl.net Status: R OK, I've been peppered with enough requests that I will post the AMPAC 2.1 manual in the anonymous ftp directory here at the Univ. ersity of Missouri-Kansas City (see below for node name). The file is in a subdirectory AHOLDER and under that AMPAC. Note that this is a version of the manual in Macintosh WORD format. Please ftp it with "Binary" or "MacBinary" format. This will insure that you will be able to unpack the Stuffit archive and get a reasonable chance at it printing. Also found in this now permanent ftp site is a VAX/VMS version of AMPAC 2.1 with some slight modifications and a VAX/VMS version of the ever popular AMPGAUSS. Enjoy! Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=