From jim@quanta.phy.ohiou.edu Fri Mar 12 04:51:15 1993 Date: Fri, 12 Mar 93 04:51:15 GMT From: jim@quanta.phy.ohiou.edu (Jim Poole) Message-Id: <9303120451.AA00720@quanta.phy.ohiou.edu> To: CHEMISTRY@ccl.net, charmm-bbs@emperor.harvard.edu Subject: source for CONGEN Does anyone in the CHARMm or Computanional Chemistry list have any information about the program CONGEN by Bruccoleri and Karplus (Biopolymers 26, 137-168 (1987))? Is this program available from any of commercial venders, QCPE, anonymous FTP, or the authors? Can anyone who may have used it give estimates of cpu time needed to build sidechains for 10 residues, 25 residues, or 100 residues(gasp!)? I have read the appropriate references and I am very interested in this program. Thanks in advance, Jim Poole, Ohio University, Dept. of Chemistry phone (614) 593-1744 fax (614) 593-0l48 email jim@quanta.phy.ohiou.edu or jpoole@oucsace.cs.ohiou.edu From stumpe@spint.compuserve.com Thu Mar 11 20:34:30 1993 Date: 12 Mar 93 01:34:30 EST From: To: Subject: MOBY Message-Id: To: >Internet:chemistry@ccl.net From: Stumpe@spint.compuserve.com Subj: Re:MOBY Dear Fellow Netters, Thank you for the overwhelming number of requests for more information on MOBY following my posting of yesterday Re: Software wanted. The number of responses exceeds my capacity. We are in the finishing process of putting together an interactive demo, which will be available for downloading from SVSERV@DHDSPRI6.BITNET from Tuesday next week. I will announce its availability separately. There is a lot more interesting stuff on our mailer (send HELP and DIRALL for info). MOBY is a commercial program. And I do not dare promoting it via INTERNET <;-). There is an etiquette. MOBY is available from Springer-Verlag. We offer a step discount for multiple orders and there is a *Student Edition* available. Please write, phone or send a message *including your full mailing address* to: In North America: Springer-Verlag New York Electronic Media Services c/o Ms. Raye Hazan 175, Fifth Avenue New York, NY 10010 USA Phone: (212) 460-1653 Fax: (212) 473-6272 InterNet: Hazan@SPINT.CompuServe.com elsewhere: Springer-Verlag Corporate Development c/o Dr. U. Hebgen TiergartenStr. 17 D(W)-6900 Heidelberg Germany Phone: +49-(0)6221-487 406 Fax: +49-(0)6221-487 288 InterNet:Griepke@SPINT.CompuServe.com Yours Sincerely Dr. Rainer Stumpe Chemistry Editorial Springer-Verlag Tiergartenstr. 17 D(W)-6900 Heidelberg Phone: +49-(0)6221-48 73 10 Fax: +49-(0)6221-41 39 82 INTERNET:stumpe@spint.compuserve.com From ravishan@swan.wesleyan.edu Fri Mar 12 04:30:27 1993 Date: Fri, 12 Mar 93 09:30:27 -0500 Message-Id: <9303121430.AA24211@swan.wesleyan.edu> From: G. Ravishanker To: PODOSNNA%NYUACF1.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: Software for PC Hi I will be teaching a modeling course here at Wesleyan in the Fall and we are putting together our course on a 486PC running MS Windows and Hyperchem. HyperChem is marketed by Autodesk. Ravi **************************************************************************** * Ganesan Ravishanker Ph: (203) 344-8544 Ext. 3110 * * Coordinator of Scientific Computing, Fax:(203) 344-7960 * * Adjunct Associate Professor(Dept. of Chem.) * * Wesleyan University e-mail:ravishan@swan.wesleyan.edu * * Middletown, CT 06457. * **************************************************************************** From KIMC@bohr.chem.sfu.ca Fri Mar 12 03:22:59 1993 Message-Id: To: chemistry@ccl.net From: KIMC@bohr.chem.sfu.ca Organization: Simon Fraser University (SFU_CHEM) Date: 12 Mar 93 11:22:59 PST Subject: PROAIMS and MNDO/d Dear Sir: I am looking for two programs which I want to use to my calculation. 1) I want to use program called PROAIMS written by Bader to calculate charge. 2) I want to get MNDO/d which allows me to use d-orbitals for Br. See Theor. Chim. Acta, 81, 391 (1992). and Int. J. Quantum Chemistry, 44, 807 (1992). According to these reference, MNDO/d is pretty good program. Please help me. Thanks a lot in advance. Chan Kim E-mail: kim@sfu.ca Dept. of Chemistry, Simon Fraser University Canada From ONDRECHEN@northeastern.edu Fri Mar 12 10:51:43 1993 Date: 12 Mar 1993 15:51:43 -0500 (EST) From: ONDRECHEN@northeastern.edu Subject: ACS-NERM program To: chemistry@ccl.net Message-Id: <01GVQ5FZAQCY936KWO@northeastern.edu> Thanks to all of those who submitted talks or posters to the ACS-NERM meeting (NORTHEASTERN UNIVERSITY, BOSTON JUNE 22-25, 1993) The program looks good. It would be nicer still to have more contributions. Since time is short, please FAX or e-mail Title Authors Affiliation to : internet: ondrechen@nuhub or: FAX: (617) 437-8795 Thanks, Mary Jo Ondrechen oops: BITNET: ondrechen@nuhub internet: ondrechen@northeastern.edu From siroiss@CERCA.UMontreal.CA Fri Mar 12 12:46:32 1993 From: siroiss@cerca.umontreal.ca (Suzane Sirois) Message-Id: <9303122246.AA02855@balzac.CERCA.UMontreal.CA> Subject: AMINO ACIDS To: CHEMISTRY@ccl.net Date: Fri, 12 Mar 1993 17:46:32 -0500 (EST) I would like to have references for the bond length the infrared spectra and the dipole moment of amino acids that i can compared with DFT calculation