From owner-chemistry@ccl.net Thu Mar 28 10:19:15 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id KAA22032; Thu, 28 Mar 1996 10:04:01 -0500 (EST) Received: from volta for aiba@ir.phys.chem.ethz.ch by bedrock.ccl.net (8.7.1/950822.1) id KAA04678; Thu, 28 Mar 1996 10:02:04 -0500 (EST) Date: Thu, 28 Mar 1996 16:01:53 +0200 Message-Id: <96032816015355@ir.phys.chem.ethz.ch> From: aiba@ir.phys.chem.ethz.ch (Ayaz Bakasov, Phys. Chem., ETH Zuerich (Zentrum)) To: chemistry@ccl.net Subject: CHIRAL MOLECULES - ADDENDUM Dear Netters, thanks for responses which have already arrived to my posting about examples of CHIRAL molecules. I felt I need to clarify a bit my question. I asked for: 1) CHIRAL molecules; 2) which are preferably small, i.e. 4-8 atoms of the 1-3 row [the latter is because I want to make a RELIABLE ab initio calculation on them]; 3) I know that most of biomolecules are chiral, but they are also large, aren't they? 4) a luxury would be a small (a)chiral molecule of atoms from 1-3 rows, which could have different CHIRAL conformers by means of a simple rotation around one of the bonds. They (chiral molecules) are desired to be at least relatively stable, a volatile phase is a good thing, references are welcome not only recent but also old (it turns out that I can trace references with computer not only backward but also forward, as I was taught by e-mail which arrived from here, Zuerich!). Surely, I will post a summary. Eventually, I hope to be able to tell you what are the parity-violating-energy-differences (PVED's) for the enantiomers of molecules you suggested. It's a tricky and fascinating thing. Thanks to all, and I am eagerly awaiting your suggestions. With best regards, Ayaz Bakasov. >From owner-chemistry@ccl.net Sat Mar 30 02:49 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id CAA21287; Sat, 30 Mar 1996 02:49:11 -0500 (EST) Received: from romance.kaist.ac.kr for ccchai@romance.kaist.ac.kr by bedrock.ccl.net (8.7.1/950822.1) id CAA08479; Sat, 30 Mar 1996 02:49:06 -0500 (EST) Received: (from ccchai@localhost) by romance.kaist.ac.kr (8.6.12h2/8.6.9) id QAA19176 for chemistry@ccl.net; Sat, 30 Mar 1996 16:47:40 +0900 From: Chai Chong Chul Message-Id: <199603300747.QAA19176@romance.kaist.ac.kr> Subject: [Q] Best Color Printer !!! To: chemistry@ccl.net Date: Sat, 30 Mar 1996 16:47:39 +0900 (KST) To CCLers.!!! We want to buy color laser printer. We are considering to buy one b/w Tektronix Phaser 550 model and HP color LaseJet. Which is better choice, considering price , maintenance cost, etc... Pleeeeeeeeese , give me good a advice... ____________________________________________________________________________ ___ ___ | | // A I S T Chong Chul Chai(e-mail:ccchai@muse.kaist.ac.kr) | |-// 1 9 9 5 Department of Chemistry and Center for Molecular Science. | |-\\ Korea Adv. Inst. of Sci. & Tech., Tel: 042-869-2853. | | \\ 373-1, Kusungdong, Yusungku, Taejon, 305-701 Korea. --- --- alcohol in ara,csqueen,kids bbs http://muse.kaist.ac.kr/~ccchai ============================================================================ >From owner-chemistry@ccl.net Sat Mar 30 02:48 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id CAA21283; Sat, 30 Mar 1996 02:48:04 -0500 (EST) Received: from romance.kaist.ac.kr for ccchai@romance.kaist.ac.kr by bedrock.ccl.net (8.7.1/950822.1) id CAA08469; Sat, 30 Mar 1996 02:47:59 -0500 (EST) Received: (from ccchai@localhost) by romance.kaist.ac.kr (8.6.12h2/8.6.9) id QAA19165 for chemistry@ccl.net; Sat, 30 Mar 1996 16:46:22 +0900 From: Chai Chong Chul Message-Id: <199603300746.QAA19165@romance.kaist.ac.kr> Subject: [Q] Optimal Spec for Molecular Modelling. To: chemistry@ccl.net Date: Sat, 30 Mar 1996 16:46:22 +0900 (KST) X-Mailer: ELM [version 2.4 PL21-h4] MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-2022-kr Content-Length: 1040 Status: RO To CCLers... In Our Lab, We want to buy new SGI machine. So, We contacted with SGI's Dealers in Korea. And they suggested new model with Mips R10k chips, Solid IMPACT GraphicsCards, 128M RAM, and 4G Hard DISK. But, because we have extra money , We are considering to buy another machine, which is Mips R4400 chips, Solid IMPACT GRAPHICS Cards, 128M RAM, and 4G Hard DISK. First of all, I wish to know how much will it cost in this spec. Secondly, has anyone used R10k chips these days? and if there're any, was there any problem using commercial software for Molecular Modelling , for example QUANTA/MSI, INSIGHT/MSI, SPARTAN, Gaussian92, CERIUS2/MSI etc, and compiling C and Fortran codes. Finally, we want to know how faster the machine with this spec is than old models . Do you think this new model is worth enough in spite of its high cost comparing with older ones? We are really eager to choose "PROPER SPECs" if it is possible. Thanks a lot..!!! >From jeg10@caleb.INS.CWRU.Edu Sat Mar 30 14:17 EST 1996 Received: from caleb.INS.CWRU.Edu for jeg10@caleb.INS.CWRU.Edu by www.ccl.net (8.7.1/950822.1) id OAA23886; Sat, 30 Mar 1996 14:17:27 -0500 (EST) Received: (jeg10@localhost) by caleb.INS.CWRU.Edu (8.6.12/CWRU-2.1-bsdi) id OAA16420; Sat, 30 Mar 1996 14:17:24 -0500 (from jeg10) Message-Id: <199603301917.OAA16420@caleb.INS.CWRU.Edu> Date: Sat, 30 Mar 1996 14:17:24 -0500 From: jeg10@po.CWRU.Edu (Jennifer E. Grant) To: chemistry@www.ccl.net Subject: NMR freeware Reply-To: jeg10@po.CWRU.Edu (Jennifer E. Grant) Content-Type: text Content-Length: 780 Status: RO I received many valuable replies from my colleagues concerning the availability of NMR-processing freeware: *** Gifa (freeware for UNIX) more information on a UNIX freeware program is available at http://tome.cbs.univ-montp1.fr/pub/gifa_v4/ *** SwaN-MR for Macs available through ftp from www.ccl.net *** A PC version for Windows 95 that is in progress, and that is all I know about it - stay tuned. *** Many replies from commercial vendors imploring me to buy their product *********************** I apologize in advance for any replies you may have authored, but have not been forwarded to ccl. Jennifer -- "Wer denkt, schafft" Jennifer E. Grant Department of Biochemistry Phone: (216) 368-3250 Case Western Reserve University >From ross@cgl.ucsf.EDU Fri Mar 29 18:27 EST 1996 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.7.1/950822.1) id SAA17542; Fri, 29 Mar 1996 18:27:05 -0500 (EST) Received: (from ross@localhost) by socrates.ucsf.EDU (8.7.3/GSC4.25) id PAA26151 for CHEMISTRY@www.ccl.net; Fri, 29 Mar 1996 15:26:58 -0800 (PST) From: Date: Fri, 29 Mar 1996 15:26:58 -0800 (PST) Message-Id: <199603292326.PAA26151@socrates.ucsf.EDU> To: CHEMISTRY@www.ccl.net Subject: Resp charge-fitting program free Content-Type: text Content-Length: 1177 Status: RO The Resp program (Restrained ElectroStatic Potential) [1,2] used for deriving charges for the Cornell et al. "new AMBER" force field [3] is now freely available at our web and ftp sites: http://www.amber.ucsf.edu/amber/ ftp://odin.ucsf.edu/pub/amber/resp.tar.Z Included in the tar are a new utility program with instructions by James Caldwell to simplify getting the input ESP grid from Gaussian94, and a script and instructions for use with GAMESS contributed by Hans De Winter. Bill Ross [1] A Well-Behaved Electrostatic Potential Based Method Us- ing Charge Restraints For Determining Atom-Centered Charges: The RESP Model,'' C.I. Bayly, P. Cieplak, W.D. Cornell, and P.A. Kollman, J. Phys. Chem. 1993, 97, 10269. [2] Application of RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solva- tion,'' W.D. Cornell, P. Cieplak, C.I. Bayly, and P.A. Koll- man, J. Am. Chem. Soc. 1993, 115, 9620. [3] Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, Jr. K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A. J. Am. Chem. Soc. 117, 5179-5197 (1995). -- From paul@tammy.harvard.edu Sun Mar 31 13:19:57 1996 Received: from tammy.harvard.edu for paul@tammy.harvard.edu by www.ccl.net (8.7.1/950822.1) id MAA01389; Sun, 31 Mar 1996 12:33:46 -0500 (EST) Received: by tammy.harvard.edu (5.64/10.0) id AA08056; Sun, 31 Mar 96 12:33:35 -0500 Date: Sun, 31 Mar 96 12:33:35 -0500 From: paul@tammy.harvard.edu (Paul Lyne) Message-Id: <9603311733.AA08056@tammy.harvard.edu> To: chemistry@www.ccl.net Subject: DeFT Hi, Does anybody have a makefile, with appropriate optimization flags, for the program DeFT? I want to compile it on HP, SGI, DEC-Alpha. Thanks in advance, Paul