From ragno@serifos.caspur.it Thu Apr 4 02:20:43 1996 Received: from serifos.caspur.it for ragno@serifos.caspur.it by www.ccl.net (8.7.1/950822.1) id BAA09355; Thu, 4 Apr 1996 01:53:15 -0500 (EST) Received: by serifos.caspur.it; id AA15254; Thu, 4 Apr 1996 08:52:56 +0200 Date: Thu, 4 Apr 1996 08:52:55 +0200 (MET DST) From: Gianluca Sbardella To: chemistry@www.ccl.net Subject: CCL: Other mail-lists ?? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I'm an Italian Ph.D. student interested in chemistry of potentially bioactive compounds (above all, heterocyclic rings). Does anybody know if there are mail-lists of medicinal chemistry and/or organic chemistry ? Thanks in advance, Gianluca ***************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * ***************************************************************** From h.rzepa@ic.ac.uk Thu Apr 4 02:25:54 1996 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.7.1/950822.1) id CAA09510; Thu, 4 Apr 1996 02:19:35 -0500 (EST) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Thu, 4 Apr 1996 08:19:17 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id IAA05852; Thu, 4 Apr 1996 08:19:08 +0100 (BST) Received: from [155.198.63.11] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id HAA23482; Thu, 4 Apr 1996 07:19:04 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Apr 1996 07:27:44 +0000 To: chemistry@www.ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:WWW developments Cc: peter Murray-rust Steve Bachrach wrote >Before we all go and reinvent the wheel, and we have 30 different java >applets to rotate a molecule, can we discuss what's the "best" way to provide >the data to the general community? We are approaching Sun, who have a coordination scheme for Java developers, to try to form (join?) a chemistry specific SIG. The Bioinfomatics SIG is apparently already highly active, although most members are from the commercial chemical sector. I do not think we can "prevent" 30 different applets being written. What we should strive to achieve is a mechanism for inter-operability of these. Thus two or more applets can "talk" to each other on a document page. We need to ensure that some sort of standards to achieve this are at least discussed if not actually implemented. Bear in mind that Java is also a "secure" mechanism, so in theory it should not be possible to write to a disk using one. Thus it is not yet established whether Java applets will/should allow flow of semantic and digital information into other applications, disks etc. We expect to report back on our contact with Sun shortly. If anyone else knows of similar contacts being made, let us know so that we can all speak with one voice!! From mam@atc.atccu.chula.ac.th Thu Apr 4 07:47:21 1996 Received: from atc.atccu.chula.ac.th for mam@atc.atccu.chula.ac.th by www.ccl.net (8.7.1/950822.1) id HAA00468; Thu, 4 Apr 1996 07:07:21 -0500 (EST) Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA15440; Thu, 4 Apr 96 19:23:14 GMT Date: Thu, 4 Apr 96 19:23:14 GMT From: mam@atc.atccu.chula.ac.th (Thammarat Aree) Message-Id: <9604041923.AA15440@atc.atccu.chula.ac.th> To: chemistry@www.ccl.net Subject: Experimental Data of Ca-NH3 Dear CCLs, I want to know where can I get information about experiment data of metal-ammonia solution especially CALCIUM atom? Thank in advance.. mam@atc.atccu.chula.ac.th From Eric.Haaksma@bid.de Thu Apr 4 09:47:22 1996 Received: from mail.bid.de for Eric.Haaksma@bid.de by www.ccl.net (8.7.1/950822.1) id JAA03293; Thu, 4 Apr 1996 09:16:30 -0500 (EST) From: Received: from gatekeeper.bid.de by mail.bid.de with smtp with Smail id m0u4pfT-000NRXC; Thu, 4 Apr 96 16:05 MET DST To: CHEMISTRY@www.ccl.net Date: Thu, 4 Apr 1996 16:03:36 +0100 Message-Id: <96040416033689@tinfvx.thomae.de> Subject: UNITYORCATALYST Dear CCLrs, Did anybody make a comparison between the software packages CATALYST from msi and UNITY from TRIPOS ? We have used UNITY for the last two years and got used to search times of several hours for flexible 3D searches. A publication in J Comp Aided Mol Des about CATALYST mentioned search times in the range of several minutes. Of course this relates to the fact that in CATALYST the conformations are already calculated before the actual 3D search is performed. But still... Are there other important/critical differences that would favor one above the other ? Thank a lot in advance Eric Haaksma ======================================================================= Dr. Eric Haaksma Dr. Karl Thomae GmbH Dept of Chemistry CADD Birkendorferstr. 65 88397 Biberach Riss Germany e-mail : eric.haaksma@bid.de ======================================================================= From owner-chemistry@ccl.net Thu Apr 4 15:47:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id PAA10041; Thu, 4 Apr 1996 15:37:31 -0500 (EST) Received: from laura.harvard.edu for stahl@laura.harvard.edu by bedrock.ccl.net (8.7.1/950822.1) id PAA12718; Thu, 4 Apr 1996 15:37:28 -0500 (EST) Received: by laura.harvard.edu; (5.65/1.1.8.2/16Mar95-8.2MPM) id AA11212; Thu, 4 Apr 1996 15:37:28 -0500 Date: Thu, 4 Apr 1996 15:37:27 -0500 (EST) From: Matt Stahl X-Sender: stahl@laura.harvard.edu To: chemistry@ccl.net Subject: G94 error on Linux Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Netters, I get the following error message from g94 built on a pentium running Linux. Bogus memory allocation request, Core=135843836, GauSpace=135843840, MaxMem=4000000. Error termination via Lnk1e in /home/src/g94/l101.exe. The problem seems to be independant of the input file. Any clue as to why this is happening? thanks, matt ----------------------------------------------------------------------- Matthew Stahl, Ph.D., Harvard University, stahl@lhasa.harvard.edu Voice (617) 495-2654, Fax (617) 495-1823 "Illegitimi Non Carborundum" ----------------------------------------------------------------------- Have you noticed the way people's intelligence capabilities decline sharply the minute they start waving guns around? -- Dr. Who From gmercier@helix.nih.gov Thu Apr 4 16:47:26 1996 Received: from helix.nih.gov for gmercier@helix.nih.gov by www.ccl.net (8.7.1/950822.1) id QAA10583; Thu, 4 Apr 1996 16:02:50 -0500 (EST) Received: from [128.231.66.71] (ppc71.od.nih.gov [128.231.66.71]) by helix.nih.gov (8.6.13/8.6.12) with SMTP id QAA00087 for ; Thu, 4 Apr 1996 16:00:25 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Apr 1996 17:14:20 -0500 To: chemistry@www.ccl.net From: gmercier@helix.nih.gov (Gustavo A. Mercier, Jr.) Subject: MSI file format and construction of dendrimers HI! After an unsuccessful attempt at obtaining the msi file format from Cerius2 through the WWW, I am asking the members of this list for a description of this file format. I know that a bare bones description is present in the documentation, but this is not enough. More important, I am interested in what records/field translate into the residue name and residue number when you go from msi -> pdb. Finally, short of using the polymer builder is there a way to specify to what generation and branch of a dendrimer an atom belongs to? For example, the PAMAM moiety is repeated several times. Each atom can be identified by its name, the generation it belongs to (akin to the residue name in a protein), and its branch (akin to the sequence label in a protein with a quarternary structure). As I see it, this will require manual editing because the "edit atoms" menu only allows you t o change the name, but no other information, ie. something related to residue or sequence in the description of proteins. Thanks in advance! Gus Mercier, Jr NIH - LDRR gmercier@helix.nih.gov From mam@atc.atccu.chula.ac.th Thu Apr 4 18:49:47 1996 Received: from atc.atccu.chula.ac.th for mam@atc.atccu.chula.ac.th by www.ccl.net (8.7.1/950822.1) id HAA00468; Thu, 4 Apr 1996 07:07:21 -0500 (EST) Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA15440; Thu, 4 Apr 96 19:23:14 GMT Date: Thu, 4 Apr 96 19:23:14 GMT From: mam@atc.atccu.chula.ac.th (Thammarat Aree) Message-Id: <9604041923.AA15440@atc.atccu.chula.ac.th> To: chemistry@www.ccl.net Subject: Experimental Data of Ca-NH3 Dear CCLs, I want to know where can I get information about experiment data of metal-ammonia solution especially CALCIUM atom? Thank in advance.. mam@atc.atccu.chula.ac.th From owner-chemistry@ccl.net Thu Apr 4 23:49:46 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id XAA02829; Thu, 4 Apr 1996 23:08:51 -0500 (EST) Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by bedrock.ccl.net (8.7.1/950822.1) id XAA18148; Thu, 4 Apr 1996 23:08:50 -0500 (EST) Received: by rani.chem.yale.edu; Thu, 4 Apr 96 23:08:49 -0500 From: Dongchul Lim Message-Id: <9604050408.AA04506@rani.chem.yale.edu> Subject: basis sets for iodine To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 4 Apr 96 23:08:49 EST X-Mailer: ELM [version 2.3 PL11] It may be a FAQ... I'm looking for basis sets (6-31G*, 6-31+G*, etc) for iodine. I'll appreciate it if you can also provide input examples for the Gaussian program. Thanks. -Dongchul Lim Dept. of Chemistry, Yale Univ., lim@rani.chem.yale.edu.