From chemistry-request@www.ccl.net Tue Nov 17 04:39:51 1998 Received: from FRCU.EUN.EG (FRCU.EUN.EG [193.227.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA20806 Tue, 17 Nov 1998 04:39:44 -0500 (EST) From: KHALIL@shebin.eun.eg Received: from DECNET-MAIL (KHALIL@SHEBIN) by FRCU.EUN.EG (PMDF V5.1-9 #20502) id <01J4A1LWZX4W000B3Z@FRCU.EUN.EG> for chemistry@www.ccl.net; Tue, 17 Nov 1998 11:33:18 +0200 Date: Tue, 17 Nov 1998 11:33:16 +0200 Subject: The new mail address To: angela.depina@wkap.com, adepina@wkap.com, chemistry@www.ccl.net, mschreiner@fchws1.akbild.ac.at, guenter@aci.unizh.ch, sek151@mail.tuwien.ac.at Message-id: <01J4A1LXE4BM000B3Z@FRCU.EUN.EG> X-VMS-To: @USER.DIS MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Attention, This is to inform that the e-mail address of Dr. A. Salem has been changed from A_salem@frcu.eun.eg to asalem@main-scc.cairo.eun.eg I would be so grateful to recive all future correspondences on the newmail address Thank you very much. Yours Sincerely, Alaa Salem E-mail: asalem@main-scc.cairo.eun.eg From chemistry-request@www.ccl.net Tue Nov 17 05:13:13 1998 Received: from shiva.jussieu.fr (shiva.jussieu.fr [134.157.0.129]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA20940 Tue, 17 Nov 1998 05:13:13 -0500 (EST) Received: from moka.ccr.jussieu.fr (moka.ccr.jussieu.fr [134.157.1.23]) by shiva.jussieu.fr (8.9.1a/jtpda-5.3.1) with ESMTP id LAA11053 for ; Tue, 17 Nov 1998 11:13:13 +0100 (CET) Received: from (luna@localhost) by moka.ccr.jussieu.fr (8.9.1a/jtpda-5.3.1) id LAA150104 ; Tue, 17 Nov 1998 11:13:13 +0100 Date: Tue, 17 Nov 1998 11:13:13 +0100 (NFT) From: Alberto LUNA To: chemistry@www.ccl.net Subject: Photoionization experiments Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I have some ab initio results and I would like to compare them with photoionization mass spectrometry experiments. These experiments report the threshold energies observed for various photidisociative ionization reactions and identify them with the appearance potentials of fragments. My results agree remarkably with these data despite of the fact that they also predict high barriers in the disociation path. My questions are: When experimentalists measure threshold energies, are they measuring appearance potentials or are they measuring in some way the barrier (if any)? Are they able to estimate appearance potentials from threshold measurements in spite of the presence of barriers in the reaction path? Thank you to everybody Alberto Luna Universite Pierre et Marie Curie-Paris VI 4 Place Jussieu, Paris e-mail: luna@ccr.jussieu.fr From chemistry-request@www.ccl.net Mon Nov 16 03:14:02 1998 Received: from alchemy.yonsei.ac.kr (alchemy.yonsei.ac.kr [165.132.31.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA25143 Mon, 16 Nov 1998 03:14:00 -0500 (EST) Received: from chroma (chroma.yonsei.ac.kr [165.132.31.52]) by alchemy.yonsei.ac.kr (8.8.7H1/8.8.7) with ESMTP id RAA23892 for ; Mon, 16 Nov 1998 17:13:23 +0900 (KST) Message-ID: <00ba01be113b$7d08bd60$341f84a5@yonsei.ac.kr> From: "À̼º±¤" To: Subject: CCL:RE:QSAR Program Date: Mon, 16 Nov 1998 17:31:14 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="euc-kr" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.0810.800 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.0810.800 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by www.ccl.net id DAA25144 Dear All, I know some QSAR and QSPR softwares runing on a PC with win95. 1. Molecular Analysis Pro and Molecular Modeling Pro (ChemSW Inc.) http://www.chemsw.com/13052.htm http://www.chemsw.com/13051.htm You can download demo program. 2. Projectleader of CAChe Workstation (Oxford Molecule Group) http://www.oxmol.co.uk/prods/cache/cap/ 3. ChemPlus of HyperChem Suite (Hypercube Inc.) http://www.hyper.com/products/hc5_features.html and SciQSAR (SciVision Inc.) http://www.scivision.com/HTML/QSAR/qsar.htm 4. Codessa of Semichem (Semichem Inc.) http://www.semichem.com/codessa.html 5. HASL: The Hypothetical Active Site Lattice (Hypothesis Software) http://www.cris.com/~Hyposoft/ If you want other chemistry software sites, Check here. http://alchemy.yonsei.ac.kr/~lsk/software.html Good luck. --------------------------------------------------------------- Sung Kwang Lee Ph. D. Student Analytical Chemistry E-mail lsk@alchemy.yonsei.ac.kr Address Dept.of Chem., Yonsei Univ. Seoul, 120-749, S. Korea Tel 82-2-361-2635 Fax 82-2-364-7050 WWW http://alchemy.yonsei.ac.kr/~lsk/ ---------------------------------------------------------------- >Dear All, > > A friend of mine wants to make some QSAR studies. He asked me, but I >don't know much about the subject, so I would like to know if is there any >softwares you could recommend, specially if (but not inly) it can run on a >PC with Win95. > > He has heard about a couple of programs that are said to do the work: > > Molecular Analysis Pro > Molecular Modelling Pro > > Dores anyone know about them? > >Thanks very much, >----------------------------------------- >Gustavo de Miranda Seabra >M.Sc. Student - Computational Chemistry >Department of Fundamental Chemistry >Federal University of Pernambuco - Brasil >E-Mail: seabra@npd.ufpe.br >----------------------------------------- > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: gseabra@nlink.com.br >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From chemistry-request@www.ccl.net Mon Nov 16 09:39:02 1998 Received: from hotmail.com (f74.hotmail.com [207.82.250.180]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA26602 Mon, 16 Nov 1998 09:39:02 -0500 (EST) Received: (qmail 4706 invoked by uid 0); 16 Nov 1998 14:31:49 -0000 Message-ID: <19981116143149.4705.qmail@hotmail.com> Received: from 203.197.130.118 by www.hotmail.com with HTTP; Mon, 16 Nov 1998 06:31:48 PST X-Originating-IP: [203.197.130.118] From: "dakshinamoorthy sivanesan" To: konietz@chemie.uni-kl.de, roberson@kemi.aau.dk Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:To Mr. Johansonsen MIME-Version: 1.0 Content-Type: text/plain Date: Mon, 16 Nov 1998 06:31:48 PST dear CCL's We are using gaussian 94 to get the electrostatic potential and density of molecules. Could you help us by providing program to visuvalise above mentiomned electronic properties. reply to clrimd@md2.vsnl.net.in D.Sivanesan SRF Chemical laboratory Central Leather Research Institute Madras 600 020 INDIA ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Tue Nov 17 15:39:59 1998 Received: from NUHUB.DAC.NEU.EDU (nuhub.dac.neu.edu [129.10.1.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA21819 Tue, 17 Nov 1998 15:39:58 -0500 (EST) From: MARYJO@neu.edu Received: from neu.edu by neu.edu (PMDF V5.1-8 #D3123) id <01J4AA22XNYC9KQU56@neu.edu> for CHEMISTRY@www.ccl.net; Tue, 17 Nov 1998 15:39:50 EST Date: Tue, 17 Nov 1998 15:39:50 -0500 (EST) Subject: CHARMm questions To: CHEMISTRY@www.ccl.net Message-id: <01J4AA22XNYE9KQU56@neu.edu> X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Hello. I have a student who is doing dynamics calculations on a macromolecule. I have not used the CHARMm program much, and have some questions: 1) Is there a listserv for CHARMm users? 2) Troubleshooting strategies - when the calculation crashes and you receive a warning - what is the best way to troubleshoot. (e.g. He is getting a warning saying Level -2 warning - Energy change tolerance exceeded") I am not sure how to advise him to play with the options to get around such problems - can anybody make suggestions about the best place to learn strategy for using the program? Thanks very much. Mary j.o.