From chemistry-request@server.ccl.net Mon Apr 23 02:43:08 2001 Received: from statchem.snu.ac.kr ([147.46.41.143]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3N6h3I32564 for ; Mon, 23 Apr 2001 02:43:04 -0400 Received: from ercc ([147.46.41.198]) by statchem.snu.ac.kr (8.9.3/8.9.3) with SMTP id PAA22418 for ; Mon, 23 Apr 2001 15:50:56 -0900 (ROT) Message-ID: <005901c0cbc0$68eb8a00$c6292e93@snu.ac.kr> From: =?ks_c_5601-1987?B?wMzB+Mf1?= To: Subject: I'd like to want 2D correlation analysis tool. Date: Mon, 23 Apr 2001 15:41:17 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id f3N6h8I32565 Hi CCL's members I want 2D correlation analysis tool or the information for that. I know one method using Grams32 but I haven't this program. I heard another method using Matlab. If anybody know that, let me know the method using Matlab. Have a nice day ============================================================ Jinhyuk Lee Email: mack@statchem.snu.ac.kr School of Chemistry Tel: 82-2-879-2721 Seoul National University Seoul, Korea ============================================================ From chemistry-request@server.ccl.net Mon Apr 23 03:35:41 2001 Received: from physics.msuiit.edu.ph ([202.78.82.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3N7YoI00329 for ; Mon, 23 Apr 2001 03:34:52 -0400 Received: by physics.msuiit.edu.ph (Postfix, from userid 701) id 69EC86312A; Mon, 23 Apr 2001 15:35:10 +0800 (PHT) Received: from localhost (localhost [127.0.0.1]) by physics.msuiit.edu.ph (Postfix) with ESMTP id 57C13579B5 for ; Mon, 23 Apr 2001 15:35:10 +0800 (PHT) Date: Mon, 23 Apr 2001 15:35:10 +0800 (PHT) From: Arnold Alguno To: Subject: Experimental lamda(max) values Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello CCLers: Does anybody here knows the experimental lamda (max) [Energy band gap of polymer] for furan monomer and dimer, aniline monomer and dimer, and acetylene monomer and dimer? Please do include the references. Thank you and more power. _________ Very truly yours, ARNOLD C. ALGUNO IITHEP, Department of Physics MSU-IIT, Iligan City Philippines alguno@physics.msuiit.edu.ph Fax: +63-63-221-4068 Mobile Phone No.:+63-919-427-8205 From chemistry-request@server.ccl.net Mon Apr 23 04:51:55 2001 Received: from iitkgp.iitkgp.ernet.in ([202.141.127.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3N8pqI00956 for ; Mon, 23 Apr 2001 04:51:53 -0400 Received: from chem.iitkgp.ernet.in (IDENT:root@chem.iitkgp.ernet.in [144.16.192.136]) by iitkgp.iitkgp.ernet.in (8.9.3/8.9.3) with ESMTP id OAA15464; Mon, 23 Apr 2001 14:19:29 -0500 (GMT) Received: from localhost (manoj@localhost) by chem.iitkgp.ernet.in (8.9.3/8.8.7) with ESMTP id KAA00727; Mon, 23 Apr 2001 10:47:19 +0530 Date: Mon, 23 Apr 2001 05:17:19 +0000 ( ) From: Manoj Pal To: chemistry@ccl.net, pdb-l@rcsb.org Subject: Fuzzy logic in protein secondary structure prediction. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Can anybody provide with references to the use of fuzzy logic (like the concept of pattern recognition) in prediction of secondary structure of proteins. Thanks in advance, manoj ( @ @ ) .-------------o00o----(_)----o00o----------------------------------. | | | | Manoj Pal | Even a stopped clock is | | 5th. Year (Int. MSc.) | right twice a day | | Department of Chemistry | | | IIT Kharagpur |Ph: 91-03222-79022 | | INDIA | | | 721 302 .ooo0 |Email: pal_m@mailcity.com | | ( ) 0ooo.| manoj@chem.iitkgp.ernet.in| '-------------------\ (-----( )----------------------------------' \_) ) / (_/ From chemistry-request@server.ccl.net Mon Apr 23 04:34:02 2001 Received: from imo-m03.mx.aol.com ([64.12.136.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3N8Y2I00848 for ; Mon, 23 Apr 2001 04:34:02 -0400 Received: from zempero@netscape.net by imo-m03.mx.aol.com (mail_out_v30.9.) id g.b.1500668 (16217) for ; Mon, 23 Apr 2001 04:33:51 -0400 (EDT) Received: from netscape.com (aimmail03.aim.aol.com [205.188.144.195]) by air-in01.mx.aol.com (v77_r1.37) with ESMTP; Mon, 23 Apr 2001 04:33:51 -0400 Date: Mon, 23 Apr 2001 04:33:51 -0400 From: zempero@netscape.net To: chemistry@ccl.net Subject: Point GROUP routines? Mime-Version: 1.0 Message-ID: <0030254F.1A16B9C4.00233486@netscape.net> X-Mailer: Franklin Webmailer 1.0 Content-Type: text/plain; charset="us-ascii" Hi all, I am looking for some free fortran/C routines to determine the point group, given the ionic configuration. Any help would be appreciated. Thanks, Roya __________________________________________________________________ Get your own FREE, personal Netscape Webmail account today at http://webmail.netscape.com/ From chemistry-request@server.ccl.net Mon Apr 23 08:05:37 2001 Received: from as1200.organik.uni-erlangen.de ([131.188.128.6]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3NC5aI02655 for ; Mon, 23 Apr 2001 08:05:36 -0400 Received: from chemie.uni-erlangen.de (indigo11.chemie.uni-erlangen.de [131.188.128.69]) by as1200.organik.uni-erlangen.de (8.8.7/8.1.11-FAU) with ESMTP id OAA02893 for ; Mon, 23 Apr 2001 14:05:35 +0200 (MET DST) Sender: Harald.Lanig@Organik.Uni-Erlangen.DE Message-ID: <3AE41A8F.C5A60D65@chemie.uni-erlangen.de> Date: Mon, 23 Apr 2001 14:05:35 +0200 From: Harald Lanig Organization: Computer-Chemie-Centrum Uni Erlangen/Nbg X-Mailer: Mozilla 4.08 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Model(l)ing 2001 in Erlangen/Germany: Speaker list Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit We are pleased to announce Model(l)ing 2001, the second MGMS annual meeting to be held in Erlangen/Germany (after Model(l)ing '97) from Sunday Sept 16 to Friday Sept 21 2001. In the tradition of its predecessor, Model(l)ing 2001 will treat a broad range of topics associated with computational chemistry, modeling, bioinformatics and cheminformatics. The confirmed speakers for the individual sessions are as follows: Library Design/ADME Hans-Joachim Böhm, Jens Sadowski, Andrew Leach, Dimitris Agrafiotis, Bob Clark Enzymes/DNA Jill Gready, Frank Blaney, Per Siegbahn, Leif Eriksson, Nigel Richard, Ernst Anders, Harald Lanig New Techniques Amiram Goldblum, Wolf-Dietrich Ihlenfeldt, Paul Labute Modeling/QSAR Peter Politzer, Hans-Dieter Höltje, Bill Jorgensen, Martyn Ford, Erin Duffy, Kenneth Merz Genomics Manfred Sippl, Jeff Skolnick, Mike Sternberg, Camille Wermuth Poster sessions will be held on the evenings of Sept 17. and 18. Registration for the meeting is open at the conference web site http://www.ccc.uni-erlangen.de/model2001/ (or http://www.chemie.uni-erlangen.de/ccc/model2001/ in case of problems), where details of the schedule, hotels, travel etc. can also be found. We are looking forward to see you in Erlangen! Harald Lanig and Tim Clark -- ------------------------------------------------------------------------ Dr. Harald Lanig Universitaet Erlangen/Nuernberg Lehrstuhl fuer Schuhstrasse 19 Pharmazeutische Chemie D-91052 Erlangen, Germany oder Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 Mailto:lanig@chemie.uni-erlangen.de Fax +49(0)9131-85 26565 http://www.ccc.uni-erlangen.de/clark/lanig ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Mon Apr 23 14:18:35 2001 Received: from mercury.sunesis.com ([64.242.145.194]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3NIIYI04284 for ; Mon, 23 Apr 2001 14:18:34 -0400 Received: from sunesis-pharma.com ([192.168.1.241]) by mercury.sunesis.com with Microsoft SMTPSVC(5.0.2195.1600); Mon, 23 Apr 2001 11:14:19 -0700 Message-ID: <3AE470FB.7DFCE386@sunesis-pharma.com> Date: Mon, 23 Apr 2001 11:14:19 -0700 From: Warren DeLano X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net, warren@sunesis-pharma.com Subject: Idiosyncratic Fortran Executables Under Linux Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 23 Apr 2001 18:14:19.0453 (UTC) FILETIME=[36F72ED0:01C0CC21] NOTE: My apologies if this is a FAQ, but I didn't find the answer when searching the archives. I've noticed that certain precompiled fortran executables behave poorly under Linux in one or more of the following respects: (1) terminating instead of continuing after a suspend signal (2) failing to run as background processes (even with redirected i/o/e). (3) crashing if the program isn't run under a login shell. Identical programs compiled for IRIX don't suffer these problems (examples: ICM, batchmin, tinker, GAMESS...) When source code is available and I recompile under g77, these problems go away, so my suspicion is that the problem is linked to one of the commercial Fortan compilers (PGI?). These idiosyncracies present a real barrier to interfacing multiple programs, since programs must be able to run via sub-shells, ideally launched from perl or python. Has anyone experienced similar problems and found a generic solution? I've found that (1)&(2) can be manually surmounted with "nohup", and (3) can be worked-around by "rsh"-ing onto the local machine, but these are sub-optimal solutions. Please repond directly to me, and I'll summarize responses to CCL in order to minimize traffic. Cheers, Warren -- mailto:warren@sunesis-pharma.com Warren L. DeLano, Ph.D. Informatics Scientist Sunesis Pharmaceuticals, Inc. 3696 Haven Ave., Suite C Redwood City, CA 94063 (650)-562-3106 fax: (650)-556-8824 From chemistry-request@server.ccl.net Mon Apr 23 10:56:40 2001 Received: from hotmail.com ([64.4.17.100]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3NEueI03504 for ; Mon, 23 Apr 2001 10:56:40 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 23 Apr 2001 07:56:34 -0700 Received: from 130.83.244.130 by lw11fd.law11.hotmail.msn.com with HTTP; Mon, 23 Apr 2001 14:56:34 GMT X-Originating-IP: [130.83.244.130] From: "Dr.H. Can" To: CHEMISTRY@ccl.net Subject: Molpro Date: Mon, 23 Apr 2001 14:56:34 -0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 23 Apr 2001 14:56:34.0595 (UTC) FILETIME=[96F58730:01C0CC05] hi, If anyone could give me any suggestions or advices about the suitability of Molpro for excited state calculations of large molecules, I would be very much appriciated. Thank you in advance, Regards, Can _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. From chemistry-request@server.ccl.net Mon Apr 23 20:26:39 2001 Received: from mail.shcnc.ac.cn ([202.127.16.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3O0QbI05865 for ; Mon, 23 Apr 2001 20:26:38 -0400 Received: from PC18 ([202.127.19.225]) by mail.shcnc.ac.cn (8.9.3/8.9.3) with SMTP id IAA06520 for ; Tue, 24 Apr 2001 08:25:46 +0800 (CST) Message-Id: <200104240025.IAA06520@mail.shcnc.ac.cn> Date: Thu, 24 Feb 2000 8:23:36 +0800 From: bxiong To: "chemistry@ccl.net" Subject: X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Hello,all members: I have a question about the Amber package. The protein which I want to minimize has a abnomal residue.I must use the PREP to prepare the computation. But I think may be have a program to convert the *.pdb or *.mol2 to prep.in. Can you tell me where it is? Thanks very much! Best regards! bxiong@mail.shcnc.ac.cn Xiong Bin Shanghai Institute of Materia Medica, C.A.S. phone:021-64311833-222(office) From chemistry-request@server.ccl.net Mon Apr 23 22:33:40 2001 Received: from swan.mail.pas.earthlink.net ([207.217.120.123]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3O2XdI06447 for ; Mon, 23 Apr 2001 22:33:39 -0400 Received: from piglet (dialup-166.90.85.244.Chicago1.Level3.net [166.90.85.244]) by swan.mail.pas.earthlink.net (EL-8_9_3_3/8.9.3) with SMTP id TAA13829 for ; Mon, 23 Apr 2001 19:33:38 -0700 (PDT) From: "Slawomir Z. Janicki" To: "CCL" Subject: Orbital order in MCSCF Date: Mon, 23 Apr 2001 21:32:13 -0500 Message-ID: <000001c0cc66$c5148240$f4555aa6@piglet> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 I have some problems with ordering of orbitals in MCSCF active space. I am working on a series of compounds with seven pi orbitals in the active space. One atom of which the pz orbital is a part of the pi system is changed to heteroatoms in the series. The number of electrons is preserved by adjusting the overall charge. The symmetry group is C2v. In most cases the pi orbitals are ordered by their occupancy as you would expect: 1 one nodal plane (B1) 2 two nodal planes (B1) 3 two nodal planes (A2) 4 three nodal planes (SOMO1) (B1) 5 four nodal planes (SOMO2) (A2) 6 five nodal planes (B1) 7 six nodal planes (A2) In two compounds out of ten the orbitals are swapped. In one case the orbitals are ordered 2,3,4,1,5,6,7 in the other it is 2,3,4,5,1,6,7 (the state is always 3B2). I tried to rearrange orbitals and use more precise integrals, but the final result is always the same. What could cause this problem and is there a remedy? Would this change affect the total energy? Slawomir Janicki janicki1@earthlink.net