From chemistry-request@server.ccl.net Sun Oct 10 03:50:30 1999 Received: from mta1.snfc21.pbi.net (mta1.snfc21.pbi.net [206.13.28.122]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA19306 for ; Sun, 10 Oct 1999 03:50:30 -0400 Received: from [207.225.60.11] ([63.194.213.15]) by mta1.snfc21.pbi.net (Sun Internet Mail Server sims.3.5.1999.05.24.18.28.p7) with ESMTP id <0FJD00GEAMU6WX@mta1.snfc21.pbi.net> for chemistry@ccl.net; Sun, 10 Oct 1999 00:44:33 -0700 (PDT) Date: Sun, 10 Oct 1999 00:44:29 -0700 From: Jeff Blaney Subject: Re: CCL:PLP - piecewise linear potential? In-reply-to: <199910071520.LAA10237@world.std.com> X-Sender: jmblaney@postoffice.pacbell.net To: Joe M Leonard , chemistry@ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" References: <199910071520.LAA10237@world.std.com> Hi, Joe PLP refers to the "piecewise linear potential" scoring function developed by Dan Gehlhaar and coworkers at Agouron Pharmaceuticals, see Chemistry & Biology, vol 2, p. 317-324, 1995. At 11:20 AM -0400 10/7/99, Joe M Leonard wrote: >Folks, > >I am trying to parse my notes from ACS, New Orleans, and I wonder >whether anybody has references to the PLP docking/scoring function >which was mentioned by several speakers. I think this is the >"piecewise linear potential" method, but I'm not sure of this... > >Any pointers appreciated! > >Joe Leonard >jle@world.std.com ========================================================= Jeff Blaney Email: jeff@metaphorics.com Metaphorics Tel: 510-652-3331 (direct) 130 Alta Ave. Tel: 949-367-9091 (corporate) Piedmont, CA 94611 From chemistry-request@server.ccl.net Sun Oct 10 13:37:20 1999 Received: from cyber.iitkgp.ernet.in ([203.197.98.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA22473 for ; Sun, 10 Oct 1999 13:37:16 -0400 From: rajarshi@cts.iitkgp.ernet.in Received: from iitkgp by cyber.iitkgp.ernet.in (5.65v3.2/1.1.10.5/17Aug99-0147PM) id AA24749; Sun, 10 Oct 1999 23:04:09 +0500 Received: from cts.iitkgp.ernet.in by iitkgp.ernet.in (SMI-8.6/SMI-SVR4) id XAA20494; Sun, 10 Oct 1999 23:00:28 +0530 Received: from localhost (rajarshi@localhost) by cts.iitkgp.ernet.in (8.8.7/8.8.7) with SMTP id XAA00676 for ; Sun, 10 Oct 1999 23:04:23 +0530 Date: Sun, 10 Oct 1999 23:04:23 +0530 (IST) Reply-To: rajarshi@cts.iitkgp.ernet.in To: chemistry@ccl.net Subject: Dihedral angles? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, can anybody point me to a program (preferably in C/C++) that calculates phi/psi angles (ie dihedral angles) from a PDB file data? TIA -------------------------------------------------- Rajarshi Guha | Do molecular biologists Dept Of Chemistry | wear designer genes?? IIT Kharagpur | email: jijog@psynet.net | -------------------------------------------------- From chemistry-request@server.ccl.net Sun Oct 10 01:45:28 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA18861 for ; Sun, 10 Oct 1999 01:45:28 -0400 Received: from hpamraaa.compuserve.com (ah-img-rel-1.compuserve.com [149.174.217.152]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id BAA06583 for ; Sun, 10 Oct 1999 01:41:01 -0400 (EDT) Received: (from mailgate@localhost) by hpamraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.2) id BAA22525 for chemistry@www.ccl.net; Sun, 10 Oct 1999 01:40:32 -0400 (EDT) Sender: tony@acdlabs.com Received: from noteb-tony.acdlabs.com (ppp01.acdlabs.com [207.176.233.41]) by hpamraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.2) with SMTP id BAA22490; Sun, 10 Oct 1999 01:40:25 -0400 (EDT) Message-Id: <3.0.6.32.19991010014424.007dc100@mail.acdlabs.com> X-Sender: tony@mail.acdlabs.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Sun, 10 Oct 1999 01:44:24 -0700 To: tony@acdlabs.com From: Tony Williams Subject: Reactive Reports Webzine Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id BAA18862 REACTIVE REPORTS IS RELEASED..ISSUE ONE http://www.acdlabs.com/webzine/ David Bradley Science Writer and Advanced Chemistry Development are proud to announce the release of Reactive Reports, a new web-based Chemistry Magazine. Reactive Reports will provide the chemistry community with cutting edge reports of exciting developments in the world of the chemical sciences and related fields. The first issue features research into longer-lasting batteries, new materials made from self-assembling molecular tubes, the total synthesis of an anticancer drug from a marine source and much more. David Bradley is an award-winning science journalist based in Cambridge, England. He is a chemist by training and was, for several years, deputy editor for the RSC's primary research journal Chemical Communications. He writes a weekly column for ChemWeb's The Alchemist and has contributed to a wide variety of other publications including Science, New Scientist, Chemistry in Britain and Chemistry & Industry. He can be reached through his Elemental Discoveries web site at www.sciencebase.com and when not preparing science words and pictures he spends time playing cars, trains, bricks and swings with his children. 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Williams U.S. Office 20 Overland Trail, West Henrietta, NY-14586 Tel: 716-321-3528 Fax: 716-321-3528 Cellular: 716-820-0983 Head Office Advanced Chemistry Development Inc. 133 Richmond Street West, Suite 605, Toronto, Ontario, M5H E-mail: tony@acdlabs.com http://www.acdlabs.com Tel:  416-368-3435 Freefone: 1-800-304-3988 Fax:416-368-5596 ********************************************************* From chemistry-request@server.ccl.net Sun Oct 10 13:18:39 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA22411 for ; Sun, 10 Oct 1999 13:18:37 -0400 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id TAA18176; Sun, 10 Oct 1999 19:12:05 +0200 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Tao Peng , CCL Subject: Re: CCL:How to call a C++ program from C? Date: Sun, 10 Oct 1999 19:10:58 +0200 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: In-Reply-To: MIME-Version: 1.0 Message-Id: <99101019120502.18123@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA22412 On Sam, 09 Okt 1999 Tao Peng wrote: >ld: WARNING 85: definition of main in main.o preempts that definition in >/usr/lib/libftn.so. >ld: WARNING 84: /usr/lib/libftn.so is not used for resolving any symbol. >ld: ERROR 33: Unresolved text symbol "__nw__FUi" -- 1st referenced by >crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "__vec_new" -- 1st referenced by >crossroads_total.o. >ld: ERROR 33: Unresolved data symbol "cout" -- 1st referenced by >crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "__ls__7ostreamFPCc" -- 1st >referenced by crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "__ls__7ostreamFi" -- 1st referenced >by crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "endl__FR7ostream" -- 1st referenced >by crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "__ct__13Iostream_initFv" -- 1st >referenced by crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "__dt__13Iostream_initFv" -- 1st >referenced by crossroads_total.o. >ld: ERROR 33: Unresolved text symbol "calling_crossroads" -- 1st >referenced by main.o. >ld: INFO 60: Output file removed because of error. Looks like libstc++, doesn't it ? >\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* >\* \* >\* Tao Peng \* >\* \* >\* Molecular Design Laboratory \* >\* Institute of Physical Chemistry \* >\* Peking University \* >\* Beijing, 100871 \* >\* P.R.China \* >\* \* >\* E-mail:taop@csb0.ipc.pku.edu.cn \* >\* Lab Phone: 86-10-62756833 \* >\* Fax Number:86-10-62751725 \* >\* http://www.ipc.pku.edu.cn/~taop/ \* >\* Address:Peking University Building 46 Room 2122 \* >\* Dormitory Phone: 86-10-62761206 \* >\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* That's way to much of a signature - see netiquette. (Sorry, I am on a modem line right now.) -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Sun Oct 10 13:41:04 1999 Received: from pegasus.physik.unizh.ch.physik.unizh.ch (pegasus.physik.unizh.ch [130.60.164.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA22521 for ; Sun, 10 Oct 1999 13:41:04 -0400 Received: [from physik.unizh.ch (pliberse@xcap4.physik.unizh.ch [130.60.164.30]) by pegasus.physik.unizh.ch.physik.unizh.ch (8.8.8/) with ESMTP id RAA03499 for ; Sun, 10 Oct 1999 17:36:31 GMT] Sender: pliberse@physik.unizh.ch Message-ID: <3800CEA5.1279B92D@physik.unizh.ch> Date: Sun, 10 Oct 1999 19:36:37 +0200 From: Samo Plibersek To: chemistry@ccl.net Subject: CCL:ECP:Bi Dear CCLers, Does anyone know where to find the effective core potential for Bi, with 80 (and not 78) core electrons replaced by the pseudopotential. I have already tried at EMSL server and in database of Institut für Theoretische Chemie, Universitaet Stuttgart, but found only ECP for 78 core electrons. Thanks in advance, Samo Plibersek ----------------------------------------------------------------- Samo Plibersek Physik Institut der Universitaet Zuerich Winterthurerstrasse 190, 8057 Zuerich Switzerland pliberse@physik.unizh.ch 0041-1-6354585