From chemistry-request@server.ccl.net Tue Jul 16 01:41:27 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6G5fRv10933 for ; Tue, 16 Jul 2002 01:41:27 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.0) with ESMTP id g6G5fR101337; Tue, 16 Jul 2002 01:41:27 -0400 (EDT) Date: Tue, 16 Jul 2002 01:41:26 -0400 (EDT) From: Jan Labanowski To: mel@asdn.net, chemistry@ccl.net cc: Jan Labanowski Subject: 02.09.15 SOFTWARE DEVELOPMENT FOR PROCESS AND MATERIALS DESIGN Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Members all over the world... I would like to point your attention to the important symposium: SOFTWARE DEVELOPMENT FOR PROCESS AND MATERIALS DESIGN Moscow, September 15-16, Moscow, Russia http://asdn.net/moscow/software.shtml Symposium aims at the overview of current trends in software for process and materials design: Quantum MC, ab initio/semiempirical methods, DFT, TB, MM/MD, Mesoscale/Multiscale, Combinatorial, QSPR and QSAR, Informatics, etc, and process design. The focus of the symposium is SOFTWARE DEVELOPMENT and METHODOLOGY. However, good application examples will also be considered. Abstracts are still being accepted (deadline is end of July), and we did secure some support for the participants whose contributions are accepted as oral presentations (local accommodations and waiver of registration fee). Please visit our Web site, read details, and register. If you also want to participate in the Conference which precedes the Software Symposium (Nano and Giga Challenges in Microelectronics -- http://asdn.net/moscow/) please hurry, since the registration will be closed any moment now. See you in Moscow (which is the best at this time of the year)... We have exciting program, and do not miss this opportunity. We may also have get some support for graduate students who consider presenting a poster or a talk at the symposium. Note... The Symposium has also an informal part in Cracow, (it was originally planned as a part of the larger Cracow E-MRS Meeting Fall Meeting which was cancelled). For those who made plans to visit Cracow, we would like to host you there -- see Web site has details. On behalf of the organizers, Yours Jan Labanowski jkl@ccl.net Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | E-mail: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/~jkl Columbus, OH 43212-1163 | http://www.ccl.net/ http://asdn.net/ From chemistry-request@server.ccl.net Tue Jul 16 10:57:35 2002 Received: from ms1.uibk.ac.at ([138.232.1.201]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6GEvYv22537 for ; Tue, 16 Jul 2002 10:57:34 -0400 Received: from localhost (web-mail2.uibk.ac.at [138.232.1.226] Hannes.Loeffler@uibk.ac.at) by ms1.uibk.ac.at (8.11.3/E2) with ESMTP id g6GEvVr63852774 for ; Tue, 16 Jul 2002 16:57:31 +0200 (CEST) Received: from 138.232.32.33 ( [138.232.32.33]) as user c72409@mail1.uibk.ac.at by web-mail2.uibk.ac.at with HTTP; Tue, 16 Jul 2002 16:57:31 +0200 Message-ID: <1026831451.3d34345b155ae@web-mail2.uibk.ac.at> Date: Tue, 16 Jul 2002 16:57:31 +0200 From: Hannes Loeffler To: chemistry@ccl.net Subject: CHARMM: USER command MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.0 X-Originating-IP: 138.232.32.33 Hello, I would like to use CHARMM's (BTW what happened to the mailing list) USER command to implement my own potential function. I'm not quite sure how to implement all the USER* subroutines. It would be nice if somebody could send me some (simple) examples to start with. Hannes. From chemistry-request@server.ccl.net Tue Jul 16 03:03:49 2002 Received: from mail.chemie.fu-berlin.de (root@[160.45.24.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6G73nv11990 for ; Tue, 16 Jul 2002 03:03:49 -0400 Received: from diels.chemie.fu-berlin.de ([160.45.24.148]) (1411 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Tue, 16 Jul 2002 09:03:48 +0200 (CEST) (Smail-3.2.0.111) Date: Tue, 16 Jul 2002 09:03:48 +0200 From: Michael Patzschke To: chemistry@ccl.net Subject: compiling AIM with GNU compiler In-Reply-To: <20020715160436.77280.qmail@web11105.mail.yahoo.com> Message-ID: 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 g6G73nv11991 Hi all, recently there have been some discussions involving AIM, I used the program a while ago on SGI, compiling was not a big problem. Now I am trying to compile the software with GNU's gcc-2.95 under LINUX and I can't make it work. I looked at the sources and I cannot see how to get rid of all compiling errors without major reprogramming (which I don't want to do). Can anyone help me ? Thanks Michael ------------------------------------------------------------------------- Michael Patzschke | email: michaelp@chemie.fu-berlin.de Privat: | Freie Universität Berlin - Institut für Chemie Waghäuseler Str. 9/10 | Physikalische und Theoretische Chemie 10715 Berlin | Takustr. 3, 14195 Berlin, Germany ------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jul 16 09:40:19 2002 Received: from web11607.mail.yahoo.com ([216.136.172.59]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g6GDeJv21091 for ; Tue, 16 Jul 2002 09:40:19 -0400 Message-ID: <20020716134019.70480.qmail@web11607.mail.yahoo.com> Received: from [139.19.34.3] by web11607.mail.yahoo.com via HTTP; Tue, 16 Jul 2002 06:40:19 PDT Date: Tue, 16 Jul 2002 06:40:19 -0700 (PDT) From: Somak Ray Subject: Software for rigid body superposition To: chemistry@server.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all, Can anybody tell about the softwares ( both free and commercial) available for rigid body superposition of different small molecules like like short peptides,organic ligands etc. Sincerely Somak Ray ===== When I hear somebody sigh, 'Life is hard,' I am always tempted to ask, 'Compared to what?' - Sydney J. Harris, Majority of One __________________________________________________ Do You Yahoo!? Yahoo! Autos - Get free new car price quotes http://autos.yahoo.com From chemistry-request@server.ccl.net Tue Jul 16 15:27:27 2002 Received: from so.sd.lionbioscience.com ([209.68.255.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6GJRQv27519 for ; Tue, 16 Jul 2002 15:27:27 -0400 Received: from tempest.sd.lionbioscience.com (tempest.sd.lionbioscience.com [10.8.0.8]) by so.sd.lionbioscience.com (8.11.3/8.11.3) with ESMTP id g6GJQvg16716 for ; Tue, 16 Jul 2002 12:26:58 -0700 (PDT) Received: by tempest.sd.lionbioscience.com with Internet Mail Service (5.5.2653.19) id ; Tue, 16 Jul 2002 12:26:46 -0700 Message-ID: From: Stephen Bowlus To: "'chemistry@ccl.net'" Subject: MOLVOL Date: Tue, 16 Jul 2002 12:26:45 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C22CFE.B8A4F950" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C22CFE.B8A4F950 Content-Type: text/plain; charset="iso-8859-1" Does anyone know how or from whom one can obtain the program MOLVOL by Dodd and Theodorou? I have been unable to locate a repository for the program, or Prof. Dodd, who seems to be (have been?) its curator. Thanks in advance for suggestions, Steve *************************************************************** Stephen B. Bowlus, Ph.D. Senior Computational Scientist LION bioscience, Inc. Stephen.Bowlus@lionbioscience.com 9880 Campus Point Dr. Phone: (858) 410-6542 San Diego, CA 92121 Fax: (858) 410-6665 *************************************************************** ------_=_NextPart_001_01C22CFE.B8A4F950 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable MOLVOL

Does anyone know how or from whom one can obtain the = program MOLVOL by Dodd and Theodorou?  I have been unable to = locate a repository for the program, or Prof. Dodd, who seems to be = (have been?) its curator.

Thanks in advance for suggestions,
Steve

***************************************************************=
Stephen B. Bowlus, Ph.D.
Senior Computational Scientist    =

LION bioscience, = Inc.         = Stephen.Bowlus@lionbioscience.com
9880 Campus Point = Dr.           &nb= sp;         Phone: (858) = 410-6542
San Diego, CA = 92121           &= nbsp;           &= nbsp; Fax: (858) 410-6665
***************************************************************=



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