From chemistry-request@server.ccl.net Wed Jan 9 02:35:40 2002 Received: from sun1.udg.es ([130.206.45.89]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g097ZdI28476 for ; Wed, 9 Jan 2002 02:35:39 -0500 Received: from iqc.udg.es (phoenix.udg.es [130.206.128.117]) by sun1.udg.es (8.9.3/8.9.3/otb) with ESMTP id IAA05891 for ; Wed, 9 Jan 2002 08:34:58 GMT Message-ID: <3C3BF42E.B92DC846@iqc.udg.es> Date: Wed, 09 Jan 2002 08:41:34 +0100 From: Xavier =?iso-8859-1?Q?Giron=E9s?= X-Mailer: Mozilla 4.75 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Chemistry@ccl.net Subject: Ampac 6.X batch files References: <20020105093143.90807.qmail@web12806.mail.yahoo.com> <3C39BF32.34E0A775@mindless.com> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL's, First of all, I wish you all the best for the New Year. Now to the question: I have a minor problem when I submit an a batch file to perform multiple Ampac calculations. They are almost all submitted at once, running all together and I would like to make them one by one, so lowering the multithreading 'expense' of the computer. In a present day Pentium III, there is no problem, but in an old Pentium 166 (used as test machine) it is. My batch file looks like: #!/bin/csh source /usr/Ampac-6.55/init_ampac ampac m001.dat ampac m002.dat ampac m003.dat .... (and it may be up to several hundreds) Any clue? Thank you all for your time. Xavier Gironés Insitute of Computational Chemistry University of Girona, Spain David Smith wrote: > Try > > ADT (Autodocktools) > http://www.scripps.edu/pub/olson-web/doc/autodock/tools.html#ADT > > good luck. > > amor san juan wrote: > > > > To All Autodockers, > > > > Is there anyone who use a shareware in preparation of > > ligand & protein prior to using AutoDock program. Im > > looking for alternative for the commercial softwares > > such as Sybyl & Amber. > > > > Thanks for all suggestions to be given. > > > > Amor San Juan > > University of the Philippines > > 1101 Diliman, Quezon City > > Philippines > > > > __________________________________________________ > > Do You Yahoo!? > > Send FREE video emails in Yahoo! Mail! > > http://promo.yahoo.com/videomail/ > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Wed Jan 9 09:35:50 2002 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g09EZoI02070 for ; Wed, 9 Jan 2002 09:35:50 -0500 Received: from szilva (helo=localhost) by echo.ribotargets.com with local-esmtp (Exim 3.13 #1) id 16OJlw-0005cY-00; Wed, 09 Jan 2002 14:32:08 +0000 Date: Wed, 9 Jan 2002 14:32:08 +0000 (GMT) From: Szilveszter Juhos To: Xavier =?iso-8859-1?Q?Giron=E9s?= cc: Chemistry@ccl.net Subject: Re: CCL:Ampac 6.X batch files In-Reply-To: <3C3BF42E.B92DC846@iqc.udg.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-2 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g09EZoI02071 On Wed, 9 Jan 2002, Xavier [iso-8859-1] Gironés wrote: > They are almost all submitted at once, running all together and I > would like to make them one by one, [...] > #!/bin/csh > source /usr/Ampac-6.55/init_ampac > ampac m001.dat & wait > ampac m002.dat & wait (though I've never used ampac but something similar should work also for bash) Szilva From chemistry-request@server.ccl.net Wed Jan 9 09:29:37 2002 Received: from igc.phys.chem.ethz.ch ([129.132.218.130]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g09ETaI02030 for ; Wed, 9 Jan 2002 09:29:36 -0500 Received: from humagne.ethz.ch (humagne [129.132.218.162]) by igc.phys.chem.ethz.ch (8.11.4/8.11.4) with ESMTP id g09ETQl04819 for ; Wed, 9 Jan 2002 15:29:26 +0100 (MET) Received: (from portmann@localhost) by humagne.ethz.ch (8.11.4/8.11.4) id g09EPHI14023 for chemistry@ccl.net; Wed, 9 Jan 2002 15:25:17 +0100 (MET) Date: Wed, 9 Jan 2002 15:25:17 +0100 (MET) Message-Id: <200201091425.g09EPHI14023@humagne.ethz.ch> From: Stefan Portmann Reply-To: info@watoc02.ch Subject: WATOC'02: Call for Contributions Content-Type: text Dear Madam or Sir 6th WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS (WATOC'02) August 4-9, 2002, Palazzo dei Congressi, Lugano, Switzerland Theory, Computation and Information Science in Chemistry, Biochemistry and Materials Science CALL FOR CONTRIBUTIONS (Reminder) Abstracts for oral or poster presentations can now be submitted through the WATOC'02 Webserver (http://www.watoc02.ch). There are 60 slots open for oral presentations. A special effort will be made to ensure optimal visibility for the posters. DEATH LINE FOR SUBMITTING ABSTRACTS FOR ORAL PRESENTATIONS IS J A N U A R Y 31, 2002 ! More information as well as electronic registration and accommodation booking are available at http://www.watoc02.ch. We are looking forward to see you in Lugano. Hans Peter Luethi and Stefan Portmann ETH Zurich