From illien@chimie.univ-nantes.fr Mon Feb 23 03:13:43 1998 Received: from nasta2.sciences.univ-nantes.fr for illien@chimie.univ-nantes.fr by www.ccl.net (8.8.3/950822.1) id CAA11223; Mon, 23 Feb 1998 02:42:38 -0500 (EST) Received: from callisto.chimie.univ-nantes.fr (callisto.chimie.sciences.univ-nantes.fr [193.52.103.2]) by nasta2.sciences.univ-nantes.fr (8.8.5/8.8.5) with SMTP id IAA24363 for ; Mon, 23 Feb 1998 08:42:36 +0100 Received: from [193.52.103.103] (McSpectro1) by callisto.chimie.univ-nantes.fr, Mon, 23 Feb 98 08:27:39 +0100 Date: Mon, 23 Feb 98 08:27:39 +0100 Message-Id: <9802230727.AA13693@callisto.chimie.univ-nantes.fr> X-Sender: illien@193.52.103.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: illien@chimie.univ-nantes.fr (Bertrand Illien) Subject: Sum-polarisation-potential Dear CCLers Few weeks ago, I have asked the following question : "We are trying to compute polarization potential (PP) on CH3F molecule at a user defined distance between carbon atom and a positive charge (for example :3 Angstroms) at 6-31G* level. + CH3F /---------3-A--------/ Until now we are not able to calculate PP at a user defined distance with our programs or softwares. So we would like to know if someone has already run such a job ? and using which code ?" Until now, I have received no answer about this question. Sorry Noj. Bertrand. ________________________________________________________________________ Bertrand ILLIEN Tel :(+33)(0)2 40 37 30 44 Laboratoire de Spectrochimie Fax :(+33)(0)2 40 74 50 00 Faculte des Sciences et Techniques, illien@chimie.univ-nantes.fr Universite de Nantes 2, rue de la Houssiniere BP 92208 44322 Nantes Cedex 3 FRANCE From Drake.Diedrich@anu.edu.au Mon Feb 23 03:39:20 1998 Received: from empire.anu.edu.au for Drake.Diedrich@anu.edu.au by www.ccl.net (8.8.3/950822.1) id CAA11079; Mon, 23 Feb 1998 02:33:40 -0500 (EST) Received: from localhost (really [127.0.0.1]) by empire.anu.edu.au via in.smtpd with smtp (ident dld using rfc1413) id (Debian Smail3.2.0.100) for ; Tue, 24 Feb 1998 05:32:36 +1100 (EST) Date: Tue, 24 Feb 1998 05:32:35 +1100 (EST) From: Drake Diedrich X-Sender: dld@empire.anu.edu.au Reply-To: Drake.Diedrich@anu.edu.au To: "Jan H. Jensen" cc: chemistry@www.ccl.net Subject: Re: CCL:DQS In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 18 Feb 1998, Jan H. Jensen wrote: > Hello, > > I would appreciate hearing from anyone who has experience with the > DQS program from Florida State. Specifically I am trying to port DQS-2.1 > to a linux machine and I am running into some trouble with reserved tcp > ports. I have written the people at Florida State already but have not > heard from them. If anyone has succeeded with such a port and would like > to help I can supply further details. > > Best regards, > Jan Jensen I'm using DQS 3.1.8, so things may be a bit different. First, choose names and numbers for your required DQS services (qmaster, execd, and intercell) and put them in /etc/services. Avoid conflicting with other services. /etc/services ------------- dqs313_qmaster 610/tcp dqs313_execd 611/tcp dqs313_intercell 612/tcp Next, edit the DQS conf_file (I keep them in /etc/dqs, but the default is /usr/local/DQS/something) to use the same names as /etc/services. /etc/dqs/conf_file ------------------ RESERVED_PORT TRUE DQS_EXECD_SERVICE dqs313_execd QMASTER_SERVICE dqs313_qmaster INTERCELL_SERVICE dqs313_intercell Since you're running Linux though, DQS has recently been packaged for Debian. If you're running the latest unstable distribution (hamm), just install using the ftp method of dselect. If you're running bo, you'll have to grab the source and rebuild the package. dpkg-source -x dqs-3.1.8-3.dsc ; cd dqs-3.1.8 ; build For other distributions, ftp the tar file, apply the patch file, and run make. The debian package has a simplified build procedure in the top level Makefile that supports irix5, irix6, and aix3 as well. Available from ftp://ftp.debian.org or http://biocomp.anu.edu.au/~dld/debian/ -Drake -- Dr. Drake Diedrich, Research Officer - Computing, (02)6279-8302 John Curtin School of Medical Research, Australian National University 0200 Replies to other than Drake.Diedrich@anu.edu.au will be routed off-planet