From l.cruzeiro-hansson@mail.cryst.bbk.ac.uk Tue Apr 21 09:26:01 1998 Received: from iona.cryst.bbk.ac.uk for l.cruzeiro-hansson@mail.cryst.bbk.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA15584; Tue, 21 Apr 1998 08:48:47 -0400 (EDT) Received: from hindy.cryst.bbk.ac.uk by iona.cryst.bbk.ac.uk (5.65v4.0/2.1/09Sep96-1332PM) with SMTP id <199804211252.AA28852@iona.cryst.bbk.ac.uk>; Tue, 21 Apr 1998 13:52:47 +0100 Received: from localhost by hindy.cryst.bbk.ac.uk (940816.SGI.8.6.9/slave-1.2/29Aug96-1209PM) id NAA22508; Tue, 21 Apr 1998 13:52:46 +0100 Date: Tue, 21 Apr 1998 13:52:45 +0100 (BST) From: "L. Cruzeiro_Hansson" X-Sender: ubcg02h@hindy.cryst.bbk.ac.uk To: chemistry@www.ccl.net Subject: CCL Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-1068182434-1949263896-893163165=:22393" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. 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c3Rhc0BpcG4ucHQNCiAgICAgICAgICAgIFVSTDogaHR0cDovL21pbHUuaXBu LnB0L35pc3Rhcw0KICAgICAgIA0KLS0tLS0tLS0tLS0tIEVuZCBvZiBhbm5v dW5jZW1lbnQgLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLQ0K ---1068182434-1949263896-893163165=:22393-- From josema@mozart.us.es Tue Apr 21 10:26:02 1998 Received: from mozart.us.es for josema@mozart.us.es by www.ccl.net (8.8.3/950822.1) id KAA16168; Tue, 21 Apr 1998 10:22:21 -0400 (EDT) Message-Id: <199804211422.KAA16168@www.ccl.net> Received: by mozart.us.es (1.38.193.4/16.2) id AA02665; Tue, 21 Apr 1998 16:20:41 +0100 From: Jose Manuel Martinez Fernandez Subject: quitel XXIV? To: CHEMISTRY@www.ccl.net Date: Tue, 21 Apr 1998 16:20:41 +0100 (WETDST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear CCLers, I'd like to contact the organizers of QUITEL XXIV (L. Sandoval) congress, which will be held in Puebla (Mexico) next September. I've used the e-mail account quitel@siu.cen.buap.mx and I didn't receive any answer, and the www page http://148.228.20.176/congreso.html doesn't seem to work (at least I'm not able to reach that point). I would appreciate any information, josema -------------------------------------------------------- | Jose Manuel Martinez Fernandez, Ph.D. | | Dept. de Quimica Fisica, Universidad de Sevilla | | Facultad de Quimica, SEVILLA 41012, SPAIN | | e-mail: jmmartin@cica.es | | josema@mozart.us.es | -------------------------------------------------------- From beck@Ba.chem.uh.edu Tue Apr 21 11:26:03 1998 Received: from Post-Office.UH.EDU for beck@Ba.chem.uh.edu by www.ccl.net (8.8.3/950822.1) id KAA16397; Tue, 21 Apr 1998 10:48:42 -0400 (EDT) Received: from Ba.Chem.UH.EDU by Post-Office.UH.EDU (PMDF V5.1-10 #18580) with SMTP id <01IW4KQFYP5M000118@Post-Office.UH.EDU> for CHEMISTRY@www.ccl.net; Tue, 21 Apr 1998 09:47:36 CDT Received: by Ba.Chem.UH.EDU (5.65v4.0/1.1.10.5/20Jan97-0426AM) id AA23876; Tue, 21 Apr 1998 09:47:36 -0500 Date: Tue, 21 Apr 1998 09:47:35 -0500 (CDT) From: Brian Beck Subject: CHARMM:date/time To: charmm-bbs@csir.org (CHARMM LIST), CHEMISTRY@www.ccl.net (Computational Chemistry List) Message-id: <9804211447.AA23876@Ba.Chem.UH.EDU> MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL24] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Regarding the placement of the date and time in a CHARMM title structure: I know that the date/time/user is placed as the last title line in standard charmm. What I was wondering is if these are available in a user specifiable form using @date/@time/@user kind of notation so that I can put them where I want, rather than at the end of the title structure. I'm trying to write up some looped scripts which will be further automatically processed. I can play with io.src but I'd rather not if I don't have to. Sorry for all the confusion. -Brian -- ============================================================== | Brian W. Beck |E-mail Address: beck@uh.edu | | Dept. Chemistry | | | Univ. of Houston |URL: | | 220 Fleming |http://www.chem.uh.edu/www/pettitt/beck | | Houston, TX, USA |VOICE (713) 743-3264 | | 77204-5641 |FAX (713) 743-2709 | ============================================================== From noertema@theochem.tu-muenchen.de Tue Apr 21 08:26:02 1998 Received: from theo1.theochem.tu-muenchen.de for noertema@theochem.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id HAA15236; Tue, 21 Apr 1998 07:54:37 -0400 (EDT) Received: from theo3.theochem.tu-muenchen.de (theo3.theochem.tu-muenchen.de [129.187.157.6]) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id NAA10569 for ; Tue, 21 Apr 1998 13:54:24 +0200 Received: by theo3.theochem.tu-muenchen.de (SMI-8.6/SMI-SVR4) id NAA03034; Tue, 21 Apr 1998 13:54:39 +0200 Date: Tue, 21 Apr 1998 13:54:39 +0200 From: noertema@theochem.tu-muenchen.de (Folke Noertemann) Message-Id: <199804211154.NAA03034@theo3.theochem.tu-muenchen.de> To: chemistry@www.ccl.net Subject: A. Turner/Delocalized Coords X-Sun-Charset: US-ASCII Dear Alex Turner, I received your mail a few minutes ago, but by some unfortunate accident the 'delete'-button was hit (honestly -this never happened to me before!) and thus I cannot reply directly to you. The procedure you mention is most easily applied to Z-Matrix coordinates or any other set where you have direct control over the actual dihedral angles themselves. With delocalized coordinates the situation is somewhat more complicated since they are linear combinations of stretches, angles and dihedral angles. However, it is obviously not impossible to readjust the jumps in the coordinates underlying the linear combinations. My attention was drawn to this by Cory C. Pye, who also replied directly to me last night. As you also say, it requires some amount of book-keeping in the backtransformation from internal to cartesian coordinates and probably out of a certain inertia I didn't realize that I don't have to put up with the restriction of avoiding 180 dihedrals. This in turn would simplify my actual problem to a large extent. (generating dummy atoms such that a 180-dihedral is avoided and still having a complete description of the coordinate space). I would be glad if you still had a backup of the e-mail you sent me. Could you forward it to me again? Thanks a lot , Folke F. Noertemann Lehrstuhl f. Theoret. Chemie TU Muenchen noertema@theochem.tu-muenchen.de From pis_diez@biol.unlp.edu.ar Tue Apr 21 14:35:59 1998 Received: from unlp.unlp.edu.ar for pis_diez@biol.unlp.edu.ar by www.ccl.net (8.8.3/950822.1) id NAA17588; Tue, 21 Apr 1998 13:46:15 -0400 (EDT) Received: from biol.unlp.edu.ar (nahuel.biol.unlp.edu.ar) by unlp.unlp.edu.ar with SMTP id AA06677 (5.65c/IDA-1.4.4 for ); Tue, 21 Apr 1998 14:26:25 -0300 Received: from jubert2.biol.unlp.edu.ar by biol.unlp.edu.ar (SMI-8.6/SMI-SVR4) id OAA02618; Tue, 21 Apr 1998 14:43:24 -0400 Message-Id: <3.0.1.16.19980401135613.5017c03c@nahuel.biol.unlp.edu.ar> X-Sender: pis_diez@nahuel.biol.unlp.edu.ar X-Mailer: Windows Eudora Light Version 3.0.1 (16) Date: Wed, 01 Apr 1998 13:56:13 To: chemistry@www.ccl.net From: Reinaldo Pis Diez Subject: MD simulations in HyperChem Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLers, I'm planning to do some MD simulations using HyperChem, release 3 from 1993 or higher. Once the data_collection stage is achieved, is it possible to save the coordinates of the system undergoing the simulation every 1, 2, or 3 time steps for late optimization in separate .hin files? If yes, can you tell me how I can do that? Thanks is advance. Regards to all, Reinaldo From sukumar@tw515a.chem.mu.edu Tue Apr 21 17:26:06 1998 Received: from tw515a.chem.mu.edu for sukumar@tw515a.chem.mu.edu by www.ccl.net (8.8.3/950822.1) id RAA19840; Tue, 21 Apr 1998 17:19:13 -0400 (EDT) Received: (from sukumar@localhost) by tw515a.chem.mu.edu (8.7.1/8.7.1) id QAA12501; Tue, 21 Apr 1998 16:14:25 -0500 (CDT) Date: Tue, 21 Apr 1998 16:14:25 -0500 (CDT) From: "Dr. Nagamani Sukumar" Message-Id: <199804212114.QAA12501@tw515a.chem.mu.edu> Subject: Books on C Programming and Unix To: CHEMISTRY@www.ccl.net Cc: judithkl@mit.edu Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: IwcNmorX1AC7sIWSmyx84g== I am posting this on behalf of a friend: Do you know a good book about Programming in C and about using Unix that you could recommend me? Judith Please reply to: judithkl@MIT.EDU From shenkin@still3.chem.columbia.edu Tue Apr 21 18:26:07 1998 Received: from mailrelay1.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.8.3/950822.1) id SAA20080; Tue, 21 Apr 1998 18:22:24 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id SAA20971; Tue, 21 Apr 1998 18:22:21 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) id SAA24416; Tue, 21 Apr 1998 18:08:23 -0400 From: "Peter Shenkin" Message-Id: <9804211808.ZM24414@still3.chem.columbia.edu> Date: Tue, 21 Apr 1998 18:08:23 -0400 In-Reply-To: "Dr. Nagamani Sukumar" "CCL:Books on C Programming and Unix" (Apr 21, 4:14pm) References: <199804212114.QAA12501@tw515a.chem.mu.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "Dr. Nagamani Sukumar" , CHEMISTRY@www.ccl.net Subject: Re: CCL:Books on C Programming and Unix Cc: judithkl@mit.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Apr 21, 4:14pm, Dr. Nagamani Sukumar wrote: > Subject: CCL:Books on C Programming and Unix > I am posting this on behalf of a friend: > Do you know a good book about Programming in C and about using > Unix that you could recommend me? What a welcome question, at a time when everybody else wants to know about NT! IMHO, there is no equal to Kernighan and Ritchie's "The C Programming Language" as a book to learn C from, particularly if you already know another programming language, like Fortran. I'll defer to others for a UNIX programming reference. Kernighan and Pike is the standard reference, but is somewhat dated. -P. -- *************** In memoriam, Rose Maddox, 1926-1998, R.I.P. *************** * Peter S. Shenkin; Chemistry, Columbia U.; 3000 Broadway, Mail Code 3153 * ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From Anthony.Scott@anu.edu.au Tue Apr 21 20:26:08 1998 Received: from anugpo.anu.edu.au for Anthony.Scott@anu.edu.au by www.ccl.net (8.8.3/950822.1) id UAA20637; Tue, 21 Apr 1998 20:22:44 -0400 (EDT) Received: from [150.203.35.14] (rscqc1.anu.edu.au [150.203.35.14]) by anugpo.anu.edu.au (8.8.8/8.8.8) with SMTP id KAA08486 for ; Wed, 22 Apr 1998 10:22:42 +1000 (EST) X-Sender: e910603@pophost.anu.edu.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 22 Apr 1998 10:23:01 +1000 To: chemistry@www.ccl.net From: Anthony.Scott@anu.edu.au (Anthony P. Scott) Subject: Re: QCISD energy lower than QCISD(T) energy! > >When the 6-311G** or 6-311+G** basis is used the QCISD energy is lower than >the QCISD(T) energy as I would normally have expected. > OOps, I meant the QCISD is higher than the QCISD(T), sorry for any confusion. tony ______________________________________________________________________________ Dr. Anthony P. Scott, Computational Quantum Chemistry Group, Office Ph.: 61-2-6249-3573 Research School of Chemistry, Dept. Ph.: 61-2-6249-3637 Australian National University, Fax: 61-2-6249-0750 Canberra, ACT 0200, E-mail: Anthony.Scott@anu.edu.au AUSTRALIA. ____________________________________________________________________________ __