From chemistry-request@server.ccl.net Wed Jun 30 07:20:16 1999 Received: from mailhost.univ-orleans.fr (mimo.univ-orleans.fr [194.167.30.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA18666 for ; Wed, 30 Jun 1999 07:20:16 -0400 Received: from univ-orleans.fr (aneto.univ-orleans.fr [193.49.95.24]) by mailhost.univ-orleans.fr (8.9.3/jtpda-5.3.1p) with ESMTP id NAA26106 for ; Wed, 30 Jun 1999 13:16:40 +0200 (MET DST) Message-ID: <3779FCF9.4C15366A@univ-orleans.fr> Date: Wed, 30 Jun 1999 13:18:17 +0200 From: Eric Vangrevelinghe Organization: ICOA X-Mailer: Mozilla 4.5 [fr] (WinNT; I) X-Accept-Language: fr MIME-Version: 1.0 To: chemistry@ccl.net Subject: BatchMan is available Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am pleased to announce BatchMan (Batch Manager), a free program for Windows environment. It runs on Windows 9x and NT (mono or multiprocessors). BatchMan consists of a graphic interface with two quantum calculation programs (MOPAC V6 and GAMESS) and a file format conversion utility (Babel) which allows one to import input files or to export results. The major features are: - run calculations as serial jobs like in a batch mode. - distribute the calculation tasks across a network (by a shared directory), jobs can be carried out on various connected computers and the results are automatically centralized. This greatly reduces the computing time required. - easily display and edit the input files and allow the modification of keywords on a whole series of files. This option is of particular utility when handling a large number of files provided by a conformational analysis. - monitor the status of calculation. - allow an interface with a third party additional program. BatchMan appears very practical as well for the execution of a simple quantum calculations as for the processing of a great number of files on several PC across a network. The BatchMan Web Site: http://www.univ-orleans.fr/SCIENCES/ICOA/batchman/index.html Any feedback will be highly appreciated. Best Regards Eric. -- _____________________________________________________________ Eric VANGREVELINGHE \usr\people\...\PhD_Student mailto:eric.vangrevelinghe@univ-orleans.fr http://web.univ-orleans.fr/SCIENCES/ICOA --------------------------------------------------------->8-- I.C.O.A. Institut de Chimie Organique et Analytique CNRS UPRES-A-6005 BP 6759 45067 ORLEANS Cedex 2 FRANCE tel: (+33) [0] 238 49 45 77 fax: (+33) [0] 238 41 72 81 _____________________________________________________________ From chemistry-request@server.ccl.net Wed Jun 30 13:01:23 1999 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA22977 for ; Wed, 30 Jun 1999 13:01:23 -0400 Message-ID: Date: 30 Jun 1999 12:00:23 -0500 From: "Boyd" Subject: free books To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Hello, The 13th volume of Reviews in Computational Chemistry (RCC) was published last month. Vol. 14 is in press. As editors, Ken Lipkowitz and I have been glad to provide a steady stream of introductory tutorials and advanced reviews on many facets of computational chemistry, molecular modeling, molecular design, and so on. To better serve our readers, we ask your help in completing the following survey. Your answers can be as short as you like. As a expression of our thanks for your help with this survey, we will select at random 2 respondents and give each a FREE volume of RCC. 1. Of the 86 chapters that have been published in RCC: A. Which have been most useful in your teaching? B. Which have been most useful in your research? C. Which have you enjoyed the most for your personal use? 2. You wish there were chapters on the following subjects: 3. A way RCC could better meet your needs is to: ._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._._ Thanks very much for your help with this survey. Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division) Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu Web http://chem.iupui.edu/rcc/rcc.html From chemistry-request@server.ccl.net Wed Jun 30 15:52:03 1999 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA24567 for ; Wed, 30 Jun 1999 15:52:02 -0400 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with SMTP id MAA11494 for ; Wed, 30 Jun 1999 12:48:23 -0700 (PDT) Message-Id: <4.1.19990630125047.02a19d40@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Wed, 30 Jun 1999 12:53:36 -0700 To: CCL From: Laurence Lavelle Subject: Neural Network User Group Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Any pointers to or information on a computational user group specializing in 'neural networks'. Thanks Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" From chemistry-request@server.ccl.net Wed Jun 30 05:15:58 1999 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA16832 for ; Wed, 30 Jun 1999 05:15:57 -0400 Received: from allserv.rug.ac.be (allserv.rug.ac.be [157.193.40.42]) by mserv.rug.ac.be (8.9.0/8.9.0) with ESMTP id LAA26355 for ; Wed, 30 Jun 1999 11:12:24 +0200 (MET DST) Received: from houston (houston.rug.ac.be [157.193.89.160]) by allserv.rug.ac.be (8.9.0/8.9.0) with SMTP id LAA06501 for ; Wed, 30 Jun 1999 11:12:14 +0200 (MET DST) Received: by localhost with Microsoft MAPI; Wed, 30 Jun 1999 11:12:36 +0200 Message-ID: <01BEC2E9.759FD490.jeanluc.verschelde@rug.ac.be> From: Administrator To: "'chemistry@ccl.net'" Subject: autodock3 Date: Wed, 30 Jun 1999 11:12:35 +0200 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 28 TEXT Dear all, I am trying to compile autodock3 on a DEC alpha but received following error. cxx -std -verbose -DNDEBUG -O3 -I/usr/include/alpha -OPT:Olimit=2500 -c -DWRITEPDBQSTATE main.cc cxx: Warning: main.h, line 32: linkage specification is not allowed (D:linkage_specifier_not_allowed) int main( int argc, ----^ cxx: Fatal: A memory access violation (bus error or segmentation fault) has occurred. Please submit a problem report. *** Exit 1 Stop. I appreciate any help. Jean-Luc --------------------------------------------------------------------------------------------------------------------- Verschelde Jean-Luc Department of Medical Protein Research (VIB 09) and Department of Biochemistry, Faculty of Medicine, University Ghent, K.L. Ledeganckstraat 35 Ghent. Tel. 32 (9) 2645306 Fax. 32 (9) 2645279 E-mail: jeanluc.verschelde@rug.ac.be ---------------------------------------------------- From chemistry-request@server.ccl.net Tue Jun 29 18:33:54 1999 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA12093 for ; Tue, 29 Jun 1999 18:33:53 -0400 Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.9.3/8.9.3) with SMTP id PAA27275 for ; Tue, 29 Jun 1999 15:30:25 -0700 (PDT) Date: Tue, 29 Jun 1999 15:30:25 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: MO contour plotting pgm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, To echo a question posted earlier today: Is there any program (even one that costs money) which can use a Gaussian9x cube or .chk or .fchk file and produce contour plots of molecular orbitals suitable for black and white printouts? This would require solid lines for one phase of the orbital and dashed or dotted lines for the other phase. If the program calculates the contours directly from the wave function, then it must be able to handle open-shell wave functions including f-type basis functions (and preferably effective core potentials as well, although this isn't necessary for my current application). I have looked at Spartan, GaussView, gopenmol, molden, viewmol and gnuplot, but as far as I can tell, none of them can do this. (The contour plots I'm talking about are similar to what are called "cut planes" in gopenmol.) I'll summarize. Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From chemistry-request@server.ccl.net Wed Jun 30 07:25:05 1999 Received: from mailhost.univ-orleans.fr (mimo.univ-orleans.fr [194.167.30.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA18762 for ; Wed, 30 Jun 1999 07:25:05 -0400 Received: from univ-orleans.fr (aneto.univ-orleans.fr [193.49.95.24]) by mailhost.univ-orleans.fr (8.9.3/jtpda-5.3.1p) with ESMTP id NAA26334 ; Wed, 30 Jun 1999 13:21:29 +0200 (MET DST) Message-ID: <3779FE1B.E21B44D5@univ-orleans.fr> Date: Wed, 30 Jun 1999 13:23:07 +0200 From: Eric Vangrevelinghe Organization: ICOA X-Mailer: Mozilla 4.5 [fr] (WinNT; I) X-Accept-Language: fr MIME-Version: 1.0 To: Andreas Goeller CC: chemistry@ccl.net Subject: Re: CCL:NT queueing References: <3778BDC0.2781@pc04.chemie.uni-jena.de> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I have just made such a program, Batchman, in order to queue Mopac and Gamess jobs Batchman is free an it works on PC computers with Win 95/98/NT . Take a look on the BatchMan Web Site: http://www.univ-orleans.fr/SCIENCES/ICOA/batchman/index.html Hope this helps! Eric. Andreas Goeller a écrit : > Dear CCLers, > > is there anybody who knows about or has something like a queueing system > for W95/98/NT, something that accepts jobs, stores them and executes > them one after another, like gNQS or others do in UNIX? _____________________________________________________________ Eric VANGREVELINGHE \usr\people\...\PhD_Student mailto:eric.vangrevelinghe@univ-orleans.fr http://web.univ-orleans.fr/SCIENCES/ICOA --------------------------------------------------------->8-- I.C.O.A. Institut de Chimie Organique et Analytique CNRS UPRES-A-6005 BP 6759 45067 ORLEANS Cedex 2 FRANCE tel: (+33) [0] 238 49 45 77 fax: (+33) [0] 238 41 72 81 _____________________________________________________________ From chemistry-request@server.ccl.net Wed Jun 30 09:46:12 1999 Received: from web801.mail.yahoo.com (web801.mail.yahoo.com [128.11.23.61]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA20581 for ; Wed, 30 Jun 1999 09:46:11 -0400 Message-ID: <19990630134631.14473.rocketmail@web801.mail.yahoo.com> Received: from [206.119.11.218] by web801.mail.yahoo.com; Wed, 30 Jun 1999 06:46:31 PDT Date: Wed, 30 Jun 1999 06:46:31 -0700 (PDT) From: jackie jackson Subject: entropy (S): meaning? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear cclers, In the frequency calculation of G98, it gives thermal enthalpies (H), thermal free energies(G) and entropies (S) as well. For reaction A+B-->C the enthalpy change of the reaction dH=H(c)-H(A)-H(B)=dH° at T=298K. If dG=dH+T(dS)=dG° we can calculate rate constant for the reaction. My question is: 1. Does (delta)S=(delta)S° ? Why? 2. What is the physical meaning of S given in g98 frequency calculation? 3. Does the calculation of S include the all motion states of a molecule ? What is included and what is not? 4. Is there a way to calculate dG° using g98 ? I would appreciate your time and replies. And I'll summarize. Thank you very much. Jackie Kinetics, Inc. Lowell, MA _________________________________________________________ Do You Yahoo!? Get your free @yahoo.com address at http://mail.yahoo.com