From k3lz@unb.ca Tue Jan 27 11:08:10 1998 Received: from hermes.csd.unb.ca for k3lz@unb.ca by www.ccl.net (8.8.3/950822.1) id LAA06180; Tue, 27 Jan 1998 11:06:16 -0500 (EST) Received: from unix.unb.ca (k3lz@sol.sun.csd.unb.ca [131.202.3.6]) by unb.ca (8.8.7/971124-10:30) with ESMTP id MAA03379 for ; Tue, 27 Jan 1998 12:06:05 -0400 (AST) Received: from localhost by unix.unb.ca (8.8.5/970702-14:15) id MAA24565; Tue, 27 Jan 1998 12:06:01 -0400 (AST) Date: Tue, 27 Jan 1998 12:06:00 -0400 (AST) From: "Robert J. Doerksen" X-Sender: k3lz@sol.sun.csd.unb.ca To: Computational Chemistry List Subject: Summary: EPS files from IsisDraw Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Thanks for the four replies to my question on how to generate an Encapsulated PostScript (EPS) file from IsisDraw. Using an appropriate printer driver (under Printer Setup in IsisDraw), with Windows 95, I was successfully able to print to an EPS file. The original question and replies follow, including advice specific to SGI and Mac platforms. Yours sincerely, Robert Doerksen Date: Wed, 21 Jan 1998 21:50:16 -0400 (AST) From: "Robert J. Doerksen" To: Computational Chemistry List Subject: CCL:EPS files from IsisDraw Does anyone know of a free way of generating an Encapsulated PostScript (.eps) file from IsisDraw (.skc or .tgf) drawing software? I know that some journals accept IsisDraw files directly, but others prefer .eps. This would be for a scale picture including several molecules. Thanks in advance for any help! Yours sincerely, Robert Doerksen Date: Thu, 22 Jan 1998 00:52:40 -0800 (PST) From: Jesus Castagnetto To: chemistry@www.ccl.net, k3lz@unb.ca Subject: Re: CCL:EPS files from IsisDraw If you are using a Windows machine, and you already have the IsisDraw sketch, when you print, select to print to a file (something similar can be done in a Mac), and assuming that your printer driver is for a postscript printer, you will obtain the file you need. If you do not have a postscript printer, you can still install the driver and use it to generate the file, check your manual for more details. Hope this helps. ===== Jesus M. Castagnetto - jesusmc@scripps.edu TSRI, Dept. of Molecular Biology |"Activation Energy: The useful 10550 N. Torrey Pines Rd. MBP326 | quantity of energy available La Jolla, CA 92037 | in one cup of coffee." Phone: 619-784-8582 Fax: 619-784-2289 E-Paper: http://www.ch.ic.ac.uk/ectoc/echet96/papers/003/ Lab: http://www.scripps.edu/pub/dem-web/metallo/ Date: Thu, 22 Jan 1998 22:35:03 +0100 From: Krzysztof Radacki To: "Robert J. Doerksen" Subject: Re: CCL:EPS files from IsisDraw Use eps-printer-driver and print from isis to file. regards Krzys Radacki _________________________---------------------------------------------------- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ---------------------------------------------------------------------------- Date: Wed, 21 Jan 1998 21:20:41 -0600 (CST) From: Dorina Kosztin To: "Robert J. Doerksen" Subject: Re: CCL:EPS files from IsisDraw If you have an SGI than using ImageMagic (which is a free program) you can convert the .tgf file to .eps Good luck. Dorina P.S. If you don't have an SGI I can convert the picture for you. Dorina Kosztin --------------------------------------------------------- Theoretical Biophysics Group Email: dorina@ks.uiuc.edu Beckman Institute, UIUC Phone: (217) 244-8946 405 North Mathews Ave. Fax: (217) 244-6078 Urbana, IL 61801, USA http://www.ks.uiuc.edu/ --------------------------------------------------------- Date: Thu, 22 Jan 1998 07:59:56 +0100 From: Per-Ola Norrby To: chemistry@www.ccl.net Subject: CCL:EPS files from IsisDraw Dear Robert, If you're working on a Mac, there is no problem. The recent versions of the standard LaserWriter-driver will let you save the output of ANY program in EPS format. Just choose the normal printout and set the destination to archive instead of printer (you should get access to several output formats). If you happen NOT to have a Mac available, sorry, I don't know... Regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/ From goeller@pc04.chemie.uni-jena.de Mon Jan 26 09:13:43 1998 Received: from pc04.chemie.uni-jena.de for goeller@pc04.chemie.uni-jena.de by www.ccl.net (8.8.3/950822.1) id IAA15235; Mon, 26 Jan 1998 08:32:27 -0500 (EST) Received: by pc04.chemie.uni-jena.de; id AA12190; Mon, 26 Jan 1998 13:31:09 GMT Sender: goeller@pc04.chemie.uni-jena.de Message-Id: <34CC901C.2781@pc04.chemie.uni-jena.de> Date: Mon, 26 Jan 1998 13:31:08 +0000 From: Andreas Goeller Organization: Institut fuer Physikalische Chemie X-Mailer: Mozilla 2.0 (X11; I; OSF1 V3.2 alpha) To: chemistry@www.ccl.net Subject: CCL:NLO; SOS I've got some questions regarding Nonlinear optics Sum over States The 3rd order polarisability (2nd order hyperpolarisability) gamma for one molecule is regarding to Butcher, Cotter, The Elements of Nonlinear Optics, Academic Press, defined as gamma(ijkl)(-oms,om1,om2,om3) = e**4/(3! * h/2pi)**-3 * Perm-Op * sum ( (rgm(i)*rmn(j)*rno(k)*rog(l))/(mg-oms)(ng-om2-om3)(og-om3) + (rgm(j)*rmn(i)*rno(k)*rog(l))/(mg+om1)(ng-om2-om3)(og-om3) + (rgm(j)*rmn(k)*rno(i)*rog(l))/(mg+om1)(ng+om1+om2)(og-om3) + ( rgm(j)*rmn(k)*rno(l)*rog(i))/(mg+om1)(ng+om1+om2)(og+oms) ) with oms=om1+om2+om3 g, m, n, o are ground and exc. steates mg, ng, og are E(exc.)-E(ground) r are transition dipole moments i, j, k, l are cartesian coordinates and the pairs (om1, j), (om2, k), (om3, l) are permuted by Perm-Op 1) there are some similar formulae in literature which I can't directly deduce to this formula. Is this the right definition? 2) gm is the transition 1-2, 1-3 and so on. Analogously og is 2-1, 3-1 ... Has one to take rgm(i) = -rog(i) for m = o? There should be a difference between the transition dipole moment "upstairs" and "downstairs". 3) Is it allowed to reach the ground state with the transition rmn(i) or rno(i)? Is it allowed to stay in one state, e.g. rmn(i) with m=n would be the dipole moment of that state (corrected by the dipole moment of the ground state)? 4) According to finite field NLO: There the field is always defined in atomic units. What is 1au of the electric field in V/m (SI)? I will post a summary of (hopefully many) answers to the list. Thanks in advance. -- Andreas Goeller --------------------------------------------------------------- Dr. Andreas Goeller Institut fuer Physikalische Chemie Friedrich-Schiller-Universitaet Lessingstr. 10 phone: +49(0)-3641-948352 D-07743 Jena fax: +49(0)-3641-948302 (secretary) Germany email: goeller@pc04.chemie.uni-jena.de http://www.uni-jena.de/chemie/photo/goeller/goeller.html --------------------------------------------------------------- Dr. Andreas Goeller ehemals Computer Chemie Centrum email: goeller@organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/goeller/goeller.html --------------------------------------------------------------- From fgonzale@lauca.usach.cl Mon Jan 26 09:13:52 1998 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id IAA15247; Mon, 26 Jan 1998 08:34:40 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.8.5/8.8.8) with ESMTP id KAA03750 for ; Mon, 26 Jan 1998 10:35:06 -0300 (CDT) Received: from danilo (kekule.usach.cl [158.170.16.6]) by lauca.usach.cl (8.6.12/8.6.12) with ESMTP id KAA20404 for ; Mon, 26 Jan 1998 10:42:18 -0300 Message-ID: <34CC9F3A.8C7EBB98@lauca.usach.cl> Date: Mon, 26 Jan 1998 10:35:39 -0400 From: Danilo Gonzalez Organization: Universidad de Santiago de Chile X-Mailer: Mozilla 4.01 [en] (WinNT; I) To: "chemistry@www.ccl.net" Subject: SUMMARY:QM on LINUX Dear CCLs!! Many thanks to all who responded ! My orignal question was : ******************************************************** Hi all, Does anybody know any quantum mechanic software (semiempirical, ab initio or DFT) running on LINUX? ******************************************************** Here are all replies to my question : THANKS again!!! ===================================================== Dear Danilo. I think that Linux will became the most popular platform for computational chemists. There are lots of software packages, free or comercial for QM calculations. You can find ampac/Mopac, GAMESS, gaussian 94 and other general purpose semiempirical or ab initio packages and also very specific ones. There are some sites where you can find pointers to scientific applications for linux. For example: - http://lem.ch.unito.it/linux/ An extensive list of scientific software (and also office suites, word processors, etc). There you can find the home sites of mopac, gaussian, gamess among others. - http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm A list of molecular visualization/animation software. - http://www.chem.ucla.edu/chempointers.html - http://www.ccl.net/ccl/search.html Happy new year Mariano D. Mariano Vera PhD. student Computational Chemistry & Electron Transfer Group. Dpt. of Organic Chemistry. Fac. Cs. Quimicas. Universidad Nacional de Cordoba. Cordoba, ARGENTINA. Voice: 54-51-334170 Fax: 54-51-333030 e-mail:mariano@zeus.uncor.edu ======================================================= Hi! There are many QC packages under Linux. You should be more specific. For general purpose I could recommend GAMESS(free as Linux itself) and for the experiments with DFT the DeFT program. I summarized the information concerning the compilation of the above-mentioned programs under Linux at: http://nmr.ioc.ac.ru/Staff/AnanikovVP/ Marry Christmas! sincerely, Valentin. ==================================================================== , , , , Valentin P. Ananikov |\\\\ ////| /////| NMR Lab | \\\|/// | ///// | ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| | Leninsky Prospect 47 | |===| | |===| | Moscow 117913 | | | | | | | Russia | | A | | | Z | | \ | | / | | / e-mail: val@cacr.ioc.ac.ru \|===|/ |===|/ http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---' '---' Fax (095)1355328 Phone (095)9383536 ==================================================================== ============================================= The ab initio program GAMESS runs under linux on intel processors. You have to compile it yourself (as with any other unix) which under linux means using F2C and gcc. If you are interested you can find more information on: http://www.msg.ameslab.gov/GAMESS/GAMESS.html Brett ____________________________________ Brett Bode Iowa State University 201 Spedding Hall Ames, IA 50011 brett@si.fi.ameslab.gov ____________________________________ ================================================= Dear Danilo, GAMESS (US) (for ab initio and semiempirical QM) runs very nicely under Linux (for the UK version, I do not know). To obtain it, mail to Mike Schmidt (mike@si.fi.ameslab.gov). I also checked if DeFT would run under Linux, however with rather bad results (lack of numerical stability). Yours sincerely, R.Herrmann. ================================================ Yes! A good buy is Jaguar 3.0 (HF, DFT, GVB, LMP2). Check out: http://www.schrodinger.com -Alan ------- Alan Shusterman Department of Chemistry Reed College Portland, OR www.reed.edu/~alan =============================================== Danilo- There are a great many ab initio and semi-empirical programs which run under Linux. I am most familiar with the ab initio packages and so will give you a list of those. If you are interested in free packages, you could try GAMESS-US (semi-empirical and ab initio) http://www.msg.ameslab.gov/GAMESS/GAMESS.html DeFT (density functional methods) gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/DeFT/DeFT Also, be sure to check out MOLDEN, and excellent complement to GAMESS-US: http://www.caos.kun.nl/~schaft/molden/molden.html If you can afford to put down some cash, then check out Gaussian94 ab initio, semi-empirical (MOLDEN also works well with this package) http://www.gaussian.com/ JAGUAR 3.0 http://www.schrodinger.com/ MOLPRO (v 96.4) http://www.tc.bham.ac.uk/molpro/ You should also check out the QCPE archive which has a special section just for Linux programs: http://www.ccl.net/ccl/qcpe/QCPE/catalog.html Hope that helps, -Brian -- C. Brian Kellogg http://mothra.nist.gov/ phone: (301)975-2526 National Institute of Standards and Technology fax: (301)975-3670 Gaithersburg, MD 20899 ==================================================== Yep. Gaussian94 will run under linux, an does all of the above that you mention. JWB ------- ===================================================== Gaussian runs under Linux, although you need a recent version. You can get Turbomole for Linux for a reasonable price from the workgroup of Professor Ahlrichs at Karlsruhe University, Germany. We run these programs on our Linux box (x86 architecture) at Marburg, Germany. GAMESS is supposed to run under Linux, too, although I haven't tried to compile it myself. Programs like DeMon (DFT code) or MOPAC are pretty standard FORTRAN so I guess they will compile without too much trouble. You should be aware that the GNU Fortran compiler is still under development and things change rapidly. Programs may compile without trouble with an older version of g77 but may bomb with more recent version. Since g77 is a multi-plattform compiler there are hardly any possibilities to optimize the executables for the hardware you have. There are "commercial" FORTRAN compilers available, but I don't have any experiences with them. Hope this gives you a start, Thomas ========================================== I have been running both MOPAC7 and GAMESS for about 18 months now. Currently I am using a 133MHz Pentium with 128MB of RAM and 5.5GB of hard drives and have just upgraded RedHat Linux distributions from 4.2 to 5.0. ============================================ Dear Danilo, there are a lot, you may found most of them on our software links page at: http://antas.agraria.uniss.it Hope it helps and wish you a merry Xmas and a happy year Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it ================================================ I have been using Linux recenly and am very impressed. It is relatively easy to port code with g77. It is a good compiler. I ported Gaussian 92, for which we have a site license. But you can buy G94 for Linux already compiled. I'd be interested in hearing the responses to your question. Gary Kedziora =============================================== I have run Gaussian 94 on a Petium Pro(200) Linux system, and found it to be very practical. About 4 times slower than an Indigo2 in my very crude comparisons. I have read that Gamess will also run on Linux, and also that the newest version has some sort of nice interface which I haven't seen. Probably worth checking out. Both packages perform a variety of quantum mechanics calculations, and I know that G94 does DFT, but I'm not sure about Gamess. Most packages that _compile_ on Unix should also work with Linux with various amounts of fiddling. There are also at the very least several free molecule viewers and animators out there to help interpret results. Bonne chance! - John Bushnell bushnell@lure.u-psud.fr ====================================================== Yes! The (probably) fastest overall ab initio package available is TURBOMOLE. TURBOMOLE does SCF, DFT, RIDFT, MP2, RIMP2, chemical shifts on mp2 level, force constants, and more. It is available for a broad range of machines and architectures including Linux. TURBOMOLE is available from the quantum chemistry group in Karlsruhe run by prof. R. Ahlrichs (tc@tchibm5.chemie.uni-karlsruhe.de). Merry Christmas, jonas -- *************************************************************************** Jonas Juselius e-mail...: jonas@chem.helsinki.fi voice....: 191 40188 P.O. Box 55/ Department of Chemistry GSM......: 040 506 6599 FIN-00014 University of Helsinki fax......: 191 40169 FINLAND http://www.chem.helsinki.fi/~jonas/ *************************************************************************** [ PGP public key: finger jonas@radon.pc.helsinki.fi ] ================================================ Hi Danilo, try this page : http://www.kjemi.uio.no/software/dalton/dalton.html Greetings, Stephan ================================================== Dear Danilo. I think that Linux will became the most popular platform for computational chemists. There are lots of software packages, free or comercial for QM calculations. You can find ampac/Mopac, GAMESS, gaussian 94 and other general purpose semiempirical or ab initio packages and also very specific ones. There are some sites where you can find pointers to scientific applications for linux. For example: - http://lem.ch.unito.it/linux/ An extensive list of scientific software (and also office suites, word processors, etc). There you can find the home sites of mopac, gaussian, gamess among others. - http://www.chem.lsu.edu/htdocs/people/crharwell/anim.htm A list of molecular visualization/animation software. - http://www.chem.ucla.edu/chempointers.html - http://www.ccl.net/ccl/search.html Happy new year Mariano D. Mariano Vera PhD. student Computational Chemistry & Electron Transfer Group. Dpt. of Organic Chemistry. Fac. Cs. Quimicas. Universidad Nacional de Cordoba. Cordoba, ARGENTINA. Voice: 54-51-334170 Fax: 54-51-333030 e-mail:mariano@zeus.uncor.edu ======================================================= Hello Danilo, in our group we are working mostly with ADF (Amsterdam Density Functional) and I compiled it succesfully on a LINUX PC. Have a look at its homepage : http://www.scm.com/ . Greetings, and my best wishes for the new year. Raf -- Raf Bruyndonckx Department of Inorganic Chemistry Univ Fribourg (Suisse) Perolles Tel: ++41 26 300 87 49 Fax: ++41 26 300 97 38 mailto:Raf.Bruyndonckx@unifr.ch http://sgich1.unifr.ch/ac/phd/rbruyn/ ==================================================== Thanks a lot!!!! -- Fdo. Danilo González Nilo University of Santiago de Chile, Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago-CHILE Phone: (562) 681 2575-Anexo:799 ; Fax: (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ E-mail: fgonzale@lauca.usach.cl @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@ From schrecke@t12.lanl.gov Tue Jan 27 13:08:11 1998 Received: from mailhost.lanl.gov for schrecke@t12.lanl.gov by www.ccl.net (8.8.3/950822.1) id MAA07030; Tue, 27 Jan 1998 12:14:59 -0500 (EST) Received: from [128.165.22.209] (machgs.lanl.gov [128.165.22.209]) by mailhost.lanl.gov (8.8.8/(cic-5, 10/28/97)) with SMTP id KAA16847 for ; Tue, 27 Jan 1998 10:14:58 -0700 (MST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 27 Jan 1998 10:15:51 -0700 To: CHEMISTRY@www.ccl.net (CCL) From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: numerical integration in G94 Dear CCL readers, is there a way to specify in G94 different numerical integration grids for different atoms in the molecule? -- All I have found is the "Integration" keyword. It seems to yield the same grid for every atom. I will send this message also to Doug Fox of Gaussian, but I thought that it might be of general interest for the many Gaussian users out there (I will summarize if this assumption is right). Best regards, Georg -- Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ >From jhlin@iff002.iff.kfa-juelich.de Mon Jan 26 14:09 EST 1998 Received: from fz-juelich.de for jhlin@iff002.iff.kfa-juelich.de by www.ccl.net (8.8.3/950822.1) id OAA02229; Mon, 26 Jan 1998 14:09:42 -0500 (EST) Received: from iff002-f by fz-juelich.de (5.65v3.2/DEC-AXP) id AA06065; Mon, 26 Jan 1998 20:09:27 +0100 Received: by iff002; id AA20138; Mon, 26 Jan 1998 20:09:27 +0100 From: "J.Lin" Reply-To: J.Lin@fz-juelich.de Message-Id: <9801261909.AA20138@iff002> Subject: Force Field Parameters Needed. To: chemistry-request@www.ccl.net Date: Mon, 26 Jan 1998 20:09:26 +0100 (MET) In-Reply-To: <3.0.5.32.19980126080817.00544be0@mailserver3.nist.gov> from "Karl Irikura" at Jan 26, 98 08:08:17 am Return-Receipt-To: j.lin@fz-juelich.de Dear CCLers, Could anyone provide me the Force Field parameters for a double bond in an alkane chain (united atom)? Either AMBER, OPLS, CVFF, or CHARMM parameters are welcomed. -C---C===C---C- ATOM TYPE: C2 CX CX C2 What I need are following: 1) bond stretch parameter for C2-CX 2) angle bend parameter for C2-CX-CX 3) dihedral torsion parameters for C2-CX-CX-C2 and C2-C2-CX-CX Please also tell me the physical unit you use. Thank you very much in advance! Jung-hsin Lin -- -------------------------------------------------------------------------------- Jung-hsing Lin Forum Modellierung und Institut fuer Festkoerperforschung Forschungszentrum Juelich GmbH. D-52425 Juelich. Germany Phone (Office): +49-2461-61-2515; Fax: - 2983; email: j.lin@fz-juelich.de Phone/Fax (Home): +49-2461-54419; Addr: Muenchener Str. 5, D-52428 Juelich, Germany ------------------------------------------------------------------------------ >From armel@fluo.univ-lemans.fr Mon Jan 26 18:58 EST 1998 Received: from aviion.univ-lemans.fr for armel@fluo.univ-lemans.fr by www.ccl.net (8.8.3/950822.1) id SAA03194; Mon, 26 Jan 1998 18:58:29 -0500 (EST) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id AAA16068; Tue, 27 Jan 1998 00:58:34 GMT Received: from r1m103.cybercable.tm.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA16661; Tue, 27 Jan 1998 00:34:08 +0100 Message-Id: <3.0.1.32.19980127010136.007a4100@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr (Unverified) X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Tue, 27 Jan 1998 01:01:36 +0100 To: chemistry-request@www.ccl.net From: Armel Le Bail Subject: ARRED : Academic Research Rare Expert Directory In-Reply-To: <199801260135.RAA11101@zed.mag.com> Hi, If you don't find silly the concept of telling others that you are ready to work on selected collaborative projects concerning your expert field, then you may consider to add yourself to ARRED. This new 'Academic research Rare Expert Directory' is conceived for facilitating contacts between those seeking for an expert and the experts expecting such contacts. If the directory becomes a success, its current rudimentary interface will merit improvements. At the moment, the form is sufficient considering the very little number of 'experts' inside :-). http://www.cybercable.tm.fr/~cristal/welcome.html Thanks for considering your own addition, and feel free to make suggestions. Armel Le Bail - Universite du Maine - Laboratoire des Fluorures Avenue O. Messiaen - 72085 Le Mans cedex 9 - France From Dominik.Horinek@chemie.uni-regensburg.de Tue Jan 27 16:08:15 1998 Received: from rrzs2.rz.uni-regensburg.de for Dominik.Horinek@chemie.uni-regensburg.de by www.ccl.net (8.8.3/950822.1) id QAA08859; Tue, 27 Jan 1998 16:00:18 -0500 (EST) Received: from rchsg38.chemie.uni-regensburg.de (rchsg38.chemie.uni-regensburg.de [132.199.48.138]) by rrzs2.rz.uni-regensburg.de (8.8.8/8.8.8) with SMTP id WAA02580; Tue, 27 Jan 1998 22:00:16 +0100 (MET) Received: from rchsg38 by rchsg38.chemie.uni-regensburg.de via SMTP (940816.SGI.8.6.9/URRZ-Sub-1.5-irix5) (for ) id UAA05679; Tue, 27 Jan 1998 20:58:36 GMT Sender: hod01123@chemie.uni-regensburg.de Message-ID: <34CE4A7B.2781@chemie.uni-regensburg.de> Date: Tue, 27 Jan 1998 21:58:35 +0100 From: Dominik Horinek Organization: Universitaet Regensburg X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: G94: MP2 problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I have a problem with Gaussian94, Rev. D.4 on a Cray J90. The problem occurs during a single point MP2 calculation on a doublet state. A calculation on a system containing OClO and one Ne atom runs properly. However, the same calculation, but with two Ne atoms crashes. The error output is: . . . JobTyp=2 Pass 1: I= 1 to 18. PickT4: no shell combinations can fit! NKLS2p= 12 NKLS2= 12 MaxCom= 11 Error termination via Lnk1e in /usr/local/gaussian/bin/l906.exe. I already sent a message to help@gaussian.com, but I got no reply. In the CCl archive I found a similar posting. There the problem was 'solved' by using an older Gaussian version. Any help how to get my version running? Does it run with a newer version? Thanks for help, Dominik ------------------------------------------------------------------ Dominik Horinek Institut fuer physikalische und theoretische Chemie Universitaet Regensburg Universitaetsstr. 31, 93053 Regensburg, Deutschland email: Dominik.Horinek@chemie.uni-regensburg.de ------------------------------------------------------------------ From ramon@ce.ifisicam.unam.mx Tue Jan 27 12:11:27 1998 Received: from ce.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.8.3/950822.1) id LAA06217; Tue, 27 Jan 1998 11:14:09 -0500 (EST) Message-Id: <199801271614.LAA06217@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.4/16.2) id AA02199; Tue, 27 Jan 1998 10:10:50 -0600 From: Ramon Garduno Subject: ECEPP/2 ... To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Tue, 27 Jan 98 10:10:50 CST Mailer: Elm [revision: 70.85] Dear CCLers, This is a desperate call ..... It just happens that I am writing a paper where I am reporting ECEPP/3 energy calculations. However I am also in the need of comparing energies of the same compounds using ECEPP/2. I searched on my program library for ECEPP/2 source code, which I was sure I had. I found it, but damaged. Is there any one of you that can provide me access to the source code of ECEPP/2?. I have tried QCPE Web Page I could not find it. Another way out for me is to contact H. Scheraga¨s group for a copy, but I am sure that they have put it in the garbage dump since they must be working on ECEPP/4. Much obliged,... -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 Apdo. Postal 48-3 | (73)111611 & (73)175388 62251 Cuernavaca, Morelos | FAX: (5)6227775 & (73)291775 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ >From rvenable@deimos.cber.nih.gov Tue Jan 27 14:29 EST 1998 Received: from deimos.cber.nih.gov for rvenable@deimos.cber.nih.gov by www.ccl.net (8.8.3/950822.1) id OAA07954; Tue, 27 Jan 1998 14:29:25 -0500 (EST) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA036229289; Tue, 27 Jan 1998 14:28:09 -0500 Date: Tue, 27 Jan 1998 14:28:09 -0500 (EST) From: Rick Venable To: J.Lin@fz-juelich.de Cc: chemistry@www.ccl.net Subject: Re: CCL:Force Field Parameters Needed. In-Reply-To: <9801261909.AA20138@iff002> Message-Id: On Mon, 26 Jan 1998, J.Lin wrote: > Could anyone provide me the Force Field parameters > for a double bond in an alkane chain (united atom)? Either AMBER, > OPLS, CVFF, or CHARMM parameters are welcomed. > > -C---C===C---C- > ATOM TYPE: C2 CX CX C2 > > What I need are following: > > 1) bond stretch parameter for C2-CX > 2) angle bend parameter for C2-CX-CX > 3) dihedral torsion parameters for C2-CX-CX-C2 and C2-C2-CX-CX There are CHARMM parameters for an isolated -C=C- bond in Biophysical J. 73:2269-2279 (1997) -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://nmr1.cber.nih.gov/ \/ |=| see http://www.fda.gov ) http://www.erols.com/rvenable