From chemistry-request@server.ccl.net Thu Aug 16 08:20:29 2001 Received: from mail.iitk.ac.in ([203.200.95.130]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GCKQv29166 for ; Thu, 16 Aug 2001 08:20:28 -0400 Received: from qasid.cc.iitk.ac.in (qasid.cc.iitk.ac.in [172.31.1.16]) by mail.iitk.ac.in (8.9.3+Sun/8.9.3) with ESMTP id RAA07006 for ; Thu, 16 Aug 2001 17:49:21 +0530 (IST) Received: from chinmoy.h1.iitk.ac.in ([172.31.76.193]) by qasid.cc.iitk.ac.in (8.9.2/8.9.2) with ESMTP id RAA01641 for ; Thu, 16 Aug 2001 17:37:24 +0530 (IST) Message-Id: <200108161207.RAA01641@qasid.cc.iitk.ac.in> Subject: Lannard jones parameters for Molybdenum.. From: Chinmoy Ranjan To: CHEMISTRY@ccl.net Content-Type: text/plain X-Mailer: Evolution (0.9 - Preview Release) Date: 16 Aug 2001 17:43:06 -0400 Mime-Version: 1.0 Dear cclers, Does any one have data for "lennard jones" parameters for well corresponding to the following interactions.. Mo--H Mo--O Mo--S Mo is for molybdenum. Any kind of help would be sincerely appreciated.. yours faithfully, Chinmoy Ranjan IIT KANPUR. INDIA From chemistry-request@server.ccl.net Thu Aug 16 01:02:00 2001 Received: from hotmail.com ([64.4.37.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7G520v09237 for ; Thu, 16 Aug 2001 01:02:00 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 15 Aug 2001 22:01:54 -0700 Received: from 133.11.92.210 by pv2fd.pav2.hotmail.msn.com with HTTP; Thu, 16 Aug 2001 05:01:54 GMT X-Originating-IP: [133.11.92.210] From: "tianxiao young" To: CHEMISTRY@ccl.net Subject: ab initio MD code Date: Thu, 16 Aug 2001 05:01:54 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 16 Aug 2001 05:01:54.0762 (UTC) FILETIME=[91A052A0:01C12610] Dear CCLers, Do you know any released first principle molecular dynamical calculation code? Many thanks in advance. Tianxiao Yang _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com/intl.asp From chemistry-request@server.ccl.net Thu Aug 16 06:42:37 2001 Received: from mail.etang.com ([202.101.42.207]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GAgav27480 for ; Thu, 16 Aug 2001 06:42:37 -0400 Received: from lizhenhua (unknown [202.108.240.3]) by mail.etang.com (Postfix) with ESMTP id 0F8191C996ADB for ; Thu, 16 Aug 2001 18:48:05 +0800 (CST) Message-ID: <008b01c12640$0f0fca20$c40b140a@lizhenhua> From: "Zhenhua Li" To: "CCL" Subject: Summery: g98 error on linux Date: Thu, 16 Aug 2001 18:41:50 +0800 Organization: Chem. Dept. Fudan Univ. Shanghai, China MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2479.0006 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2479.0006 Sorry, I forgot to mention Dr. Aeint de Boer in my previous summary. Here are his suggestions: You want to do something like: # Set shared object library path setenv g98root /u/local/apps/gaussian98.A.9 setenv LD_LIBRARY_PATH $g98root/g98 to enable Linux to find the g98 shared object library, util.so. If you are running in parallel, you need to do this on the parallel nodes also. OOPS. My mistake. I see (using the nm command) that util.so references fstat, but does not define it. fstat is probably defined in one of the several variations of libc.a. You could try setting either LD_LIBRARY_PATH or LIBPATH to either /lib or /usr/lib. Actually, I would set both variables to both directories. If that should work, then you can figure out which is/are needed. If that doesn't work, I'm running short of ideas. Gaussian, Inc. uses the Portland Group compilers for Gaussian 98. If you have the Portland Group compilers, you could try compiling a short program that uses I/O and try to figure out where fstat is resolved. I believe that fstat will be used by most any program that uses I/O. From chemistry-request@server.ccl.net Thu Aug 16 06:33:51 2001 Received: from mail.etang.com ([202.101.42.207]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GAXov27428 for ; Thu, 16 Aug 2001 06:33:50 -0400 Received: from lizhenhua (unknown [202.108.240.3]) by mail.etang.com (Postfix) with ESMTP id BB8771C996B6B for ; Thu, 16 Aug 2001 18:39:45 +0800 (CST) Message-ID: <003c01c1263e$e5767ca0$c40b140a@lizhenhua> From: "Zhenhua Li" To: "CCL" References: <006e01c123f3$eace53a0$c40b140a@lizhenhua> Subject: Summery: g98 error on linux Date: Thu, 16 Aug 2001 18:33:30 +0800 Organization: Chem. Dept. Fudan Univ. Shanghai, China MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2479.0006 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2479.0006 Hi, Dear Listers, Several days ago, I posted a qustion about g98 on Redhat 7.1: > I compile g98 on Redhat 7.1 with pgf77 version 3.1 and get following warnings: util.so: the use of `tmpnam' is dangerous, better use `mkstemp' /home/scratch/test/pgi/linux86/lib/libpgftnrtl.a(cnfg.o): In function `__fio_scratch_name': cnfg.o(.text+0x33): the use of `tempnam' is dangerous, better use `mkstemp'. The compilation finished anyway, but when I ran g98, following error appeared: g98: error while loading shared libraries: /home/scratch/test/g98/util.so: undefined symbol: fstat Nothing appeared in output file at all. > I received several warm replies from Dr. Doug Fox, Dr. Darko Babic, Prof. Brian Duke. My problems are solved following Dr. Darko Babic's suggestions by replacing the old version of optimized blas library (1.2) with the latest 1.3e. G98 can run after the first complaining about obsolete function "tmpnam" is resovled. Upgrading the pgf77 compiler with the latest version 3.2-4 can resolve the second complaining about obsolete function "tempnam". But upgrading compiler only can't solve the problem. I don't know if there will be any error without upgrading the compiler (leaving only the second complaining). Zhenhua Here are replies from Dr. Doug Fox and Dr. Darko Babic: > From Dr. Darko Babic: Doug Fox is right, but it turned out (in my case) that the report- ed problem was related to something else. It mighth be the linker bug which (perhaps) did not link fstat correctly after having a 'problem' with obsolete functions (tmpname and tempnam, or so something). Anyway, 1) check your installation (compilation) log file if there are some warnings on using some obsolete functions. If you have not compilation log, reinstall with saving output (in csh: bsd/bldg98 >& bldg98.log &, or in bash: bsd/bldg98 >bldg98.log 2>&1 &) and then check the log-file. 2) if you find such warnings in the log-file, you might have the same problem as me, go to step 3. If not, sorry, I cannot help you. 3) check whether you use optimized blas libraries and blas-f2c. One source of problems is blas-f2c. The easiest way (but maybe not the best in general) is not to use optimized blas. 4) if you're using PGI compiler with pgf77 version 3.1-3 (check it by issuing pgf77 -V), you might have another call to obsolete function > from PGI libraries. Upgrade the compiler, if you can. If you can't, the easiest remedy is to copy the G98 files from the installation done under RedHat6.2. In that case, the SMP jobs might occasionally die, and if so, contact me again. > From Dr. Doug Fox: fstat is a standard system utility and should be resolved out of runtime libraries provided with RedHat. This error suggests RedHat has either a) made very substantial changes to the structure of these libraries or b) you omitted some of the runtime library packages when you installed Linux. This lives in libc on my 6.2 machine so check to see if you have an older version of libc you can install. From chemistry-request@server.ccl.net Thu Aug 16 02:41:31 2001 Received: from lancelot.imb-jena.de ([192.124.248.76]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7G6fUv09886 for ; Thu, 16 Aug 2001 02:41:31 -0400 Received: (from pineda@localhost) by lancelot.imb-jena.de (SGI-8.9.3/8.8.8) id IAA88812; Thu, 16 Aug 2001 08:41:29 +0200 (CEST) From: pineda@imb-jena.de (Felipe Pineda) Message-Id: <10108160841.ZM74179@lancelot.imb-jena.de> Date: Thu, 16 Aug 2001 08:41:29 +0000 In-Reply-To: Robert.Guenther@ch.tum.de "CCL:Superimpose/Superposition cyclic peptides" (Aug 15, 7:53pm) References: <200108151753.TAA99443@xaver.org.chemie.tu-muenchen.de> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Robert.Guenther@ch.tum.de, chemistry@ccl.net Subject: Re: CCL:Superimpose/Superposition cyclic peptides Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Robert, i think commercial s/w packages like insightII or sybyl, you might have access to, would do that. in the worst case, by picking the atom pairs you would like to superimpose on each other. then, you can edit the script for repeated use or for modifications. i'm sure free academic modeling s/w like vmd, moilview and all the others would do that, as well. maybe some scripting could be necessary. for such kind of superpositions we use to take home made pieces of fortran code. hope it helps best regards felipe -- ********************************************************************** * Felipe Pineda,PhD * * Institut fuer Molekulare Biotechnologie * * AG Theoretische Biophysik * * Beutenbergstrasse 11, Jena Vox: +49-3641-65-6491 * * Postfach 100 813, D-07708 Jena, Germany Fax: -6495 * * web: www.imb-jena.de/~pineda * ********************************************************************** ********************************************************************** * DISCLAIMER: Unless indicated otherwise, everything in this note is * * my personal opinion, not an official statement of my employer * ********************************************************************** From chemistry-request@server.ccl.net Thu Aug 16 04:20:54 2001 Received: from mserv3.dl.ac.uk (IDENT:root@[148.79.80.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7G8Krv11866 for ; Thu, 16 Aug 2001 04:20:54 -0400 Received: from dl.ac.uk (tca8.dl.ac.uk [193.62.112.106]) by mserv3.dl.ac.uk (8.11.4/8.11.4/[ref postmaster@dl.ac.uk]) with ESMTP id f7G8KmZ25289; Thu, 16 Aug 2001 09:20:49 +0100 Sender: H.J.J.VanDam@dl.ac.uk Message-ID: <3B7B7FFF.6EB48190@dl.ac.uk> Date: Thu, 16 Aug 2001 09:10:39 +0100 From: "Van Dam, HJJ (Huub)" Organization: CCLRC Daresbury Laboratory X-Mailer: Mozilla 4.7 [en] (X11; I; OSF1 V5.0 alpha) X-Accept-Language: en MIME-Version: 1.0 To: telkuni@venus.dti.ne.jp CC: CHEMISTRY@ccl.net Subject: True Parameter of VWN Functional of Gaussian98W Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The problem discussed here is typical for some issues related to DFT calculations: How do you know what a program actually calculates when you ask for a certain functional (e.g. B3LYP). This problem can be tackled by collecting highly accurate reference data, complete mathematical definitions of the functionals, and finally actual implementations of functionals. We have now a collection of functionals and associated data available online at http://www.dl.ac.uk/DFTlib With respect to the B3LYP question we agree with Christoph van Wuellen that the Gaussian implementation is the right one because they 'invented' it. An implementation and associated reference data of the functional equivalent to the one in Gaussian is given on our website. The reference to Stephens et al. (1994) is the original reference to B3LYP, the confusion around the VWN part was later clearified by Hertwig and Koch (1997). The findings of Hertwig and Koch are reflected in the Gaussian online technical documentation (Frisch et al., 1998). Huub van Dam. > 1.) Gaussian VWN functional uses the parameters given in *table* 3 of > the VWN paper. These parameters approximate the RPA results, not the > Monte-Carlo results! These parameters are used for the closed-shell and > completely spin-polarized (only alpha spin electrons) cases. > > 2.) Gaussian VWN does not use the RPA spin stiffness parameters to inter- > polate between these two cases, but uses the interpolation valid for the > exchange energy of a uniform electron gas. (I do not know what happened that > they chose this option). > > With the TZ basis sets of Ahlrichs and Schafer you should get the following > energies > > Atom: He(ground state) He(1s2s Triplet) N Atom(Quartet) > > HF -2.85989543 -1.79100228 -54.40232895 > LDA3 -2.86994363 -1.77391426 -54.26495985 > LDA5 -2.83256107 -1.73613023 -54.13356852 > BLYP -2.90460692 -1.79477978 -54.58993091 > B3LYP -2.91302754 -1.80220154 -54.60420134 > > Things to note: > (1) open shell calculations done spin-unrestricted. Hartree-Fock results > given for comparison (if they do not agree, something is wrong with > the basis set). > (2) The three examples cover the three cases (spin-unpolarized, completely > spin-polarized, partially spin-polarized) mentioned above (the inter- > polation problem only shows up for the N atom). > (3) LDA3 = the LDA functional implemented in Gaussian > LDA5 = the LDA functional used by the rest of us (i.e. SVWN5 in G98) > (4) B3LYP contains LDA3 (I guess this is the right choice, since B3LYP was > 'invented' by the Gaussian developers). > (5) I implemented these functionals in my own program and got the same > results, the only way to *really* know what is implemented in G98. > (6) I suggest that my numbers are checked by others, so that our community > knowns which functional is which. Please use highly accurate numerical > grids. If the reference numbers should be obtained with another basis > set, please make a suggestion. -- ======================================================================== Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ======================================================================== From chemistry-request@server.ccl.net Thu Aug 16 10:34:14 2001 Received: from mail-c.bcc.ac.uk ([144.82.100.23]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GEYEv31630 for ; Thu, 16 Aug 2001 10:34:14 -0400 Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (Mailer); Thu, 16 Aug 2001 15:32:40 +0100 From: uccatvm Message-Id: <14356.200108161434@socrates-a.ucl.ac.uk> Subject: Re: CCL:ab initio MD code To: chemistry@ccl.net (CCL) Date: Thu, 16 Aug 2001 15:34:12 +0100 (BST) In-Reply-To: from "tianxiao young" at Aug 16, 2001 05:01:54 AM X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Tianxiao, > Do you know any released first principle molecular dynamical calculation > code? Many thanks in advance. Have a look at NWChem (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html). NWChem allows "Quantum molecular dynamics simulation by using any of the quantum mechanical methods capable of returning gradients". Tanja -- ===================================================================== Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik@ucl.ac.uk London WC1H 0AJ, UK home: tanja@netcomuk.co.uk http://www.chem.ucl.ac.uk/people/vanmourik/index.html ===================================================================== From chemistry-request@server.ccl.net Thu Aug 16 10:36:35 2001 Received: from chinon.cnrs-orleans.fr ([163.9.6.107]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GEaYv31679 for ; Thu, 16 Aug 2001 10:36:34 -0400 Received: (from hinsen@localhost) by chinon.cnrs-orleans.fr (8.11.2/8.11.2) id f7GEaCN16753; Thu, 16 Aug 2001 16:36:12 +0200 Date: Thu, 16 Aug 2001 16:36:12 +0200 Message-Id: <200108161436.f7GEaCN16753@chinon.cnrs-orleans.fr> X-Authentication-Warning: chinon.cnrs-orleans.fr: hinsen set sender to hinsen@cnrs-orleans.fr using -f From: Konrad Hinsen To: Keith.Refson@earth.ox.ac.uk CC: chemistry@ccl.net In-reply-to: <15226.34400.843223.871821@gargle.gargle.HOWL> (message from Keith Refson on Wed, 15 Aug 2001 15:25:36 +0100) Subject: Re: CCL:Potential parameter fitting References: <15226.34400.843223.871821@gargle.gargle.HOWL> > Does anyone there know of any software which is able to do this in a > reasonably flexible manner? I'm hoping for something simpler and more > flexible than the old "roll your own energy and derivative routine" > for plugging into a general least-squares fit program. I'm sure this > wheel must have been invented many times.... You could try the least-squares module in Scientific Python, available > from http://dirac.cnrs-orleans.fr/programs/scientific.html. It is a general non-linear least-squares routine using the Levenberg-Marquardt algorithm, but also automatic derivatives. You still have to write the energy function yourself, but not the derivatives. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Aug 16 09:45:01 2001 Received: from nenuphar.saclay.cea.fr ([132.166.192.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GDj1v30817 for ; Thu, 16 Aug 2001 09:45:01 -0400 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id PAA13237 for ; Thu, 16 Aug 2001 15:45:00 +0200 (MET DST) Received: from petunia.bruyeres.cea.fr (petunia.bruyeres.cea.fr [132.165.64.1]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.2.D20+Y2K) with ESMTP id PAA22493 for ; Thu, 16 Aug 2001 15:44:59 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by petunia.bruyeres.cea.fr (8.9.3+Sun/jtpda-5.3.2) with ESMTP id PAA27954 for ; Thu, 16 Aug 2001 15:44:58 +0200 (MET DST) Received: by styx.bruyeres.cea.fr; id PAA06086; Thu, 16 Aug 2001 15:44:58 +0200 (MET DST) Message-Id: <200108161344.PAA06086@styx.bruyeres.cea.fr> Sender: moreauy@ripault.cea.fr Date: Thu, 16 Aug 2001 15:39:45 +0200 From: Yohann MOREAU X-Mailer: Mozilla 4.72 [fr] (X11; U; Linux 2.2.14-5.0 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: MM3 parameters Tinker vs Hyperchem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, Using MM3 with Tinker, I'd like to study the complex formation energies between calix[n]arenes and various guest molecules in an attempt to correlate them with quartz microbalance sensor effect. I have first tried to reproduce results found in Mikrochim. Acta 119, 55-62 (1995) obtained using Hyperchem 3.0 MM3 but MM3 complex formation energies I obtained with Tinker do not agree at all with those reported by the authors using Hyperchem. I've tried two different types of atoms to describe aromatic carbons : type 2 ( sp2 carbon) and 50 (sp2 aromatic carbon) those two types give approximatively the same complex formation energies as the non bonding parameters are the same thus, I'd like to know if MM3 non bonding parameters for hyperchems are the same as the ones inplemented in Tinker. Thank you Yohann Moreau From chemistry-request@server.ccl.net Thu Aug 16 11:30:35 2001 Received: from sas.asc.hpc.mil ([129.48.244.126]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GFUZv00328 for ; Thu, 16 Aug 2001 11:30:35 -0400 Received: from asc.hpc.mil (wk32.asc.hpc.mil [129.48.245.32]) by sas.asc.hpc.mil (8.11.5/8.11.5) with ESMTP id f7GFUYu462836 for ; Thu, 16 Aug 2001 11:30:34 -0400 (EDT) Sender: duanx@asc.hpc.mil Message-ID: <3B7BE70C.2EC273E7@asc.hpc.mil> Date: Thu, 16 Aug 2001 11:30:21 -0400 From: XIAOFENG FRANK DUAN Organization: CSC X-Mailer: Mozilla 4.76 [en] (X11; U; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: vibrational modes of symmetric linear anion Content-Type: multipart/alternative; boundary="------------BE22C3BEB0172284341C83C2" --------------BE22C3BEB0172284341C83C2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers: One of my colleaque raised following problem: For a five-atom centrosymmetric linear molecule (D.infinte.h symmetry) in its neutral form (closed shell), 4 Sigma and 3 Pi vibrational modes could be obtained with G98 with no difficulties. For the -1 anion of the molecule ( has the same symmetry, but open shell), supposedly it should have same vibrational modes. However, with G98 (also Jaguar) the symmetries of some vibrational modes cannot be determined, and there are no degenerate frequencies for Pi modes. With GAMESS, if the D4h symmetry is used, the symmetries of the modes can be determined correctly but it results in a few imaginary frequencies. We'd like to hear opions and solutions about the problem from your! Thanks! Frank -- Xiaofeng Frank Duan, Ph.D | Phone: 937-904-8307 ASC MSRC | Email: duanx@asc.hpc.mil 2435 5th St., ASC/HP Bldg. 676 | URL: http://www.asc.hpc.mil Wright-Patterson AFB, OH 45433 | --------------BE22C3BEB0172284341C83C2 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit  
Dear CCLers:

One of my colleaque raised following problem:
For a five-atom centrosymmetric linear molecule (D.infinte.h symmetry) in its neutral form (closed shell), 4 Sigma and 3 Pi vibrational modes could be obtained with G98 with no difficulties. For the -1 anion of the molecule ( has the same symmetry, but open shell),  supposedly it should have same vibrational modes. However, with G98 (also Jaguar) the symmetries of some vibrational  modes cannot be determined, and there are no degenerate frequencies for Pi modes. With GAMESS, if the D4h symmetry  is used, the symmetries of the modes can be determined correctly but it results in a few imaginary frequencies.
We'd like to hear opions and solutions about the problem from your!

Thanks!

Frank 

-- 
 Xiaofeng Frank Duan, Ph.D         |  Phone: 937-904-8307
 ASC MSRC                          |  Email: duanx@asc.hpc.mil   
 2435 5th St., ASC/HP Bldg. 676    |  URL:   http://www.asc.hpc.mil
 Wright-Patterson AFB, OH 45433    |
 

  --------------BE22C3BEB0172284341C83C2-- From chemistry-request@server.ccl.net Thu Aug 16 10:00:23 2001 Received: from femail32.sdc1.sfba.home.com ([24.254.60.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GE0Nv31030 for ; Thu, 16 Aug 2001 10:00:23 -0400 Received: from C1353359A ([65.4.172.51]) by femail32.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010816140017.HXXS1756.femail32.sdc1.sfba.home.com@C1353359A> for ; Thu, 16 Aug 2001 07:00:17 -0700 Message-ID: <000e01c1265b$d1b5b330$33ac0441@sttln1.wa.home.com> Reply-To: "Mark A. Thompson" From: "Mark A. Thompson" To: Subject: Gaussian Cube file format Date: Thu, 16 Aug 2001 07:00:34 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000B_01C12621.25225DB0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 This is a multi-part message in MIME format. ------=_NextPart_000_000B_01C12621.25225DB0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I'd like to obtain the specifications for the format of Gaussian cube = files. =20 I don't own a copy of the program nor do I have easy access to the = technical manuals. Can anyone point me in the right direction? Thanks in advance, Mark Thompson ------=_NextPart_000_000B_01C12621.25225DB0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

I'd like to obtain the = specifications for=20 the format of Gaussian cube files. 
I don't own a copy of the = program nor do=20 I have easy access to the technical manuals.
Can anyone point me in the = right=20 direction?
 
Thanks in = advance,
Mark Thompson
 

 
------=_NextPart_000_000B_01C12621.25225DB0-- From chemistry-request@server.ccl.net Thu Aug 16 11:36:44 2001 Received: from maverick.arl.army.mil ([128.63.58.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7GFaiv00494 for ; Thu, 16 Aug 2001 11:36:44 -0400 Subject: GRID Conference URL To: CHEMISTRY@ccl.net From: "Mark Zottola - Contractor" Date: Thu, 16 Aug 2001 11:35:43 -0400 Message-ID: X-MIMETrack: Serialize by Router on Maverick/arl(Release 5.0.8 |June 18, 2001) at 08/16/2001 11:35:44 AM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii Dear List members, The Computational Chemistry GRID conference was advertised on this list Tuesday. Unfortunately, the link to the information on the conference and to the registration pages somehow broke. If you are interested in attending or submitting a poster/paper to this conference, the following URL will work : http://www.sura.org/events/2001/compchem/chemistry.html The organizers regret any inconvenience the broken link may have caused. ************************************************ Dr. Mark A. Zottola PET Director of Computational Chemistry and Materials Army Research Laboratory MSRC 1201 Technology Drive Suite 206 Aberdeen MD 21001 VOICE: 410 278 7250 FAX: 410 297 9521