From hebant@ext.jussieu.fr Thu Jan 4 03:45:25 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id DAA21679; Thu, 4 Jan 1996 03:30:28 -0500 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id JAA06736 for ; Thu, 4 Jan 1996 09:30:20 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Thu, 4 Jan 1996 09:30:17 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Jan 1996 09:32:34 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Pseudopotentials with DGauss I have used built in pseudopotential with DGauss (DZP basis) for caesium. It seems to me that results are not reliable. Am I right or not? Does anyone have some references about works with Dgauss and pseudopotentials? Thanks in advance ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From eldbjorg@chem.uit.no Thu Jan 4 05:30:26 1996 Received: from kvikk.uit.no for eldbjorg@chem.uit.no by www.ccl.net (8.6.10/950822.1) id FAA22686; Thu, 4 Jan 1996 05:28:21 -0500 Received: from trypsin.chem.uit.no (trypsin.Chem.Uit.No [129.242.24.101]) by kvikk.uit.no (8.7.3/8.7.1) with SMTP id LAA20282 for ; Thu, 4 Jan 1996 11:28:20 +0100 (MET) Received: by trypsin.chem.uit.no (911016.SGI/ABaa-2.0mini) id AA17523; Thu, 4 Jan 96 11:57:41 +0100 Date: Thu, 4 Jan 96 11:57:41 +0100 From: eldbjorg@chem.uit.no (Eldbjoerg S. Heimstad) Message-Id: <9601041057.AA17523@trypsin.chem.uit.no> To: chemistry@www.ccl.net Subject: CHARMm and CHARMM I have been using the MSI-version CHARMm and Harvard version CHARMM for simulations and see from the topology files (top_all22_prot.inp and AMINO(H).RTF) that there are some differences in atomic charges for the amino acids (I have not yet looked at the parameters). Is there any significant important differences in topology and parameters between these two versions? I have used MSI-topology and parameters files with a parallell version of (academic) CHARMM -could that cause any problems? Thanks in advance, ####################################################### # Eldbjoerg Sofie Heimstad # # Protein Crystallography Group # # University Of Tromsoe, IMR # # 9037 Tromsoe, NORWAY phone: +47-776-45706 # # +47-776-44737 # # fax : +47-776-44765 # # E-mail: eldbjorg@chem.uit.no # # URL: http://www.chem.uit.no/KJEMI/heimstad.html # ####################################################### From toukie@zui.unizh.ch Thu Jan 4 11:15:30 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id LAA25924; Thu, 4 Jan 1996 11:04:44 -0500 From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA19750; Thu, 4 Jan 96 17:04:35 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA76059; Thu, 4 Jan 1996 17:04:34 +0100 Message-Id: <9601041604.AA76059@rzurs3.unizh.ch> Subject: Definition required To: chemistry@www.ccl.net Date: Thu, 4 Jan 1996 17:04:34 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 279 Dear Colleagues; If such a thing exists, I would like to have a "simple", not-too-mathema- tical definition of "electric dipole transition moment". Can anyone help me out with this? Thanks in advance to all responders. Sincerely, S. Shapiro ZH toukie@zui.unizh.ch From Darren.Andrews@man.ac.uk Thu Jan 4 13:00:31 1996 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.6.10/950822.1) id MAA27062; Thu, 4 Jan 1996 12:47:14 -0500 Received: from [130.88.12.235] (actually femt03.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Thu, 4 Jan 1996 17:46:13 +0000 X-Sender: mbcdpa@nessie.mcc.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Jan 1996 17:48:06 +0000 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: Rotational Coherence Spectroscopy Does anyone have a program that will calculate the full quantum mechanical treatment of Rotational Coherence Spectroscopy as done by Felker and Zewail? Cheers, Darren Andrews. University of Manchester, Department of Chemistry, Oxford road, Manchester. M13 9PL. Darren.Andrews@man.ac.uk Tel: 0161 275 4699. Fax: 0161 275 4598. From hendrick@agouron.com Thu Jan 4 13:15:32 1996 Received: from agouron.com for hendrick@agouron.com by www.ccl.net (8.6.10/950822.1) id NAA27374; Thu, 4 Jan 1996 13:14:30 -0500 Received: from sawdoctor by agouron.com via ESMTP (950911.SGI.8.6.12.PATCH825/930901.SGI) for <@agouron.com:chemistry@www.ccl.net> id KAA03028; Thu, 4 Jan 1996 10:14:18 -0800 Received: from humbert.agouron.com by sawdoctor via SMTP (950215.SGI.8.6.10/930416.SGI) for id KAA23727; Thu, 4 Jan 1996 10:19:12 -0800 Message-ID: Date: 4 Jan 1996 10:12:32 -0800 From: "Tom Hendrickson" Subject: european com networks To: "a a" X-Mailer: Mail*Link SMTP-QM 3.0.2 Greetings all; a friend of mine will be travelling extensively around europe this year. he wants to maintain an internet E-mail link. he is a freelance agent and therefore has no corporate, academic, or governmental account to check into >from a dialup. does anyone know what he needs to do to get himself connected to something like the european version of America-on-Line? Thank you for your help and attention. Tom Hendrickson From momot@iris5.chem.Arizona.EDU Thu Jan 4 17:00:35 1996 Received: from Arizona.EDU for momot@iris5.chem.Arizona.EDU by www.ccl.net (8.6.10/950822.1) id QAA00531; Thu, 4 Jan 1996 16:50:50 -0500 Received: from iris5.chem.Arizona.EDU by Arizona.EDU (PMDF V5.0-5 #2381) id <01HZM73RA4PC9BXSVB@Arizona.EDU> for chemistry@www.ccl.net; Thu, 04 Jan 1996 14:50:40 -0700 (MST) Received: by iris5.chem.Arizona.EDU (920330.SGI/911001.SGI) for @maggie.telcom.Arizona.EDU:chemistry@www.ccl.net id AA25993; Thu, 04 Jan 1996 15:06:17 -0700 Date: Thu, 04 Jan 1996 15:01:33 -0700 (MST) From: Konstantin Momot Subject: structure file format Sender: Konstantin Momot To: chemistry@www.ccl.net Reply-to: Konstantin Momot Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, does anyone know what format is this file in: 1__Structure(B=40,C=40): No.3 of 18__E =50.00 kJ/mol 1 26FE 0.000000 0.000000 0.000000 2.60 0.20 2 7N -1.933235 0.000000 0.000000 2.30 1.00 3 7N 0.000272 -1.942033 0.000000 2.30 1.00 4 7N 1.937365 0.000001 -0.000015 2.30 1.00 ... etc., all remaining lines are similar. I would like to convert it (with Babel?) to something readable with Macromodel, or Spartan, or even Cerius or Sybil. Thanks in advance, Konstantin Momot From owner-chemistry@ccl.net Thu Jan 4 19:45:37 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id TAA01367; Thu, 4 Jan 1996 19:41:58 -0500 Received: from seagoon.newcastle.edu.au for tony@schroeder.newcastle.edu.au by bedrock.ccl.net (8.7.1/950822.1) id TAA12043; Thu, 4 Jan 1996 19:39:17 -0500 (EST) Received: from schroeder.newcastle.edu.au (schroeder.newcastle.edu.au [134.148.36.6]) by seagoon.newcastle.edu.au (8.7.1/8.7.1) with SMTP id LAA04324 for ; Fri, 5 Jan 1996 11:39:02 +1100 (EST) Received: from linus.newcastle.edu.au by schroeder.newcastle.edu.au (AIX 3.2/UCB 5.64/4.03) id AA18547; Fri, 5 Jan 1996 11:37:46 GMT Received: by linus.newcastle.edu.au; (5.65/1.1.8.2/04Jan96-1124AM) id AA01696; Fri, 5 Jan 1996 11:43:07 +1100 Date: Fri, 5 Jan 1996 11:43:07 +1100 (EST) From: Tony Dyson X-Sender: tony@linus.newcastle.edu.au To: Computational Chemistry List Subject: CCL: xmol for MS-Windows? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I'm looking for a MS-Windows program that has the functionality of xmol - specifically, the ability to animate multi-step cartesian trajectories. Has anybody come across such a thing? It need not be free. Tony ================================================================ Mr. Anthony J. Dyson tony@schroeder.newcastle.edu.au Dept. of Physics phone: +61 49 21 5425 University of Newcastle fax: +61 49 21 6907 Callaghan, Australia, 2308 ================================================================ From owner-chemistry@ccl.net Thu Jan 4 21:00:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id UAA02197; Thu, 4 Jan 1996 20:57:35 -0500 Received: from camsci.com for jsb2@camsci.com by bedrock.ccl.net (8.7.1/950822.1) id UAA12655; Thu, 4 Jan 1996 20:57:32 -0500 (EST) From: Date: Thu, 4 Jan 96 20:57:33 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA22534; Thu, 4 Jan 96 20:57:33 EST Message-Id: <9601050157.AA22534@camsci.com> To: chemistry@ccl.net, tony@schroeder.newcastle.edu.au Subject: Re: CCL:xmol for MS-Windows? >I'm looking for a MS-Windows program that has the functionality of xmol - >specifically, the ability to animate multi-step cartesian trajectories. >Has anybody come across such a thing? It need not be free. CS Chem3D Pro will do this. If you already have the trajectory files in an appropriate format, the freely-available CS Chem3D Net would be able to produce onscreen animations. To modify the animations or create your own, you would need the Pro versions. Information about both versions is available at http://www.camsoft.com Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From pwalters@portal.vpharm.com Thu Jan 4 21:04:10 1996 Received: from portal.vpharm.com for pwalters@portal.vpharm.com by www.ccl.net (8.6.10/950822.1) id UAA01949; Thu, 4 Jan 1996 20:48:29 -0500 Received: from dialup3.vpharm.com by portal.vpharm.com (AIX 3.2/UCB 5.64/4.03) id AA12733; Thu, 4 Jan 1996 20:31:12 -0500 Message-Id: <30EC8389.3969@vpharm.com> Date: Thu, 04 Jan 1996 20:48:57 -0500 From: Pat Walters Reply-To: pwalters@portal.vpharm.com Organization: Vertex Pharmaceuticals X-Mailer: Mozilla 2.0b3 (Macintosh; I; 68K) Mime-Version: 1.0 To: Konstantin Momot Cc: chemistry@www.ccl.net Subject: Re: CCL:structure file format References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Konstantin Momot wrote: > > Dear netters, > > does anyone know what format is this file in: Hi Konstantin, I've never seen this file format (and I've seen alot of them), but send me a complete file and I'll add the format to Babel. Also if you find out what it is called let me know. It's going to look funny calling it the "mystery format". I hope you're alot warmer than I am. 14" of snow yesterday. Have fun, Pat ------------------------------------------------------------------ W. Patrick Walters, Ph.D. Scientist, Computational Chemistry and Molecular Modeling Vertex Pharmaceuticals, Inc., 40 Allston St., Cambridge, MA 02139 Voice: (617)576-3111 FAX: (617)576-2109 From owner-chemistry@ccl.net Thu Jan 4 21:30:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA03177; Thu, 4 Jan 1996 21:18:48 -0500 Received: from chem.duke.edu for taisung@chem.duke.edu by bedrock.ccl.net (8.7.1/950822.1) id VAA13035; Thu, 4 Jan 1996 21:18:45 -0500 (EST) Received: from debye.chem.duke.edu (debye.chem.duke.edu [152.3.169.112]) by chem.duke.edu (8.7.1/Duke-1.1) with ESMTP id VAA12416; Thu, 4 Jan 1996 21:18:37 -0500 (EST) Received: (taisung@localhost) by debye.chem.duke.edu (8.7.1/Duke-1.1) id VAA09955; Thu, 4 Jan 1996 21:18:27 -0500 (EST) Date: Thu, 4 Jan 1996 21:18:25 -0500 (EST) From: Taisung Lee To: chemistry@ccl.net Subject: Good Fortran Compiler for computational science on PC? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Computational Chemists: This is a computer-related question but also a little computational science-related. We are developing some quantum calculation codes. According to our test, the performance of Intel Pentium-100 is around 1/2-1/5 of an IBM/RS6000 3CT (the same CPU as 590). And, surely, Pentium is much much cheaper. According the last issue of Byte magzine, the PentiumPro-200 (P6), with SPECint92=~360, SPECFp92=~260), is as fast as IBM/RS6000 3CT. But the problem comes, we don't any good Fortran90 compiler. We just tried Microsoft Fortran PowerStation 4.0. It has very nice developer interface and is quite easy to use. However, it only compiles small test programs; for big 'real' programs, we just got a lot of ridiculous errors. Afer two weeks work, we returned it. So, we want to know is there any computation chemist using PC as a calculational power and can anyone suggest a good Fortran 90 compiler? If there is any good Fortran90 compiler, it seems to us that PC can be a much cheaper choice for scientists. Thanks in advance. Taisung Lee From owner-chemistry@ccl.net Thu Jan 4 22:15:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA04023; Thu, 4 Jan 1996 22:09:40 -0500 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by bedrock.ccl.net (8.7.1/950822.1) id WAA13331; Thu, 4 Jan 1996 22:09:36 -0500 (EST) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailhub.cc.columbia.edu (8.7.3/8.7.3) with SMTP id WAA23671; Thu, 4 Jan 1996 22:09:28 -0500 (EST) Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for @mailhub.cc.columbia.edu:taisung@chem.duke.edu id AA16229; Thu, 4 Jan 96 22:09:27 -0500 Date: Thu, 4 Jan 96 22:09:27 -0500 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9601050309.AA16229@still3.chem.columbia.edu> To: chemistry@ccl.net, Taisung Lee Subject: Re: CCL:Good Fortran Compiler for computational science on PC? Lahey is widely regarded as the best Fortran compiler for Pentium platforms. They also have a Fortran 90. Few people find that actual performance on real-world codes parallels any "standard" benchmarks, such as specfp92. We'll all be interested in hearing comparative benchmarks for your quantum code on Pentium and IBM RISC. -P. * It's not the road, not the journey, it's the shock absorbers. (H.T.Deane)* *** Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ., *** *** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** *** MacroModel home page: www.cc.columbia.edu/cu/chemistry/mmod/mmod.html***