From chemistry-request@www.ccl.net Tue Nov 17 16:49:09 1998 Received: from snake.npac.syr.edu (snake.npac.syr.edu [128.230.162.60]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA00178 Tue, 17 Nov 1998 16:49:08 -0500 (EST) Received: from localhost (bernhold@localhost) by snake.npac.syr.edu (950413.SGI.8.6.12/8.6.6) with SMTP id QAA01868; Tue, 17 Nov 1998 16:48:56 -0500 Message-Id: <199811172148.QAA01868@snake.npac.syr.edu> X-Authentication-Warning: snake.npac.syr.edu: Host localhost didn't use HELO protocol Reply-to: bernhold@npac.syr.edu To: MARYJO@neu.edu cc: CHEMISTRY@www.ccl.net cc: bernhold@npac.syr.edu Subject: Re: CCL:CHARMm questions In-reply-to: <01J4AA22XNYE9KQU56@neu.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-ID: <1865.911339335.1@snake.npac.syr.edu> Date: Tue, 17 Nov 1998 16:48:55 -0500 From: "David E. Bernholdt" On Tue, 17 Nov 1998 15:39:50 -0500 (EST) MARYJO@neu.edu wrote: > 1) Is there a listserv for CHARMm users? The charmm-bbs list is hosted by CSIR (Chemistry Software and Information Resources, http://www.csir.org). To subscribe send email to 'majordomo@csir.org' with the line: subscribe charmm-bbs in the body. -- David E. Bernholdt | Email: bernhold@npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.npac.syr.edu From chemistry-request@www.ccl.net Wed Nov 18 02:07:41 1998 Received: from eagle.webpros.com (eagle.professionals.com [206.127.192.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA04798 Wed, 18 Nov 1998 02:07:40 -0500 (EST) Received: from phdd.com (ppp-1-74.professionals.com [206.127.193.74]) by eagle.webpros.com (8.8.7/8.6.10) with ESMTP id XAA11617; Tue, 17 Nov 1998 23:05:01 -0800 (PST) Message-ID: <36533786.558F0B69@phdd.com> Date: Wed, 18 Nov 1998 13:09:26 -0800 From: Nancy Hey X-Mailer: Mozilla 4.06 [en] (Win98; I) MIME-Version: 1.0 To: chemistry@www.ccl.net, sales@phdd.com Subject: PhDD new release of ChemDescrip & LibAnalysis Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit PhDD, Inc. ( Pharmaceutical Design & Database ) is pleased to announce the release of ChemDescrip & LibAnalysis Calculation of molecular descriptors, such as number of rings and aromatic rings, rotational bonds, molecular weight, hydrogen bond donor, hydrogen bond acceptor and cLogP (cLogP is not available in the current version ) etc.. it is an extract of ChemServer functions. It is designed to run in batch to process thousands of structures without human intervention. LibAnalysis is an easy to use graphical tool to display the result from ChemDescrip. It displays the profile distribution of the number of rings, HBA, HBD, Rotational bonds, cLogP and Molecular weight. The demo version is free to download at http://www.phdd.com by clicking “free download” link. Features of ChemDescrip: ChemDescrip is an easy to use library design and analysis tools. ChemDescrip does batch calculations for the number of rings, number of aromatic rings, number of hydrogen bond donors, number of hydrogen bond acceptors, number of rotational bonds and cLogP (needs separate license ). These descriptors are the key measurement of a library quality. It is compatible with MDL screen and other products. ChemDescrip and LibAnalysis works in Windows 95, Windows 98 and Windows NT, Mac, Sun's Solaris, SGI's IRIX operating systems. Excel interface: The output of the descriptor *.des file is compatible with Excel. The *.des files can be opened directly with Excel so users can do further analysis or QSAR later. Please forward all questions to sales@phdd.com. ChemDescrip & LibAnalysis License Agreement: This is a trial version of ChemDescrip & LibAnalysis. It is free of charge for all academic institutions. For company and cooperation, this trial version is valid for one month. If you decided to purchase ChemDescrip & LibAnalysis, we will send the new version to you as soon as possible. There is no warranty of any kind for the trial or free version. Please check at www.phdd.com for new releases and bug fixes. Michael Zhao Sales Email, sales@phdd.com URL: www.phdd.com From chemistry-request@www.ccl.net Wed Nov 18 09:04:40 1998 Received: from aitana.cpd.ua.es (aitana.cpd.ua.es [193.145.233.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA06623 Wed, 18 Nov 1998 09:04:20 -0500 (EST) Received: from fisic1.ua.es (fisic1.ua.es [193.145.230.65]) by aitana.cpd.ua.es (AIX4.2/UCB 8.7/8.7) with SMTP id OAA42030 for ; Wed, 18 Nov 1998 14:57:16 +0100 (MET) Received: from localhost by fisic1.ua.es; (5.65/1.1.8.2/18Oct95-0850PM) id AA09678; Wed, 18 Nov 1998 14:59:47 +0100 Sender: juancar@fisic1.ua.es Message-Id: <3652D2D3.FF6@fisic1.ua.es> Date: Wed, 18 Nov 1998 14:59:47 +0100 From: Juan Carlos Sancho Organization: UNIVERSIDAD DE ALICANTE X-Mailer: Mozilla 3.04Gold (X11; I; OSF1 V3.2 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Re: CCL:DFT: local / non-local Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > > Hi. > > two questions concerning DFT functionals: > > 1) what are the *exact* definitions of local vs. non-local? > This is an critical point in DFT. Nowadays, there is a great interest in properties of the exchange and correlation functionals like homogeneity and locality. From the DFT point of view, a functional is local when all the terms in the functional derivative, with the exception of the first, vanish. What does it means?. It can be presumed that we are dealing with non-local functionals, so we can suppose several non-local dependences (succesive derivatives of the density) in the exchange or correlation integrand. From here, the corresponding contribution to the functional derivative is obtained. The complete corrections to the first, local term, would reproduce the exact potential if DFT is exact. > > 2) is the LYP correlation functional, which incorporates gradient > corrections, local or non-local? > Following the previous discussion:non-local, since it will provide higher order corrections to the local term in the correlation potential. Juan Carlos ---------------------------------------------------------------------- J.C. Sancho-Garcia Dpto. Quimica-Fisica Universidad de Alicante Apartado 99, 03080 Alicante SPAIN juancar@fisic1.ua.es Phone: 34-9(6)-5903536 ext. 3129 Fax: 34-9(6)-5903537 ---------------------------------------------------------------------- From chemistry-request@www.ccl.net Wed Nov 18 10:54:22 1998 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA17645 Wed, 18 Nov 1998 10:54:19 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA15494; Wed, 18 Nov 98 07:53:51 -0800 Received: from jnauss-pc.msi.com(146.202.26.50) by bioc1.msi.com via smap (V2.0) id xma015490; Wed, 18 Nov 98 07:53:24 -0800 Message-Id: <3.0.3.32.19981118075250.006d4cfc@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Wed, 18 Nov 1998 07:52:50 -0800 To: CHEMISTRY@www.ccl.net From: "Jeffrey L. Nauss" Subject: Re: CCL:CHARMm questions In-Reply-To: <001c01be12f4$bedb0ee0$18e9b0cf@michael.acdlabs.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 08:09 AM 11/18/98 -0500, Michael McBrien wrote: >I have found one CHARMm discussion group. The address is: > >http://alchemy.yonsei.ac.kr/~lsk/list.c.html#CHARMM-BBS That list is no longer active. The one which I am aware of is at Syracuse. You can subscribe by sending a subscribe message to majordomo@npac.syr.edu. The body of the message should read: subscribe charmm-bbs where is the e-mail address where you want to receive the list. -- Jeffrey L. Nauss, PhD Phone: (619) 799-5555 Product Specialist, Simulations Fax: (619) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road San Diego, CA 92121 From chemistry-request@www.ccl.net Wed Nov 18 17:45:55 1998 Received: from SEMOVM.SEMO.EDU (semovm.semo.edu [150.201.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA01903 Wed, 18 Nov 1998 17:45:54 -0500 (EST) Received: from rh102d by SEMOVM.SEMO.EDU (IBM VM SMTP V2R3) with TCP; Wed, 18 Nov 98 16:44:39 CST Message-Id: <3.0.5.32.19981118164558.007ad620@semovm.semo.edu> X-Sender: ajduben@semovm.semo.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Wed, 18 Nov 1998 16:45:58 -0600 To: chemistry@www.ccl.net From: "Anthony J. Duben" Subject: Scientific Computing Service Course(s) -- appropriate content ? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The teaching of computing as a service course to students outside of the computer science major is a major challenge since there are so many new applications and problem areas in which computers are being applied. The teaching of nuts-and-bolts FORTRAN (or C or C++) is probably inappropriate for most students since they will be unlikely to end up as programmers. Rather, it seems to me that they will be using sophisticated software applications to solve problems arising in their laboratories. While some programming experience may be necessary to solve small problems or apply patches to programs where source code is available, this will probably be a small part of the tasks that they will have to do with computers. It would seem to me that they will spend more of their time installing, maintaining, and configuring operating systems and self-contained application packages. They will be interfacing computers to experimental equipment and installing software that will run the instrument, collect the data, and reduce it. They will be using software tools like Excel, SPSS, SAS, Origin, etc. to analyze data. Programming will probably be done using MathCAD, MATLAB or Mathematica rather than C or FORTRAN because of the built-in graphical interfaces for the display of computed results. The problem space that those who teach service course(s) in computing will have to be wider than the usual numerical analysis problems posed for engineering students, physics and chemistry majors. There needs to be attention to combinatorics, probability, and statistics. This is an important aspect in the course offered here since the majority of the students are from cell and molecular biology, environmental science, and geology. [The chemistry and physics students here take a pretty traditional course in FORTRAN. Whether this is the best choice for all, I have my doubts.] The course in question is a freshman level course. Students are concurrently struggling with calculus at best. I would welcome comments, critique, and suggestions on my comments from list members. This list has subscribers from a number of disciplines whose insights I would appreciate. I will summarize for the list. Anthony J. Duben (ajduben@semovm.semo.edu) ************************************************ Dr. Anthony J. Duben Professor, Computer Science [MailStop 5950] and Associate Dean, College of Science and Technology [MailStop 6000] Southeast Missouri State University 1 University Plaza Cape Girardeau MO 63701-4799 phone: 573-651-2194 [Computer Science] 573-986-6036 [Dean's Office] fax: 573-651-2791 [Computer Science] 573-651-2223 [Dean's Office] e-mail: ajduben@semovm.semo.edu or c867buc@semovm.semo.edu "A human being should be able to change a diaper, plan an invasion, butcher a hog, conn a ship, design a building, write a sonnet, balance accounts, build a wall, set a bone, comfort the dying, take orders, give orders, cooperate, act alone, solve equations, analyze a new problem, pitch manure, program a computer, cook a tasty meal, fight efficiently, die gallantly... Specialization is for insects." -- from the Notebooks of Lazarus Long by Robert Heinlein ********************************************** From chemistry-request@www.ccl.net Wed Nov 18 20:21:53 1998 Received: from ccs.sogang.ac.kr (root@ccs.sogang.ac.kr [163.239.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA02468 Wed, 18 Nov 1998 20:21:52 -0500 (EST) Received: from ccs.sogang.ac.kr by ccs.sogang.ac.kr (8.8.8/Sogang) id KAA17153; Thu, 19 Nov 1998 10:18:23 +0900 (KST) Message-ID: <3653638D.E90897A0@ccs.sogang.ac.kr> Date: Thu, 19 Nov 1998 09:17:17 +0900 From: "°­Áø±¸" X-Mailer: Mozilla 4.06 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: acid catalyzed isomerization of conjugated diene Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, Hello, I need the information about the acid catalyzed isomerization of -C=C- bond or conjugated -C=C- bond. Does anyone know the quantum mechanical investigation of this system? I'll summarize on ccl. Thanks in advance. Best regards, Jin-Koo Kang ---------------------------------------------------- Prof. C. S. Choi Dept. of chemical engineering Sogang University, Seoul, Korea ---------------------------------------------------- From chemistry-request@www.ccl.net Thu Nov 19 03:44:25 1998 Received: from euler.central.cranfield.ac.uk (euler.central.cranfield.ac.uk [138.250.48.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA04561 Thu, 19 Nov 1998 03:44:24 -0500 (EST) Received: from btmodelling.pc.cranfield.ac.uk ([138.250.75.1] helo=btmodelling) by euler.central.cranfield.ac.uk with smtp (Exim 1.92 #2) for chemistry@www.ccl.net id 0zgPhQ-0001It-00; Thu, 19 Nov 1998 08:44:24 +0000 Message-Id: <3.0.3.32.19981119084126.00960720@mailboxes.ccc.cranfield.ac.uk> X-Sender: bi0100@mailboxes.ccc.cranfield.ac.uk X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Thu, 19 Nov 1998 08:41:26 +0000 To: chemistry@www.ccl.net From: Richard M Day Subject: TRIPOS LEAPFROG ! Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear All, I am trying to find people with experience in using LEAPFROG to suggest lead affinity peptides. The big question - does this work at all ?? What is is the best way of sifting out the definate non-running peptides before synthesis ? Is it worth seeing if one of the low energy conformations of the peptide is close to the one required to provide interaction with the binding site - i.e the one suggested by the lead finding program. Your Comments would be greatfuly appreciated, Thanks Richard D. Cranfield University MK43 0AL +44 (0)468 582085 From chemistry-request@www.ccl.net Thu Nov 19 04:19:21 1998 Received: from comsig.nibsc.ac.uk (comsig.nibsc.ac.uk [193.62.43.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA04743 Thu, 19 Nov 1998 04:19:21 -0500 (EST) Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by comsig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id JAA07598; Thu, 19 Nov 1998 09:18:30 GMT Message-ID: <3653E2C5.82BFDC79@nibsc.ac.uk> Date: Thu, 19 Nov 1998 09:20:05 +0000 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: "Ivan I. Oleinik" , chemistry@www.ccl.net Subject: Re: CCL:Biosym arc file format References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Ivan An awk script for this job (car2arc.awk) can be found in the insightII distribution tree in the directory $BIOSYM/gifts/insight/BCL Hope this helps. Ivan I. Oleinik wrote: > Dear All, > > I am trying to write arc file in Biosym format from series of .car > files. According to MSI documentation the arc file is just a set of the > .car "frames" but it does not work if you just append this series in one > file. It is also mentioned that the arc file is written as one record, but > formatting the series as one record also does not help. > > Does somebody know exact format of arc files? > > Ivan Oleinik. > > ------------------------------------------------------------------------ > Dr. Ivan I. Oleinik E-mail : ivan.oleinik@materials.ox.ac.uk > Department of Materials > University of Oxford > Parks Road > Oxford OX1 3PH Tel : +44 (0)1865 283325 > United Kingdom Fax : +44 (0)1865 273764 > ------------------------------------------------------------------------ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: ivan.oleinik@materials.oxford.ac.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel 01707 654753 FAX 01707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@www.ccl.net Thu Nov 19 06:51:55 1998 Received: from pump2.york.ac.uk (pump2.york.ac.uk [144.32.128.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA05299 Thu, 19 Nov 1998 06:51:52 -0500 (EST) Received: from ebor.york.ac.uk (ebor.york.ac.uk [144.32.128.95]) by pump2.york.ac.uk (8.8.7/8.8.7) with SMTP id LAA07458; Thu, 19 Nov 1998 11:50:45 GMT Date: Thu, 19 Nov 1998 11:50:45 +0000 (GMT) From: Michael Hodgson To: Andrew Dalke cc: CCL Subject: Re: CCL:Charmm DCD file format In-Reply-To: <365320A3.46E235A9@bioreason.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > It contains C code to read/write binary DCD files on SGIs and > HPs (the format is machine dependent). The Amber group distributes Is there an easy way of converting DCD files between machine architectures ? I have a series of trajectory files written from CHARMM running on a linux platform, and now wish to view the results on an sgi. It strikes me that this is a problem that must have been encountered (and hopefully solved) before. Many thanks in advance. -Michael From chemistry-request@www.ccl.net Thu Nov 19 13:20:22 1998 Received: from asia.chimfarm.unipg.it (asia.chimfarm.unipg.it [141.250.13.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA09070 Thu, 19 Nov 1998 13:20:09 -0500 (EST) Received: from asia.chimfarm.unipg.it (localhost [127.0.0.1]) by asia.chimfarm.unipg.it (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id GAA12906 for ; Mon, 8 Jan 1996 06:57:59 +0100 Sender: manu@asia.chimfarm.unipg.it Message-ID: <30F0B266.41C6@asia.chimfarm.unipg.it> Date: Mon, 08 Jan 1996 06:57:58 +0100 From: manu X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: library managing software Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, Does anybody know if there is (and where it is !!!) any program (...possibly freeware!!) on the net to create and manage little libraries of small molecules ? Thanks Dr. Antonio Macchiarulo Istituto di Chimica e Tecnologia del Farmaco, via del Liceo 1, 06100 Perugia (ITALY) E_mail antonio@asia.chimfarm.unipg.it From chemistry-request@www.ccl.net Thu Nov 19 15:20:17 1998 Received: from leona.harvard.edu (daizadeh@leona.harvard.edu [128.103.96.68]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA09897 Thu, 19 Nov 1998 15:20:17 -0500 (EST) Received: from localhost (daizadeh@localhost) by leona.harvard.edu (8.8.7/8.8.7) with SMTP id PAA21065 for ; Thu, 19 Nov 1998 15:21:25 -0500 Date: Thu, 19 Nov 1998 15:21:25 -0500 (EST) From: Iraj Daizadeh X-Sender: daizadeh@leona.harvard.edu To: CHEMISTRY@www.ccl.net Subject: VMD on DEC ALPHA Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL People: Would anyone have a precompiled version of VMD for DEC alpha running 4.0c that I could get from them? It is an ordeal to compile the program from scatch on our machine. Thanks. Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Chemistry and Chemical Biology 12 Oxford Street, Box #35 Cambridge, MA 02138-2902 Phone: 617-495-2654 Fax: 617-495-1823 email: daizadeh@lhasa.harvard.edu From chemistry-request@www.ccl.net Thu Nov 19 19:01:41 1998 Received: from boris.3dp.com ([199.33.182.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA12004 Thu, 19 Nov 1998 19:01:40 -0500 (EST) Received: from 3dp.com (wally.3dp.com [199.33.182.9]) by boris.3dp.com (951211.SGI.8.6.12.PATCH1502/950213.SGI.AUTOCF) via ESMTP id TAA06592; Thu, 19 Nov 1998 19:01:31 -0500 Sender: sergei@3dp.com Message-ID: <3654B15B.3A3291A5@3dp.com> Date: Thu, 19 Nov 1998 19:01:31 -0500 From: "Sergei F. Izrailev" X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX64 6.2 IP25) MIME-Version: 1.0 To: Michael Hodgson CC: CCL Subject: Re: CCL:Charmm DCD file format References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Michael Hodgson wrote: > > Is there an easy way of converting DCD files between machine architectures > ? > I have a series of trajectory files written from CHARMM running on a linux > platform, and now wish to view the results on an sgi. It strikes me that > this is a problem that must have been encountered (and hopefully solved) > before. A utility called flipdcd is available from ftp://ftp.ks.uiuc.edu/pub/mdscope/namd2/bin/ as a part of NAMD2 distribution. See http://www.ks.uiuc.edu/Research/namd/ for more info on NAMD. This utility works fine for X-PLOR style dcd files. It will revert the byte order in-place both ways depending on what architecture the file was written on. As far as I understand, is was planned to make the source code available some time in the near future. Sincerely, Sergei Izrailev -------------------------------------------------------------------- 3-Dimensional Pharmaceuticals, Inc. e-mail: sergei@3dp.com Eagleview Corporate Center tel.: (610) 458-5264 ext 6570 665 Stockton Dr., Suite 104 fax: (610) 458-8249 Exton, PA 19341, USA -------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Nov 19 23:36:30 1998 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA12911 Thu, 19 Nov 1998 23:36:29 -0500 (EST) Received: from voxopm-e.csc.fi (voxopm-e.csc.fi [128.214.46.23]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id GAA00087 for ; Fri, 20 Nov 1998 06:36:31 +0200 (EET) Date: Fri, 20 Nov 1998 06:36:31 +0200 From: Maija Lahtela X-Sender: mlahtela@voxopm.minedu.fi To: chemistry@www.ccl.net Subject: CSOV analyse Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL readers, Does anyone know how to do CSOV energy decomposition analysis that would provide the Pauli repulsion, the electrostatic attraction, the effect of ligand polarization and the charge transfer contribution ? The molecules are calculated with Gaussian 94. Thanks in advance. Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi