From chemistry-request@www.ccl.net Tue Apr 6 07:28:38 1999 Received: from joker.chem.york.ac.uk (joker.chem.york.ac.uk [144.32.180.41]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA22322 Tue, 6 Apr 1999 07:28:37 -0400 (EDT) From: meike@joker.chem.york.ac.uk Received: (from meike@localhost) by joker.chem.york.ac.uk (AIX4.2/UCB 8.7/8.7) id MAA10656 for CHEMISTRY@www.ccl.net; Tue, 6 Apr 1999 12:25:59 +0200 (DFT) Date: Tue, 6 Apr 1999 12:25:59 +0200 (DFT) Message-Id: <199904061025.MAA10656@joker.chem.york.ac.uk> To: CHEMISTRY@www.ccl.net Subject: CCl:summer schools Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-MD5: q2WSDSiR/qvlkp9WJj7vgA== Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id HAA22323 Several people asked me to summarize the answers i got regarding summer schools in theoretical chemistry. Thanks to everybody who contributed from this list. The following order is arbitrary: http://physchem.ox.ac.uk/~mwilson/coulson/coulcour.html http://molsim.ch.umist.ac.uk/CCP5SS http://www.teokem.lu.se/ESQC/ESQC-99 La VIeme Universite d'Ete de Physico-chimie Theoretique; 6 au 11 Septembre 1999 en region parisienne, a Marly-le0Roi www.cscs.ch/Official/SummerSchool majestix.msp.univie.ac.at/atcc.html Meike Reinhold From chemistry-request@www.ccl.net Fri Apr 2 02:48:31 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA02041 Fri, 2 Apr 1999 02:48:28 -0500 (EST) From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id JAA17894 for ; Fri, 2 Apr 1999 09:56:27 +0200 (METDST) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id JAA29353 for CHEMISTRY@www.ccl.net;Fri, 2 Apr 1999 09:45:59 +0200 (METDST) X-OpenMail-Hops: 5 Date: Fri, 2 Apr 1999 09:47:19 +0200 X-OpenMail-Transport-Id: <0723E37047607087/NL/400net/DSM/3704753C.10DD.65F2.000> Message-Id: <"3704753C.10DD.65F2.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL:DMOL:COSMO MIME-Version: 1.0 TO: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi, does anyone out there know how to use the CRS_INPUT file with the Cerius2 3.8 implementation of DMol3/COSMO-RS? Steven From chemistry-request@www.ccl.net Fri Apr 2 10:22:55 1999 Received: from castle-smtp.amgen.com (firewall-user@ns2.amgen.com [138.133.17.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA03647 Fri, 2 Apr 1999 10:22:54 -0500 (EST) Received: by castle-smtp.amgen.com; id HAA14549; Fri, 2 Apr 1999 07:22:54 -0800 (PST) Received: from imc-exch.amgen.com(138.133.10.75) by castle-smtp.amgen.com via smap (3.2) id xma014500; Fri, 2 Apr 99 07:22:15 -0800 Received: by imc-exch.amgen.com with Internet Mail Service (5.5.2232.9) id ; Fri, 2 Apr 1999 07:22:35 -0800 Message-ID: <548152BB0AD9D2119C400008C7CFE8C833FF88@gold-exch.amgen.com> From: "Ghose, Arup" To: "'chemistry@www.ccl.net'" Subject: Extinction Coefficient Date: Fri, 2 Apr 1999 07:21:54 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain Folks: We are trying to find out various empirical and quantum mechanical methods of calculating lambda(max) and extinction coefficients for organic compounds in the UV/visible spectra. Please share your knowledge. I will summarize. Thanks -Arup Ghose Amgen Thousand Oaks, CA 91320 From chemistry-request@www.ccl.net Sun Apr 4 17:46:10 1999 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA16528 Sun, 4 Apr 1999 17:46:09 -0400 (EDT) Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id OAA22641 for ; Sun, 4 Apr 1999 14:36:40 -0700 (PDT) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma022639; Sun, 4 Apr 99 14:36:39 -0700 Received: from shepherd.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id OAA00954; Sun, 4 Apr 1999 14:46:08 -0700 (PDT) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2232.9) id ; Sun, 4 Apr 1999 14:48:09 -0700 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE5012B6613@shepherd.mdli.com> From: Bob Snyder To: "'Computational Chemistry Discussion Group'" Cc: Bob Snyder Subject: Second Call For Papers - Combinatorial Chemistry Informatics at A CS New Orleans, August 1999 Date: Sun, 4 Apr 1999 14:48:09 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain The Chemical Information (CINF) Division is planning a series of sessions on Combinatorial Chemistry Informatics at the fall ACS meeting in New Orleans (August 1999). Each session will focus on a different aspect in the combinatorial chemistry process: from library design, virtual library analysis, and automated synthesis, through high-throughput screening. The four sessions will be presented sequentially to preserve the natural workflow. Abstracts should be submitted electronically by April 15, 1999 by accessing the URL http://207.244.115.201/acs/218nm/cinf/papers/index.cgi If you need more information on one of the sessions contact the session organizer at the end of each session description below. Combinatorial Chemistry Informatics: Library Design Library design can be the most critical aspect in determining the success or failure of the resulting combinatorial library. Selection of the scaffold and R-groups (reagents) can have a profound effect on how well the library members bind to the desired target receptor. Information-based approaches to the design of combinatorial libraries is resulting in smaller, more effective libraries. This session will present novel techniques for library design and registration. Please contact Bob Snyder (bobs@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: Virtual Library Analysis/Diversity Assessment This session will focus on the creation and analysis of virtual combinatorial libraries as a means for pre-screening libraries prior to their synthesis. Various diversity measurements will be presented and their effectiveness measured. Please contact Bob Snyder (bobs@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: Automated Synthesis and Validation This session will cover information management and tracking methods for all steps of medium or high throughput synthesis. This includes experimental set-up, synthesis techniques, purification methods for synthesized compounds, analytical methods for compound verification, and registration of validated compounds. Speakers from industry, academia, or government who can describe approaches to information management for these issues as applied to their own research programs are preferred. Please contact Terry Wright (terryw@mdli.com) for further information and submission of abstracts. Combinatorial Chemistry Informatics: High-Throughput Screening Combinatorial libraries pose unique challenges to software programmers and developers who provide informatics programs for the drug discovery industry. These challenges include controlling robotic workstations used to create the libraries as well are register and validate the libraries before they are run in High-Throughput Screening (HTS) programs. This sessions will focus on how the presenters companies are dealing with this issue. Please contact Ron Delmendo (rond@mdli.com) for further information and submission of abstracts. Please submit your talks as soon as possible since each session will be limited to one half day. ------------------------------------- Robert W. Snyder, Ph.D. Director, Chemistry Marketing MDL Information Systems email: bobs@mdli.com telephone: 510-895-1313 Never stop searching. From chemistry-request@www.ccl.net Mon Apr 5 08:03:59 1999 Received: from mail-c.bcc.ac.uk (mail-c.bcc.ac.uk [144.82.100.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA18419 Mon, 5 Apr 1999 08:03:58 -0400 (EDT) Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (PP); Mon, 5 Apr 1999 13:03:59 +0100 From: uccatvm Message-Id: <26975.199904051203@socrates-a.ucl.ac.uk> Subject: Re: CCL:gaussian basis sets To: glossman@overnet.com.ar (Dr. Daniel Glossman) Date: Mon, 5 Apr 1999 13:03:59 +0100 (BST) Cc: chemistry@www.ccl.net In-Reply-To: <3.0.6.16.19990401161924.2f3ffeb0@pop.overnet.com.ar> from "Dr. Daniel Glossman" at Apr 1, 99 04:19:24 pm X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > > Are there any basis set available in Gaussian which are more extended > than 6-311++G**? If yes, how can they be accessed? > > Thanks in advance > > > Daniel Glossman Hi Daniel, You might want to check out the Gaussian web site (http://www.gaussian.com/), which contains an on-line manual for Gaussian. It has a list of the basis sets available (http://www.gaussian.com/00000485.htm). Another useful web site is the EMSL Gaussian Basis Set Library (http://www.emsl.pnl.gov:2080/forms/basisform.html), from which you can download lots of basis sets, also in Gaussian94 format. For such high precision, you might want to look at the (augmented) correlation consistent basis sets, which form a hierarchical series of increasing accuracy, ranging >from double zeta ((aug-)cc-pVDZ) to sextuple zeta ((aug-)cc-pVnZ). Best regards, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)171-504-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@www.ccl.net Mon Apr 5 10:20:35 1999 Received: from gatekeeper (gatekeeper.monsanto.com [199.89.234.125]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA18972 Mon, 5 Apr 1999 10:20:27 -0400 (EDT) Received: by gatekeeper; id JAA24887; Mon, 5 Apr 1999 09:20:25 -0500 (CDT) Received: from cfd9.monsanto.com(137.35.72.51) by gatekeeper.monsanto.com via smap (V4.2) id xma023462; Mon, 5 Apr 99 09:19:53 -0500 Received: (from genzo@localhost) by cfd9.monsanto.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id JAA24429 for chemistry@www.ccl.net; Mon, 5 Apr 1999 09:19:31 -0500 Date: Mon, 5 Apr 1999 09:19:31 -0500 From: genzo@cfd9.monsanto.com (Genzo Tanaka) Message-Id: <199904051419.JAA24429@cfd9.monsanto.com> To: chemistry@www.ccl.net Subject: MLD error Hello, Has any of you had MLD errors? MLD (memory locality domain) errors occurred on our Origin 2000 at two separate occations. One was associated with molecular dynamics (MD) (CDiscover) and the other MOPAC 6.0, both under the Cerius2 3.9 environment. In the MD case, this error happened after about 3 hours using a single processor with around 700 atoms. The same script haven't produced any error on the former machine, Power Challenge. In the Mopac case, it seemed to occur some time after 3 atoms became a linear. Our system is 6.5.3 version and enough memory, disks and swap spaces. I appreciate your suggestions to fix this problem. Sincerely, Genzo ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Genzo Tanaka email: genzo@cfd9.monsanto.com + + usmail: Solutia, P.O. Box 97 Gonzalez, FL 32560 + + Voice Telephone: (850) 968-8171 (office) 968-8110 (computer room) + + FAX: (850) 968-8732 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ******************************************************************** * Any comments or statements made are not necessarily those of * * Solutia, Inc., its subsidiaries or affiliates. * ******************************************************************** From chemistry-request@www.ccl.net Mon Apr 5 12:02:26 1999 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19577 Mon, 5 Apr 1999 12:02:25 -0400 (EDT) Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id IAA24181; Mon, 5 Apr 1999 08:52:19 -0700 (PDT) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma024179; Mon, 5 Apr 99 08:52:15 -0700 Received: from shepherd.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id JAA05104; Mon, 5 Apr 1999 09:01:42 -0700 (PDT) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2232.9) id ; Mon, 5 Apr 1999 09:03:43 -0700 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE5013975D2@shepherd.mdli.com> From: Guenter Grethe To: CHMINF-L , Computational Chemistry List , Derwent List , Diversity LIst , Medicinal Chemistry List Cc: "'Guenter Grethe'" Subject: Second Call for Papers - "Management of Reaction Information for the Synthetic Chemist" - ACS New Orleans Date: Mon, 5 Apr 1999 09:03:42 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain The Division of Chemical Information of the American Chemical Society is planning a symposium on "Management of Reaction Information for the Synthetic Chemist" for the Fall ACS Meeting in New Orleans, August 22 - 26, 1999. A similar symposium was held at an ACS National Meeting several years back and in 1997 (Las Vegas ACS) where recent developments in reaction databases were discussed. The dramatic increase over the last few years in the size of databases and the shift towards combinatorial chemistry requires new approaches for the effective handling of available information. During the symposium the tools under development or available today to the practicing synthetic chemist for effectively planning the synthesis of an individual compound or a compound library will be discussed. These include reaction retrieval and prediction, available databases, electronic access to the primary literature, post-search data management and others. The use of available programs to manage the very large amount of information now available should be stressed. Questions such as "How can infrequent users get the most relevant answers to solve their problems?" and "How can electronic tools mimick the way chemists are now getting their answers from a variety of sources (hardcopies)?" should be answered. A critical look at existing problems and possible solutions would enhance the value of the presentation. Abstracts should be submitted electronically by April 15, 1999 by accessing the URL http://207.244.115.201/acs/218nm/cinf/papers/index.cgi If you need more information about the symposium contact me at the address given below. Dr. Guenter Grethe Director, Scientific Applications Product Development MDL Information Systems, Inc. 14600 Catalina Street, CA 94577 Tel.: (+1) 510-357-2222 ext.1430 Fax: (1) 510-614-3616 e-mail: guenter@mdli.com From chemistry-request@www.ccl.net Tue Apr 6 13:18:59 1999 Received: from adrik.bchs.uh.edu (Adrik.BCHS.UH.EDU [129.7.40.222]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA25910 Tue, 6 Apr 1999 13:18:58 -0400 (EDT) Received: from localhost (tsoares@localhost) by adrik.bchs.uh.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id MAA12178; Tue, 6 Apr 1999 12:19:04 -0700 (PDT) Date: Tue, 6 Apr 1999 12:19:04 -0700 (PDT) From: Thereza Soares To: chemistry@www.ccl.net cc: Thereza Soares Subject: Protonation energy for Proline Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, I'm looking for theoretical papers describing protonation energy for proline and for hydroxypiruvate. Thanks Thereza _________________ Thereza A. Soares Department of Biology and Biochemistry University of Houston, Houston, TX 77204-5513 Phone: (713) 743-8367, Fax: (713) 743-8351 E-mail: tsoares@adrik.bchs.uh.edu From chemistry-request@www.ccl.net Tue Apr 6 13:51:19 1999 Received: from adrik.bchs.uh.edu (Adrik.BCHS.UH.EDU [129.7.40.222]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA26204 Tue, 6 Apr 1999 13:51:17 -0400 (EDT) Received: from localhost (tsoares@localhost) by adrik.bchs.uh.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id MAA15183 for ; Tue, 6 Apr 1999 12:51:23 -0700 (PDT) Date: Tue, 6 Apr 1999 12:51:23 -0700 (PDT) From: Thereza Soares To: CHEMISTRY@www.ccl.net Subject: Protonation energy for Proline Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, I'm looking for theoretical papers describing protonation energy for proline and for hydroxypiruvate. Thanks Thereza _________________ Thereza A. Soares Department of Biology and Biochemistry University of Houston, Houston, TX 77204-5513 Phone: (713) 743-8367, Fax: (713) 743-8351 E-mail: tsoares@adrik.bchs.uh.edu ----- End of the message ----- From chemistry-request@www.ccl.net Tue Apr 6 14:55:32 1999 Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA26600 Tue, 6 Apr 1999 14:55:31 -0400 (EDT) Received: from localhost (stlin@localhost) by copland.udel.edu (8.8.8/8.8.8) with ESMTP id OAA10739 for ; Tue, 6 Apr 1999 14:55:36 -0400 (EDT) Date: Tue, 6 Apr 1999 14:55:36 -0400 (EDT) From: Shiang-Tai Lin To: Computational Chemistry List Subject: Summary:PC GAMESS on a multi-processor PC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII My thanks to Tim, Alex, and Eugene who provided me with very useful tips concerning running PC GAMESS on a multi-processor PC. People who are interested in running PC Gamess are encouraged to visit the PC GAMESS homepage at http://classic.chem.msu.su/gran/gamess/index.html. Answers to most questions one might have can be found there. Shiang-Tai Lin Center for Molecular and Engineering Thermodynamics Department of Chemical Engineering University of Delaware, USA (O) (302) 831-6857 (H) (302) 368-8388 E-mail: stlin@udel.edu ***************** Original Question **************************************** Does anyone have the experience of running PC GAMESS on a two processor PC using Windows NT as the operation system? As far as I know, there is no parallel version for PC GAMESS. I am curious to know if Windows NT can automatically use both processors to run the current version of PC GAMESS. ********************* Reply 1 *********************************************** Date: Tue, 30 Mar 1999 13:49:52 -0800 From: "Mattson, Timothy G" The creators of PC-GAMESS have created a multi-threaded version of the program. It is my understanding that PC-GAMESS as distributed is multi-threaded and should already take advantage of the second processor on your PC. Maybe you are using an old version of the program? If you do NOT have the multi-threaded version of PC-GAMESS, then the OS can NOT do anything with the second processor to help you speed up your calculations. Its not an NT issue. Its a applications issue -- i.e. if the application only uses one thread, then the OS can't use multiple processors. Of course, the OS can let you read your mail or do other stuff while running PC-GAMESS so that second processor isn't completely wasted -- it just can't help you with GAMESS. --Tim ********************* Reply 2 *********************************************** Date: Wed, 31 Mar 1999 12:09:58 +0300 From: gran@classic.chem.msu.su Dear Shiang-Tai, It would be much better to directly address your question to the PC GAMESS authors. >Does anyone have the experience of running PC GAMESS on a >two processor PC using Windows NT as the operation system? >As far as I know, there is no parallel version for PC GAMESS. It will be available in the middle of year 2000. >I am curious to know if Windows NT can automatically use >both processors to run the current version of PC GAMESS. In brief, you should set the environment variable MKL_NPROCS to be the number of CPUs that should be used by PC GAMESS. The speedup is strongly job-dependend. For example, during large MP3 and MP4 runs, it is possible to achieve 1.8-1.95x scaling. MP2 energy and MP2 gradients also benefit to some degree due to usage of second (third, fourth) CPU. There is no speedup for SCF runs, on the other hand. For more information, see the PC GAMESS FAQ. Alex Granovsky, the PC GAMESS project coordinator. P.S. You can download the latest PC GAMESS binaries from our anonymous ftp sites: classic.chem.msu.su quantum-2.chem.msu.ru ******************* Reply 3 *************************************************** Date: Sat, 3 Apr 1999 05:52:21 +0200 (CEST) From: Eugene Leitl > Does anyone have the experience of running PC GAMESS on a > two processor PC using Windows NT as the operation system? Try running Gamess on a Linux cluster. > As far as I know, there is no parallel version for PC GAMESS. > I am curious to know if Windows NT can automatically use > both processors to run the current version of PC GAMESS. NT is not exactly known for its efficiency, and SMP is absolutely unnecessary for a code scaling as well as Gamess. Regards, Eugene Leitl From chemistry-request@www.ccl.net Tue Apr 6 16:37:43 1999 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 QAA27456 Tue, 6 Apr 1999 16:37:43 -0400 (EDT) Received: by bioc1.msi.com (940816.SGI.8.6.9/930416.SGI) id NAA24507; Tue, 6 Apr 1999 13:36:21 -0700 Received: from nxt-pc.msi.com(146.202.7.237) by bioc1.msi.com via smap (V2.0) id xma024500; Tue, 6 Apr 99 13:36:03 -0700 Message-Id: <3.0.3.32.19990406133516.0074cb30@146.202.6.218> X-Sender: nxt@146.202.6.218 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Tue, 06 Apr 1999 13:35:16 -0700 To: Steven.Creve@dsm-group.com, CHEMISTRY@www.ccl.net From: Noppawan Tanpipat Subject: Re: CCL:CCL:DMOL:COSMO Cc: pkung@msi.com, emansfield@msicam.co.uk In-Reply-To: <"3704753C.10DD.65F2.000*Creve_Steven_SJR//RESEARCH/NL/400n et/DSM"@MHS> Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Steven, In DMol3 v3.8, the CRS_INPUT file (below) will be picked up from the Cerius2 tree automatically. The CRS_INPUT file can however be copied to your working directory and modified. In this case, when DMol3/COSMO-RS is run, the local CRS_INPUT file from your working directory will be picked up. In DMol3/COSMO-RS v3.8, the predicted thermodynamic properties (at Temperature = "T" Kelvin) are out,out Delta G of hydration (in kcal/mol) log(vapor pressure) (in bar) Log K ( octanol / water ) Log K ( hexane / water ) Log K ( benzene / water ) Log K ( diethylether / water ) Appended below is the second half of the CRS_INPUT file (shown below). ============================================================================ xxx.cosmo < water.cosmo < octanol.cosmo < hexane.cosmo < benzene.cosmo < 7 6 0 298.15 1.0 0.0 0.0 0.0 0.0 0.0 298.15 0.0 1.0 0.0 0.0 0.0 0.0 298.15 0.0 0.26 0.74 0.0 0.0 0.0 298.15 0.0 0.0 0.0 1.0 0.0 0.0 298.15 0.0 0.0 0.0 0.0 1.0 0.0 298.15 0.0 0.05 0.0 0.0 0.0 0.95 298.15 0.0 0.984 0.0 0.0 0.0 0.016 0 0 0 ============================================================================ For 298.15 1.0 0.0 0.0 0.0 0.0 0.0 it means Temperature at 298.15 K and xxx molecule is defined as clean system (1.0) However, for 298.15 0.0 0.26 0.74 0.0 0.0 0.0 it means, the 3rd system is actually not a clean system but a mixture of the 2nd and the 3rd at 0.26 concentration (a molar concentration) of water (2nd system) and 0.74 of octanol (3rd system). In another words, you can modify the CRS_INPUT file to vary the temperature and solvents for the partition coefficients of interest in the DMol3/COSMO-RS in the v3.8 release. +++++++++++++++++++++++++++++++++++++++++++++++++ However, in the DMOl3/COSMO-RS v3.9, COSMO-RS has been updated to predict the properties of mixtures at different temperatures and at various concentrations. Here is a list of thermodynamic properties to be predicted by DMol3/COSMO-RS v3.9. x, molar concentration xw, weight concentration mu, chemical potential at concentration x eint, mean interaction energy g, activity coefficient pp, partial pressure of compound y, vapor phase concentration pt, total pressure ex_ent, excess enthalpy ex_fen, excess free energy (energies in kcal/mol, pressure in bar) In addition, the CRS_INPUT file format for mixtures in DMol3/COSMO-RS v3.9 is also different from that in the DMol3/COSMO-RS v3.8. +++++++++++++++++++++++++++++++++++++++++++++++++ Hope this answers your questions. Regards, Noppawan Tanpipat Molecular Simulations Inc. At 09:47 AM 4/2/99 +0200, Steven.Creve@dsm-group.com wrote: > >Hi, >does anyone out there know how to use the CRS_INPUT file with the Cerius2 3.8 >implementation of DMol3/COSMO-RS? > >Steven > > > >--- >Administrivia: This message is automatically appended by the mail exploder: >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 >--- > > > From chemistry-request@www.ccl.net Tue Apr 6 19:10:20 1999 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA02080 Tue, 6 Apr 1999 19:10:20 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.9.3/8.9.3) with SMTP id QAA27502 for ; Tue, 6 Apr 1999 16:10:19 -0700 (PDT) Date: Tue, 6 Apr 1999 16:10:19 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: trouble with AIM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I'm using AIM to study the charge densities in some organometallic compounds containing cyclopentadienyl and benzene rings. As expected, the AIM code fails because of the rings, giving me the following error: Irreparable ring damage: the gap cannot be bridged in a unique way I'm using the AIM package contained in Gaussian 98, and I notice that several internal options are available for controlling various aspects of the AIM calculation. Does anyone know whether any of these might be adjusted so that delocalized ring systems do not cause the AIM calculation to fail? Or does someone know whether the PROMEGA algorithm in the AIMPAC package is appropriate for this kind of problem? Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu