From chemistry-request@server.ccl.net Wed Sep 27 00:28:07 2000 Received: from mta4.263.net ([202.96.44.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA09701 for ; Wed, 27 Sep 2000 00:28:05 -0400 Received: by mta4.263.net (Postfix, from userid 60001) id 6C0421CD8DBE0; Wed, 27 Sep 2000 12:32:10 +0800 (CST) MIME-Version: 1.0 Message-Id: <39D1784A.06231@mta4> Date: Wed, 27 Sep 2000 12:32:10 +0800 (CST) From: "张 科春" To: CHEMISTRY@ccl.net Subject: help X-Priority: 3 X-Originating-IP: [159.226.181.1] Dear cclers: When I investigated how to perform BSSE on Gaussian 98. I just use Massage keyword and the input as shown in Gau.98 reference book's 118 page.There is always error:50 occupied orbitals and only 11 basis functions.Can anyone tell me what is the problem? Also,to get a full calculation of BSSE.After using Massage to get the results of frozen individual energy with the whole basis sets,I should leave just one molecule and use this structure to do single point calculation.Is the procedure right? Thanks!! _____________________________________________ 首都在线--中国人的网上家园 http://www.263.net @263.net中国最大的在线邮局 http://freemail.263.net 中国人的在线购物乐园——263商城 http://shopping.263.net From chemistry-request@server.ccl.net Wed Sep 27 00:29:31 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA09712 for ; Wed, 27 Sep 2000 00:29:30 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id VAA08125 for ; Tue, 26 Sep 2000 21:24:32 -0700 (PDT) Received: from dial1.msi.com(146.202.9.101) by mailhost.msi.com via smap (V2.0) id xma008123; Tue, 26 Sep 00 21:24:26 -0700 Message-Id: <4.3.2.7.0.20000926211129.00ab75b0@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Tue, 26 Sep 2000 21:17:04 -0700 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Workshop on Catalyst Nov 8-9 in Trevose, PA Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed In my jet-lagged frame of mind, I appear to have left out some critical information. :-/ The complete details are shown below: Molecular Simulations Inc. will be holding a 2-day "Pharmacophore and 3D Database Techniques Workshop." The workshop will be held Nov 8-9 in Trevose, PA, just north of Philadelphia, PA. This workshop is designed to provide attendees with a better understanding of structure-activity relationships and how to best exploit the most useful features within Catalyst. Lectures will present the methodologies and application examples to solve real-world problems. These will be followed by hands-on/discussion periods during which attendees can work though tutorials or discuss their own work with experts from Molecular Simulations. Attendees should possess knowledge of basic UNIX commands and have a basic understanding of QSAR theory. Fees for the 2-day course are $1000 commercial, $500 government, and $400 academic. Further detailed information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 858-799-5555 Beverly Batchelder 858-799-5711 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 From chemistry-request@server.ccl.net Wed Sep 27 03:21:48 2000 Received: from panic.csc.cuhk.edu.hk (root@panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA10293 for ; Wed, 27 Sep 2000 03:21:47 -0400 Received: from hello ([137.189.38.98]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id PAA16663 for ; Wed, 27 Sep 2000 15:21:37 +0800 (HKT) From: "Wing Lok Abe Kurtz" To: Subject: H-bonding energy calculation using DFT Date: Wed, 27 Sep 2000 15:19:12 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="big5" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id DAA10294 To all CCLers: Recently, we are calculating the dissociation process of H-bonded complexes. We would like to know the major concerns on the H-bonded complexes using the DFT method. Any recommentation on the literature article is greatly appreciated. Thank you very much. Best Regards, Kurtz Chiu Dept. of Chemistry, The Cinese University of Hong Kong From chemistry-request@server.ccl.net Wed Sep 27 11:22:22 2000 Received: from mech.unn.runnet.ru (mech.unn.runnet.ru [194.190.228.114] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA00643 for ; Wed, 27 Sep 2000 11:22:03 -0400 Received: from ichem.unn.runnet.ru (ichem.unn.runnet.ru [194.190.228.201]) by mech.unn.runnet.ru (8.9.3/8.9.3) with SMTP id SAA00609 for ; Wed, 27 Sep 2000 18:16:54 +0300 (MSK) Received: from photo.ichem.unn.runnet.ru [194.190.228.198] by ichem.unn.runnet.ru [194.190.228.201] with SMTP (MDaemon.v2.7.SP5.R) for ; Wed, 27 Sep 2000 18:06:09 +0300 Message-ID: <001801c0289e$31231360$c6e4bec2@ichem.unn.runnet.ru> From: zelen@ichem.unn.runnet.ru To: "CCL" Subject: ESR parameters calculations Date: Wed, 27 Sep 2000 19:15:44 +0300 Dear CCLs, I want to ask you a question. How can I compute g-factor and hyper fine = coupling constants using Gussian 94? Thank you in advance, Alexander Shchepalov From chemistry-request@server.ccl.net Wed Sep 27 15:22:38 2000 Received: from Mercury.acs.unt.edu (mercury.acs.unt.edu [129.120.220.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA02176 for ; Wed, 27 Sep 2000 15:22:30 -0400 Received: from jove.acs.unt.edu (10759@jove.acs.unt.edu [129.120.220.41]) by Mercury.acs.unt.edu (8.8.8/8.8.8) with ESMTP id OAA06046 for ; Wed, 27 Sep 2000 14:22:24 -0500 (CDT) Received: from localhost (tdp0006@localhost) by jove.acs.unt.edu (8.8.8/8.8.8) with ESMTP id OAA18061 for ; Wed, 27 Sep 2000 14:22:23 -0500 (CDT) Date: Wed, 27 Sep 2000 14:22:23 -0500 (CDT) From: TREVOR D POWER To: chemistry@ccl.net Subject: Re: CCL:H-bonding energy calculation using DFT In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Kurtz Chiu, Steven Kass wrote a very nice paper testing almost all of the DFT methods regarding their accuracy in calculating proton affinities. Merril, G.N.; Kass, S.R.; J. Phys. Chem. 1996, 100, 17465-17471. Although this is not exactly what you asked about, I think it will get you on the right path. Sincerely, David Power Department of Chemistry University of North Texas NT Station, Box 305070 Denton, Texas 76203-5070 USA tdp0006@unt.edu On Wed, 27 Sep 2000, Wing Lok Abe Kurtz wrote: > To all CCLers: > > Recently, we are calculating the dissociation process of H-bonded complexes. We would like to know the major concerns on the H-bonded complexes using the DFT method. Any recommentation on the literature article is greatly appreciated. > Thank you very much. > > Best Regards, > > Kurtz Chiu > Dept. of Chemistry, > The Cinese University of Hong Kong From chemistry-request@server.ccl.net Wed Sep 27 18:11:21 2000 Received: from chem.ufl.edu (server.chem.ufl.edu [128.227.16.141]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA02818 for ; Wed, 27 Sep 2000 18:11:21 -0400 Received: from chem.ufl.edu (chem.ufl.edu [128.227.16.141]) by chem.ufl.edu (8.9.1/8.9.1/map) with ESMTP id SAA21354 for ; Wed, 27 Sep 2000 18:10:52 -0400 (EDT) Date: Wed, 27 Sep 2000 18:10:52 -0400 (EDT) From: "Xiang(Simon) Wang" To: CHEMISTRY@ccl.net Subject: ERROR Message in Charmm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I got the following error message when reading a protein structure solvated by a water droplet model: **** ERROR **** A COUNTER VARIABLE HAS EXCEEDED ITS MAXIMUM ALLOWABLE VALUE. EXECUTION WILL BE TERMINATED. THE CURRENT COUNTER VARIABLES AND THEIR MAXIMUM ALLOWED VALUES ARE: NSEG = 5 MAXSEG = 1000 NATOM = 42454 MAXA = 25140 NBOND = 42520 MAXB = 25140 NTHETA = 25666 MAXT = 25140 NPHI = 20579 MAXP = 50280 NIMPHI = 1333 MAXIMP = 9200 NNB = 0 MAXNB = 17200 NDON = 896 MAXPAD = 8160 NACC = 12322 MAXPAD = 8160 NRES = 12062 MAXRES = 14000 NATC = 193 MAXATC = 500 NCB = 225 MAXCB = 1500 NCT = 554 MAXCT = 15500 NCP = 662 MAXCP = 3000 NCI = 65 MAXCI = 600 NCH = 0 MAXCH = 3200 NCN = 5565 MAXCN = 20000 I notice that the number of atoms and bonds has exceeded the maximum limit. Does it mean I reach the calculation capacity of Charmm? Any advices and suggestions are highly appreciated. Xiang WANG From chemistry-request@server.ccl.net Wed Sep 27 19:08:22 2000 Received: from relay1.scripps.edu (relay1.scripps.edu [137.131.200.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA03070 for ; Wed, 27 Sep 2000 19:08:22 -0400 Received: from chagall.scripps.edu (chagall.scripps.edu [137.131.252.60]) by relay1.scripps.edu (8.11.0/TSRI-4.1r) with ESMTP id e8RN6Jl25979; Wed, 27 Sep 2000 16:06:19 -0700 (PDT) Received: from localhost (salsb@localhost) by chagall.scripps.edu (8.9.2/TSRI-3.0) with SMTP id QAA1103997; Wed, 27 Sep 2000 16:06:19 -0700 (PDT) Date: Wed, 27 Sep 2000 16:06:19 -0700 (PDT) From: Fred Salsbury X-Sender: salsb@chagall To: "Xiang(Simon) Wang" cc: CHEMISTRY@ccl.net Subject: Re: CCL:ERROR Message in Charmm In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII short answer --- yes you have exceeded the capacity in your version of charmm easy fix -- charmm can be installed in a variety of sizes, you have it either installed at medium or small.. try large. Large defintly can handle 42000 atoms, and I think has a limit of 62000 atoms. Fred salsb@scripps.edu On Wed, 27 Sep 2000, Xiang(Simon) Wang wrote: > Dear CCLers: > > I got the following error message when reading a protein structure > solvated by a water droplet model: > > **** ERROR **** A COUNTER VARIABLE HAS EXCEEDED ITS MAXIMUM ALLOWABLE > VALUE. > EXECUTION WILL BE TERMINATED. > THE CURRENT COUNTER VARIABLES AND THEIR MAXIMUM ALLOWED VALUES ARE: > > NSEG = 5 MAXSEG = 1000 NATOM = 42454 MAXA = 25140 NBOND = 42520 MAXB = > 25140 > NTHETA = 25666 MAXT = 25140 NPHI = 20579 MAXP = 50280 NIMPHI = 1333 MAXIMP > = 9200 > NNB = 0 MAXNB = 17200 NDON = 896 MAXPAD = 8160 NACC = 12322 MAXPAD = 8160 > NRES = 12062 MAXRES = 14000 NATC = 193 MAXATC = 500 NCB = 225 MAXCB = 1500 > NCT = 554 MAXCT = 15500 NCP = 662 MAXCP = 3000 NCI = 65 MAXCI = 600 > NCH = 0 MAXCH = 3200 NCN = 5565 MAXCN = 20000 > > I notice that the number of atoms and bonds has exceeded the maximum > limit. Does it mean I reach the calculation capacity of Charmm? > > Any advices and suggestions are highly appreciated. > > Xiang WANG > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >