From chemistry-request@server.ccl.net Mon Sep 25 01:02:10 2000 Received: from dont.csc.cuhk.edu.hk (root@dont.csc.cuhk.edu.hk [137.189.6.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA28728 for ; Mon, 25 Sep 2000 01:02:09 -0400 Received: from l (dialup4-008.csc.cuhk.edu.hk [137.189.211.8]) by dont.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id NAA15837 for ; Mon, 25 Sep 2000 13:01:39 +0800 (HKT) Message-ID: <004e01c026ad$c680c760$06d3bd89@l> Reply-To: "Kiniu WONG Kin-Yiu" From: "Kiniu WONG Kin-Yiu" To: Subject: (summary) can CISD be tested by "stable" or "stable=opt" in Gaussian? Date: Mon, 25 Sep 2000 13:02:08 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, Recently, I got the answer from the reply of official Gaussian Inc. . Actually, once the HF wavefucntion is stabilised, then its corresponding CI wavefunction should be stable also. So, now the question is just how we could use the stabilised HF wavefunction to continue calculating CI energy. Here is the reply from Gaussian: > This job needs to be done in two steps: > > %chk=ozone > #p UHF 6-31G(d) SCF=(Tight, direct) Stable=Opt MaxDisk=2GB > > ozone CISD energy stable optimizaiton? > > 0 1 > O > O 1 1.272 > O 2 1.272 1 116.8 > > --link1-- > %chk=ozone > #p UCISD/6-31G(d) SCF=(Tight, direct) guess=read geom=allcheck > symm=noscf > > > > Adding SYMM=NoSCF in the second step is critical, since it preserves the > relaxing of the symmetry constraints, which is what STABLE=OPT did. > Without it, you just get back the unoptimized wavefunction. > > -- > Joseph Ochterski, Ph.D > Senior Customer Service Scientist > help@gaussian.com > Finally, I would like to thanks all who have replied me and concerning this question! Thank you! Regards, Kiniu WONG Kin-Yiu Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk From chemistry-request@server.ccl.net Mon Sep 25 01:23:47 2000 Received: from dont.csc.cuhk.edu.hk (root@dont.csc.cuhk.edu.hk [137.189.6.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA28802 for ; Mon, 25 Sep 2000 01:23:46 -0400 Received: from l (dialup4-008.csc.cuhk.edu.hk [137.189.211.8]) by dont.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id NAA19451 for ; Mon, 25 Sep 2000 13:23:20 +0800 (HKT) Message-ID: <006001c026b0$ce775300$06d3bd89@l> Reply-To: "Kiniu WONG Kin-Yiu" From: "Kiniu WONG Kin-Yiu" To: Subject: (Gaussian) any basis function for ab initio Hartree-Fock calculation could highly reduce the computation time? Date: Mon, 25 Sep 2000 13:23:43 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, Since the molecules I'm now investigating needs huge computational power, and my group still want to use ab initio Hartree-Fock caluclation to compute it, now I'm using the basis function 6-31G(d), so is there another basis function which could reduce the CPU time but its accuracy is still comparable with that of 6-31G(d)?? Recently, I've found there are ECP basis functions, such as CEP-31G, CEP-121G and LanL2DZ etc, could highly reduce the CPU time, but my question is whether they are accurate? Anyone has used them before? Do they give satisfactory results? What are the main differences between all theses ECP functions? Moreover, the most important is: Which ECP basis function is the best overall?? Thanks. Regards, Kiniu WONG Kin-Yiu Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk From chemistry-request@server.ccl.net Mon Sep 25 09:13:52 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 JAA31656 for ; Mon, 25 Sep 2000 09:13:49 -0400 Received: from l (dialup4-002.csc.cuhk.edu.hk [137.189.211.2]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id VAA10545 for ; Mon, 25 Sep 2000 21:13:35 +0800 (HKT) Message-ID: <003701c026f2$7d884e80$09d3bd89@l> Reply-To: "Kiniu WONG Kin-Yiu" From: "Kiniu WONG Kin-Yiu" To: Subject: Is anion energy of every molecule MUST be LOWER than that of neutral one? Cation energy GREATER than neutral energy? Date: Mon, 25 Sep 2000 21:14:04 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Hi all, I've learned we could estimate the value of HOMO eigen energy and LUMO eigen energy by calculating the value of Ionization Energy (IE) and Electron Affinity (EA) respectively. We could obtain HOMO = E(cation) - E(neutral) and LUMO = E(neutral) - E(anion). So, I believe that E(cation) > E(neutral) > E(anion). However, when I calculated IE and EA of molecule Alq3 (or Gaq3) by Hartree-Fock (Gaussian 98), surprisingly the value of E(anion) > E(neutral) with stabilised wavefunction of 6-31G(d). I don't know why. Is it just because the upper bound of E(anion) is much higher than that of E(neutral), so finally E(anion) > E(neutral)? Or any other reasons? Although, when I changed the basis function to be either 6-31+G(d) (diffuse function special for anion) or LanL2DZ (ECP basis function) then both give E(anion) < E(neutral), however, the computed LUMO ( E(neutral) - E(anion) ) is much smaller than that of the experiment. How could I solve this problem if I still use Hartree-Fock (HF) ? Any suggestions? Since we know HF gives us upper bound of the calculated energy, but we don't know whether DFT gives us the upper bound or not, so my group still prefers to use HF. Anyway, could this kind of problem be solved by DFT? If so, why could DFT handle this kind of computation, but HF couldn't? Once you think details of Alq3 or Gaq3, such as their structures, experimental or computational HOMO & LUMO, could help you answer my question, I am very pleased to give you at once. Thanks for any help in advance! Regards, Kiniu WONG Kin-Yiu Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk From chemistry-request@server.ccl.net Mon Sep 25 11:16:54 2000 Received: from myamlak.ch.uj.edu.pl (myamlak.ch.uj.edu.pl [149.156.71.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA32142 for ; Mon, 25 Sep 2000 11:16:41 -0400 Received: from localhost (borowski@localhost) by myamlak.ch.uj.edu.pl (8.9.3/8.9.3) with ESMTP id RAA19209 for ; Mon, 25 Sep 2000 17:17:15 +0200 (MET DST) Date: Mon, 25 Sep 2000 17:17:15 +0200 (MET DST) From: Tomasz Borowski X-Sender: borowski@myamlak.ch.uj.edu.pl To: chemistry@ccl.net Subject: Summary: EPR for TM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All! A month ago I posed the folowing question: Does anyone know a good review paper (book, web site etc.) considering EPR phenomena for Transition Metal ions and their complexes? I'm mostly interested in the theory of it. I've got four answers, that I give below. I'd like to thanks all these nice people who found time to respond. Kind regards, Tomek Borowski 1. Yang Fann wrote: You may find these books useful: Abragam, A and Bleaney, B. (1970) "Electronic paramagnetic resonance of transition ions". Clarson Press, Oxford "Transition Ion Electron Paramagnetic Resonance" by J.R. Pilbrow (1990), Clarson Press, Oxford 2. Serguei Patchkovskii wrote: The classical (but still one of the very best) reference is: A. Abragam and B. Bleaney, "Electron Paramagnetic Resonance of Transition Ions", Clarendon Press, Oxford, 1970. Another very good reference is: W. Weltner Jr. "Magnetic Atoms and Molecules", Dover, New York, 1983. The physicist's viewpoint on EPR theory is best covered by: J.E. Harriman, "Theoretical Foundations of Electron Spin Resonance", Academic Press, New York, 1978 You may also find http://www.cobalt.chem.ucalgary.ca/ps/posters/ to be of some interest. 3. Angelo Vargas wrote: try "EPR of exchange coupled systems" Bencini, Gatteschi, Springer Verlag 4. Marketa Munzarova wrote: I think there is not a good review on these calculations (there have not been that many), but in our recent paper on the calculations of EPR hyperfine coupling in TM complexes (*) we have given all references known to us. I am also aware of some literature on the calculations of g-tensors in TM systems. * M. Munzarova nd M. Kaupp, J. Phys. Chem. A 1999, 103, 9966-9983. From chemistry-request@server.ccl.net Mon Sep 25 11:42:51 2000 Received: from mail2.zrz.tu-berlin.de (mail2.zrz.TU-Berlin.DE [130.149.4.14]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA32252 for ; Mon, 25 Sep 2000 11:42:50 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.16) id 13daOq-0001oW-00; Mon, 25 Sep 2000 17:42:36 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.16) id 13daOp-0002lA-00; Mon, 25 Sep 2000 17:42:35 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de Message-Id: In-Reply-To: <003701c026f2$7d884e80$09d3bd89@l> References: <003701c026f2$7d884e80$09d3bd89@l> Date: Mon, 25 Sep 2000 17:42:33 +0200 To: "Kiniu WONG Kin-Yiu" From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:Is anion energy of every molecule MUST be LOWER than that of neutral one? Cation energy GREATER than neutral energy? Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" In principle, E(anion) must be lower then E(neutral), since otherwise the extra electron might decide to go away: there is always the possibility to describe the "anion" as Neutral + electron at rest, far away whose energy is E(neutral). (In other words, either the neutral binds another electron or it doesn't) However, if you have localized basis functions, you cannot describe an electron far away, and hence E(anion) might be larger than E(neutral). If you enlarge the basis set, then E(anion) will either become identical to E(neutral) (in this case the neutral does not bind an electron), or E(anion) might become lower than E(neutral), in which case there is possibly an electron affinity. Something similar holds for the cation vs. neutral energy, except that there is a large electrostatic term which makes it unlikely that E(cation) can be smaller than E(neutral), even in approximate calculations. -- +---------------------------------+------------------------------------+ | Prof. Christoph van Wullen | Tele-Fon (+49) (0)30 314 27870 | | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Strasse des 17. Juni 135 | eMail: | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.DE | +---------------------------------+------------------------------------+ From chemistry-request@server.ccl.net Mon Sep 25 11:57:42 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA32359 for ; Mon, 25 Sep 2000 11:57:42 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA21433; Mon, 25 Sep 2000 11:57:26 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 25 Sep 2000 11:57:28 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G1G00N3G9IAUY@lvlmail.unitedcatalysts.com>; Mon, 25 Sep 2000 11:54:10 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Mon, 25 Sep 2000 11:55:55 -0400 Content-return: allowed Date: Mon, 25 Sep 2000 11:55:55 -0400 From: "Shobe, Dave" Subject: RE: Is anion energy of every molecule MUST be LOWER than that of neutral one? Cation energy GREATER than neutral energy? To: "'Kiniu WONG Kin-Yiu'" , chemistry@ccl.net Message-id: <157A51F55AAAD3119CD70008C7B1629D6385A2@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=big5 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA32360 I'm not sure what the "q" in "Alq3" and "Gaq3" represents, but the inequality E(neutral) > E(anion) is *not* generally true. I.e. there are neutral species that don't "want" another electron. In which case, you'll never see the anion in the lab, since A- --> A + e- is a (nearly at least) barrierless process. Even some of the alkyl radicals fall into this category, so the above inequality is not even true for all open-shell E(neutral). In calculations, you will get an "energy" for unbound anions (anions where A- --> A + e- is a favorable reaction), but this is a result of the finite basis set not allowing the electron to "escape" from the rest of the anion. I would expect calculations of unbound anions to show the following characteristics: 1. E(anion) > E(neutral) 2. Unusual sensitivity of E(anion) to the addition of diffuse functions 3. High occupancy of the diffuse functions. On a related note, E(dianion) is generally >> E(anion). --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Any opinions herein are not necessarily representative of Süd-Chemie. -----Original Message----- From: Kiniu WONG Kin-Yiu [mailto:kyiwong@phy.cuhk.edu.hk] Sent: Monday, September 25, 2000 9:14 AM To: chemistry@ccl.net Subject: CCL:Is anion energy of every molecule MUST be LOWER than that of neutral one? Cation energy GREATER than neutral energy? Hi all, I've learned we could estimate the value of HOMO eigen energy and LUMO eigen energy by calculating the value of Ionization Energy (IE) and Electron Affinity (EA) respectively. We could obtain HOMO = E(cation) - E(neutral) and LUMO = E(neutral) - E(anion). So, I believe that E(cation) > E(neutral) > E(anion). However, when I calculated IE and EA of molecule Alq3 (or Gaq3) by Hartree-Fock (Gaussian 98), surprisingly the value of E(anion) > E(neutral) with stabilised wavefunction of 6-31G(d). I don't know why. Is it just because the upper bound of E(anion) is much higher than that of E(neutral), so finally E(anion) > E(neutral)? Or any other reasons? Although, when I changed the basis function to be either 6-31+G(d) (diffuse function special for anion) or LanL2DZ (ECP basis function) then both give E(anion) < E(neutral), however, the computed LUMO ( E(neutral) - E(anion) ) is much smaller than that of the experiment. How could I solve this problem if I still use Hartree-Fock (HF) ? Any suggestions? Since we know HF gives us upper bound of the calculated energy, but we don't know whether DFT gives us the upper bound or not, so my group still prefers to use HF. Anyway, could this kind of problem be solved by DFT? If so, why could DFT handle this kind of computation, but HF couldn't? Once you think details of Alq3 or Gaq3, such as their structures, experimental or computational HOMO & LUMO, could help you answer my question, I am very pleased to give you at once. Thanks for any help in advance! Regards, Kiniu WONG Kin-Yiu Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk -= 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 From chemistry-request@server.ccl.net Mon Sep 25 12:23:51 2000 Received: from narnia2.rutgers.edu (0@narnia2.rutgers.edu [165.230.180.158]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA32545 for ; Mon, 25 Sep 2000 12:23:51 -0400 Received: from eden.rutgers.edu (molly.envsci.rutgers.edu [165.230.5.148]) by narnia2.rutgers.edu (8.8.8/8.8.8) with ESMTP id MAA03878 for ; Mon, 25 Sep 2000 12:23:32 -0400 (EDT) Message-ID: <39CF7FD1.3088F4A@eden.rutgers.edu> Date: Mon, 25 Sep 2000 12:39:45 -0400 From: "Mary O'Connor" X-Mailer: Mozilla 4.08 [en] (Win98; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re:Two summaries and an apology Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To all CCLers: The first question I asked was regarding calculating heats of formation. (This seems to be a popular question!) 1.) In regards to using AM1-although this is not an ab initio method, it still gives good results, and it was suggested that I use the calculated heat of formation of the hydronium ion in my equations. 2.) Volume 15 of Reviews in Computational Chemistry has a great article on calculating heats of formation. I purchased a copy. On my question regarding the evolution of Gaussian basis sets: 1.) I have ordered a book which was suggested, and will review it when I read it. (The title escapes me at this moment, and I cannot find the original print-out of the reply). 2.) Several articles were cited: A.J. Sadlej, who authored two papers: Collec. Czech. Chem. Comm. 53, 1995 (1988) and Theor. Chim. Acta 79, 123 (1992) My thanks to everyone who responded to both of my questions. I can only offer an apology for the tardiness of my summaries and the explanation that I have an eye disease which has made me legally blind, so it takes me a LONG time to read things and get around to a reply. I promise to give prompt replies and summaries in the future. Thanks for your patience. Mary O'Connor Doctoral Candidate Rutgers University New Brunswick, NJ From chemistry-request@server.ccl.net Mon Sep 25 14:35:53 2000 Received: from uscmail.usc.es (uscmail.usc.es [193.144.75.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA00348 for ; Mon, 25 Sep 2000 14:35:47 -0400 Received: from qfcronos (qfcronos.usc.es [193.144.74.154]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id UAA12922 for ; Mon, 25 Sep 2000 20:35:47 +0200 (MET DST) Message-ID: <004201c0271f$af94ae00$9a4a90c1@usc.es> From: =?iso-8859-1?Q?Jes=FAs_Rodr=EDguez_Otero?= To: Subject: Mayer indices Date: Mon, 25 Sep 2000 20:37:40 +0200 Hi all !! I need information about Mayer indices: how comput them (if possible = with gaussian) and their capability to analize the hydrogen bond = strenght. Is other index more efficient to study hydrogen bond strenght?? Thanks From chemistry-request@server.ccl.net Mon Sep 25 15:28:38 2000 Received: from www0j.netaddress.usa.net (www0j.netaddress.usa.net [204.68.24.39]) by server.ccl.net (8.8.7/8.8.7) with SMTP id PAA00604 for ; Mon, 25 Sep 2000 15:28:38 -0400 Received: (qmail 12156 invoked by uid 60001); 25 Sep 2000 19:28:38 -0000 Message-ID: <20000925192838.12155.qmail@www0j.netaddress.usa.net> Received: from 204.68.24.39 by www0j for [208.17.43.2] via web-mailer(34WB1.4.03) on Mon Sep 25 19:28:38 GMT 2000 Date: 25 Sep 00 14:28:38 CDT From: Goutam Das To: CHEMISTRY@ccl.net Subject: G94/ Win98 problems X-Mailer: USANET web-mailer (34WB1.4.03) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id PAA00605 Dear CCLers: I am constantly getting the bogus error message (at intervals of about 5 secs) when running a gaussian 94w job on a PC using windows 98. I have to hit ignore each time the message comes up until the job terminates. The job terminates fine, and so I guess it is a software conflict. Any clues anyone? Goutam Das Research Scientist BetzDearborn division of Hercules The Woodlands, TX 77380 goutam.das@betzdearborn.com GOUTAM DAS Research Scientist, BetzDearborn div of Hercules 9669 Grogan's Mill Road THE WOODLANDS, TX 77380, USA # 281.367.6201// 425/409 gammadas@telis.org & gammadas@netscape.net ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://home.netscape.com/webmail From chemistry-request@server.ccl.net Mon Sep 25 16:55:04 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 QAA00899 for ; Mon, 25 Sep 2000 16:55:04 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id NAA14909 for ; Mon, 25 Sep 2000 13:50:12 -0700 (PDT) Received: from dial11.msi.com(146.202.9.111) by mailhost.msi.com via smap (V2.0) id xmaa14884; Mon, 25 Sep 00 13:49:49 -0700 Message-Id: <4.3.2.7.0.20000924230539.00ab0630@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Sun, 24 Sep 2000 23:06:49 -0700 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI Workshop on Catalyst Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding a 2-day "Pharmacophore and 3D Database Techniques Workshop." 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 Mon Sep 25 23:09:54 2000 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA02464 for ; Mon, 25 Sep 2000 23:09:54 -0400 Received: from verdun.ks.uiuc.edu (verdun.ks.uiuc.edu [130.126.120.129]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id WAA13583 for ; Mon, 25 Sep 2000 22:09:50 -0500 (CDT) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.9.1b+Sun/8.9.1) with ESMTP id WAA01757 for ; Mon, 25 Sep 2000 22:09:49 -0500 (CDT) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Mon, 25 Sep 2000 22:09:49 -0500 (CDT) From: Jim Phillips To: chemistry@server.ccl.net Subject: NAMD 2.2b3 Release Announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, This should be the last beta before 2.2 final. Please try it out, in particular the new port to Windows. -Jim +--------------------------------------------------------------------+ | | | NAMD 2.2b3 Release Announcement | | | +--------------------------------------------------------------------+ September 25, 2000 The Theoretical Biophysics Group at the University of Illinois is proud to announce the public release of a new version of NAMD, a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code. NAMD development is supported by the NIH National Center for Research Resources. NAMD 2.2b3 has several advantages over NAMD 2.1: - New ports to the IBM RS/6000 SP and Windows NT. - Parallelized particle mesh Ewald FFT and reciprocal space sum with demonstrated scaling to 128 processors for large systems. - Release binaries contain FFTW (under special license) for better serial performance when using particle mesh Ewald. - Much faster minimizer based on conjugate gradient method, also more stable when dealing with very bad initial contacts. - Improved load balancer with demonstrated scaling to over 1024 processors for large cutoff systems. This is a beta release! Please be on the lookout for bugs, memory leaks, and instabilities of all kinds and report them immediately. NAMD is available from http://www.ks.uiuc.edu/Research/namd/. The Theoretical Biophysics group encourages NAMD users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. Questions or comments may be directed to namd@ks.uiuc.edu. We are eager to hear from you, and thank you for using our software!