From chemistry-request@server.ccl.net Wed Sep 6 02:58:16 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 CAA07472 for ; Wed, 6 Sep 2000 02:58:14 -0400 Received: from l (dialup4-002.csc.cuhk.edu.hk [137.189.211.2]) by dont.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id OAA04715 for ; Wed, 6 Sep 2000 14:58:03 +0800 (HKT) Message-ID: <00ba01c017cf$e05e00e0$02d3bd89@l> Reply-To: "Kiniu WONG Kin-Yiu" From: "Kiniu WONG Kin-Yiu" To: Subject: G98: can "CISD" be tested by "STABLE" or "STALE=OPT" ? Date: Wed, 6 Sep 2000 14:58:27 +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 Disposition-Notification-To: "Kiniu WONG Kin-Yiu" X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, After inputting # UCISD/6-31G(d) SCF=Tight Stable in Gaussian 98 (for workstation), I found that this input is the same as this one: # UHF/6-31G(d) SCF=Tight Stable That is G98 only calculates HF energy not the CI energy instead. Then it tests whether the HF (not CI)wavefunction is stable or not. So my question is: can "CISD" be tested by "STABLE" or "STALE=OPT" ? If yes, what should I input? Thanks in advance. Best 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 Wed Sep 6 07:35:12 2000 Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA09636 for ; Wed, 6 Sep 2000 07:35:12 -0400 Received: from wocx61.chemie.uni-wuerzburg.de (root@wocx61.chemie.uni-wuerzburg.de [132.187.64.61]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.02) with ESMTP id NAA18677 for ; Wed, 6 Sep 2000 13:35:01 +0200 (MET DST) Received: from chemie.uni-wuerzburg.de (rummey@localhost [127.0.0.1]) by wocx61.chemie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-C-1.0) with ESMTP id NAA16633 for ; Wed, 6 Sep 2000 13:35:02 +0200 Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <39B62BE5.C450139E@chemie.uni-wuerzburg.de> Date: Wed, 06 Sep 2000 13:35:01 +0200 From: Christian Rummey X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.4.0-test3 i686) X-Accept-Language: de, en MIME-Version: 1.0 To: "CHEMISTRY@ccl.net" Subject: SYBYL-mailing list again. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear colleagues, some time ago at this forum, i asked about the existence of a mailing list concerning the programm-package SYBYL from tripos inc.. unfortunately i only recieved messages asking for the replies i recieved. as far as i know at the moment, there seems to be no such list, at least not an active one. this may be due to the sometimes very different fields tripos users are working in, so a list with ppl working on similar problems may be not too easy to create, but also because tripos itself offers proffessional support, which however is not an option for everyone, due to the cost of this service. i remember to have recieved a message from a ccl-reader, who suggested to open such a list himself, which seems to be a good idea to me (i am really sorry, i lost your adress!). i'd create a such a list-bot myself, but my time here (and maybe my time working with sybyl) seems rather limited, so this might not be the best option right now. maybe we should also look up for a kind of "message-board", wich are freely available in the internet. any further comments, or better: volunteers to admin a list or message-board are welcome! thanks for your time, c. -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Wed Sep 6 08:04:31 2000 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA09813 for ; Wed, 6 Sep 2000 08:04:31 -0400 Received: from dcu.ie (136.206.86.63) by hawk.dcu.ie (5.0.047) id 3972E2C40008E1B0 for chemistry@ccl.net; Wed, 6 Sep 2000 13:04:35 +0100 Message-ID: <39B632C6.8762DB03@dcu.ie> Date: Wed, 06 Sep 2000 13:04:22 +0100 From: Dermot Brougham Organization: DCU X-Mailer: Mozilla 4.73 [en] (Win95; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Calculations on quantum dots? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A very general question: Have people calculated the electronic states of the interacting electrons in a quantum dot from first principles. Or, if there have been no ab initio calculations, other more "approximate" methods would be interesting. A citation search throws up a lot of stuff, which as an outsider I cannot prune down. So my question is; what are the key papers and who are the key people, or has the area been reviewed? Any suggestions would be of great help, I will summarise, if asked. Dermot Dr. Dermot Brougham, School of Chemical Sciences, Dublin City University, Dublin 9, Ireland. dermot.brougham@dcu.ie From chemistry-request@server.ccl.net Tue Sep 5 11:34:14 2000 Received: from hotmail.com (f135.law4.hotmail.com [216.33.149.135]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA04359 for ; Tue, 5 Sep 2000 11:34:13 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 5 Sep 2000 08:31:54 -0700 Received: from 146.9.4.129 by lw4fd.law4.hotmail.msn.com with HTTP; Tue, 05 Sep 2000 15:31:54 GMT X-Originating-IP: [146.9.4.129] From: "lv tun" To: pdb-l@rcsb.org Cc: CHEMISTRY@ccl.net Subject: anyone got CSO rtf file? Date: Tue, 05 Sep 2000 15:31:54 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 05 Sep 2000 15:31:54.0651 (UTC) FILETIME=[6B99E6B0:01C0174E] need a residue topology file entry for CSO residue for the Charmm, the SG atom simply not presented in the parameter file. The CSO entry is : anyone can help me? HETATM 631 N CSO A 67 -5.592 35.104 36.196 1.00 21.63 HETATM 632 CA CSO A 67 -5.820 36.586 36.054 1.00 25.02 HETATM 633 CB CSO A 67 -7.107 36.918 35.255 1.00 24.17 HETATM 634 SG CSO A 67 -7.179 36.229 33.600 1.00 30.05 HETATM 635 C CSO A 67 -5.854 37.365 37.409 1.00 25.04 HETATM 636 O CSO A 67 -5.311 36.884 38.393 1.00 26.66 HETATM 637 OD CSO A 67 -6.823 37.535 32.719 1.00 26.25 HETATM 638 1HN CSO A 67 -4.857 34.622 35.718 1.00 -1.00 HETATM 639 HD CSO A 67 -6.950 37.349 31.780 1.00 -1.00 _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. Share information about yourself, create your own public profile at http://profiles.msn.com. From chemistry-request@server.ccl.net Tue Sep 5 12:11:26 2000 Received: from berzerk.gpcc.itd.umich.edu (smtp@berzerk.gpcc.itd.umich.edu [141.211.2.162]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA04505 for ; Tue, 5 Sep 2000 12:11:26 -0400 Received: from qix.gpcc.itd.umich.edu (smtp@qix.gpcc.itd.umich.edu [141.211.2.152]) by berzerk.gpcc.itd.umich.edu (8.8.8/4.3-mailhub) with ESMTP id MAA23189 for ; Tue, 5 Sep 2000 12:11:11 -0400 (EDT) Received: from localhost (brupalf@localhost) by qix.gpcc.itd.umich.edu (8.8.8/5.1-client) with ESMTP id MAA22843 for ; Tue, 5 Sep 2000 12:11:11 -0400 (EDT) Precedence: first-class Date: Tue, 5 Sep 2000 12:11:10 -0400 (EDT) From: Bruce Allan Palfey X-Sender: brupalf@qix.gpcc.itd.umich.edu To: CHEMISTRY@ccl.net Subject: AM1, PM3, and radicals In-Reply-To: <002601c016e8$67acb750$b4297986@chem.wsu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Can anyone tell me if the energies obtained from semiempirical calculations, especially the AM1 and PM3 methods, are reliable for radicals, including radical anions? Can they be compared to energies of corresponding singlet compounds in a meaningful way? References would be appreciated. Thanks in advance. Bruce Palfey University of Michigan Department of Biological Chemistry Ann Arbor, MI 48109-0606 From chemistry-request@server.ccl.net Wed Sep 6 04:53:09 2000 Received: from oc30.uni-paderborn.de (oc30.uni-paderborn.de [131.234.240.90]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA08219 for ; Wed, 6 Sep 2000 04:53:08 -0400 Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (SGI-8.9.3/8.9.3) with ESMTP id LAA31580 for ; Wed, 6 Sep 2000 11:05:06 +0200 (CEST) Date: Wed, 6 Sep 2000 11:05:06 +0200 From: Christian Pilger To: CCL Subject: CoMFA In-Reply-To: <006201c0141d$45f587e0$0f422780@nilu.no> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CClers, I generated an alignment for the compounds of my dataset which I want to use for CoMFA. How should the grid-points be treated that are positioned within the common volume of the aligned structures ? Many programs simply use a maximum cutoff-value, keeping these grid points and including them into the statistical analysis. However, wouldn't it be more reasonable to exclude such grid points at all ? Regards, Christian From chemistry-request@server.ccl.net Wed Sep 6 09:05:03 2000 Received: from gate.syntem-sa.fr (gate.syntem-sa.fr [146.19.248.65]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10236 for ; Wed, 6 Sep 2000 09:05:02 -0400 Received: (from uucp@localhost) by gate.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) id PAA73478 for ; Wed, 6 Sep 2000 15:02:01 +0200 (MDT) Received: from victoria.syntem-sa.fr(10.0.0.44) by gate.syntem-sa.fr via smap (4.1) id xma172933; Wed, 6 Sep 00 15:01:43 +0200 Received: from syntem.eerie.fr (localhost [127.0.0.1]) by victoria.syntem-sa.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id PAA20068; Wed, 6 Sep 2000 15:03:57 +0200 (MDT) Sender: dturner@syntem.eerie.fr Message-ID: <39B640BD.433D45D7@syntem.eerie.fr> Date: Wed, 06 Sep 2000 15:03:57 +0200 From: David Turner Organization: Computational Drug Design, Syntem X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Christian Pilger , chemistry@ccl.net Subject: Re: CCL:CoMFA References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Christian I don't think there's a right answer to this - possibly it is best to try both and determine whether there is any information change when using the different approaches ie as reflected in the PLS results. My experience is that it usually doesn't matter whether you include or exclude these points. Alternatively, you could try CoMSIA which has smoother Gaussian-based distance potentials than the Lennard-Jones 6-12 and no possibility for singularities. Also, for steric so-called "fields" indicator variables seem to work just as well. This is because the LJ potential is very small (low variance) once you move a little way from the vdw surface while the high variance variables, to which PLS is sensitive, are concentrated close to the surfaces. David Turner Christian Pilger wrote: > > Dear CClers, > > I generated an alignment for the compounds of my dataset which I > want to use for CoMFA. How should the grid-points be treated that are > positioned within the common volume of the aligned structures ? Many > programs simply use a maximum cutoff-value, keeping these grid points and > including them into the statistical analysis. However, wouldn't it be > more reasonable to exclude such grid points at all ? > > Regards, > > Christian > -- **************************************************************** David Turner Synt:em Senior Modeling Scientist Parc Scientifique G.Besse Computational Drug Discovery 30000 Nimes email: dturner@syntem.eerie.fr France Tel: +33 (0)4 66 04 86 66 Fax: +33 (0)4 66 04 86 67 **************************************************************** Discover New Drugs, Discover Synt:em http://www.syntem.com **************************************************************** From chemistry-request@server.ccl.net Wed Sep 6 09:31:00 2000 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10434 for ; Wed, 6 Sep 2000 09:30:59 -0400 Received: from silyl (silyl.nist.gov [129.6.194.163]) by email.nist.gov (8.9.3/8.9.3) with SMTP id JAA16806 for ; Wed, 6 Sep 2000 09:30:48 -0400 (EDT) Message-Id: <3.0.5.32.20000906093031.00a03220@mailserver.nist.gov> X-Sender: rdj3@mailserver.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Wed, 06 Sep 2000 09:30:31 -0400 To: CHEMISTRY@ccl.net From: Russ Johnson Subject: re:AM1, PM3, and radicals Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Hello, The Computational Chemistry Comparison and Benchmark Database (CCCBDB) has over 70 radicals species with calculations performed at AM1 and PM3. You can compare atomization energies or other reactions and see how well those methods perform versus experiment or versus ab initio methods. The URL is: http://srdata.nist.gov/cccbdb/ Unfortunately there are no anions in the CCCBDB yet. 0000,0000,ffffDr. Russell D. Johnson III Research Chemist National Institute of Standards and Technology Computational Chemistry Group 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice 301+975-2513 fax 301+869-4020 email: russell.johnson@nist.gov From chemistry-request@server.ccl.net Wed Sep 6 11:25:38 2000 Received: from mail.rpi.edu (root@mail.rpi.edu [128.113.100.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11055 for ; Wed, 6 Sep 2000 11:25:38 -0400 Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail.rpi.edu (8.9.3/8.9.3) with SMTP id LAA174902 for ; Wed, 6 Sep 2000 11:25:25 -0400 Message-ID: <39B660C8.1B39@rpi.edu> Date: Wed, 06 Sep 2000 11:20:41 -0400 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: SYBYL List Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Folks, There was a text-only SYBYL mail exploder resident on two of our computers (sequentially): quant.chem.rpi.edu was a Sun 4/330 that is no longer functional, and extreme.chem.rpi.edu (an SGI Indigo II) then hosted the list for a while a number of years ago. This machine has subsequently been taken out of that kind of service due to other priorities, and the list was not transferred to another system at that time due to low usage. Perhaps it's time to get something going again. Curt Breneman RPI Chemistry From chemistry-request@server.ccl.net Wed Sep 6 11:50:08 2000 Received: from galileu.dqfex.ufpe.br (root@galileu.dqfex.ufpe.br [150.161.40.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11179 for ; Wed, 6 Sep 2000 11:49:26 -0400 Received: from dqfex.ufpe.br (danon.dqf.ufpe.br [150.161.5.125]) by galileu.dqfex.ufpe.br (8.9.3/8.8.7) with ESMTP id MAA04407 for ; Wed, 6 Sep 2000 12:48:19 -0300 Message-ID: <39B667AA.AE1F63E3@dqfex.ufpe.br> Date: Wed, 06 Sep 2000 12:50:02 -0300 From: Wagner Faustino X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: lanthanides Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Wagner Faustino wrote: > Dear CCLers, > > Does anybody know where can I find a complete slater or hydrogenic > basis > set for lanthanides ions? > > Best Regards, > > Wagner Faustino > DQF - LQTC/BSTR - UFPE From chemistry-request@server.ccl.net Wed Sep 6 12:02:04 2000 Received: from galileu.dqfex.ufpe.br (root@galileu.dqfex.ufpe.br [150.161.40.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA11278 for ; Wed, 6 Sep 2000 12:02:01 -0400 Received: from dqfex.ufpe.br (xaxado.dqf.ufpe.br [150.161.5.235]) by galileu.dqfex.ufpe.br (8.9.3/8.8.7) with ESMTP id NAA04448 for ; Wed, 6 Sep 2000 13:00:51 -0300 Message-ID: <39B669D4.7DDC6033@dqfex.ufpe.br> Date: Wed, 06 Sep 2000 12:59:16 -0300 From: Sidney Ramos de Santana X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en,en-US,pt-BR MIME-Version: 1.0 To: CCL List Subject: Problems with TMS! Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have been tring to obtain magnetic shielding constants to TMS with bellow Route Section: #T MP2=Semidirect/GEN NMR SCF=Direct Transformation=Semidirect I am using Ahlrich pTZV basis set but the Gaussian 98 stop, with error in the Link L906 and write: "Discarding MO integrals File extend in NtrExt1 Failed" Why this error if the job is Semidirect? Thanks for any Help! Best Regards! Sidney Ramos DQF - CCEN - UFPE From chemistry-request@server.ccl.net Wed Sep 6 14:18:21 2000 Received: from prserv.net (out1.prserv.net [32.97.166.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA11809 for ; Wed, 6 Sep 2000 14:18:20 -0400 From: jmmckel@attglobal.net Received: from attglobal.net ([32.101.104.5]) by prserv.net (out1) with SMTP id <2000090618172025200rb2i0e>; Wed, 6 Sep 2000 18:17:20 +0000 Message-ID: <39B689FF.C31DC6B9@attglobal.net> Date: Wed, 06 Sep 2000 13:16:31 -0500 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Jaguar V4.0/Linux Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello! Are there any instances where people have encountered at the end of a job where Jaguar V4.0/ Linux fails to create files using the babel option? Thanks! John McKelvey From chemistry-request@server.ccl.net Wed Sep 6 09:28:59 2000 Received: from linux2.ipc.pku.edu.cn (taop@linux2.ipc.pku.edu.cn [162.105.177.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10412 for ; Wed, 6 Sep 2000 09:28:45 -0400 Received: from localhost (taop@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id VAA18702; Wed, 6 Sep 2000 21:35:39 +0800 Date: Wed, 6 Sep 2000 21:35:39 +0800 (CST) From: Tao Peng To: ccl cc: Iraj Daizadeh Subject: Summary: How to find information about drug and its receptor with known 3-D structure? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, About one week ago, I posted the following question: Hi, dear all, Can anyone give me some suggestion about where (database, website, ftp, etc.) can I find drugs which inhibit particular receptors with known 3-D structure, as well as the structure information of those drugs? Now, here is the only replying to my question I got: >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ---------- Forwarded message ---------- Date: Sun, 27 Aug 2000 20:33:28 -0700 (PDT) From: sandhya k To: Tao Peng Subject: Re: How to find information about drug and its receptor with known 3-D structure? Hi, If u have the name or chemical formula of the drug u can search u can get the crystallographic data using thr Cambridge structural database (CSD) for small molecules. U can also look into the HIC-Up database for the ligand information which is linked up to the RCSB protein databank under "links". U can also find the ligand - protein contacts link thro' the RCSB links page.Hope this helps, happy journey thro' these websites. Warm regards, Sandhya.K, Dept. of Psychopharmacology, National institute of Mental Health & neurosciences, Bangalore, 560 029, INDIA. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Yours Sincerely Tao Peng \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* \* Tao Peng \ \* \* Molecular Design Laboratory \ E-mail:taop@mdl.ipc.pku.edu.cn \* \* Institute of Physical Chemistry \ Lab Phone: 86-10-62756833 \* \* Peking University \ Fax Number:86-10-62751725 \* \* Beijing, 100871 \ http://mdl.ipc.pku.edu.cn/~taop \* \* P.R.China \ Dormitory Phone: 86-10-62761206 \* \*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\* From chemistry-request@server.ccl.net Wed Sep 6 12:50:05 2000 Received: from dfw7-1.relay.mail.uu.net (dfw7-1.relay.mail.uu.net [199.171.54.106]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA11507 for ; Wed, 6 Sep 2000 12:50:04 -0400 Received: from wodc7-1.uucp-gw.mail.uu.net by dfw7sosrv11.alter.net with ESMTP (peer crosschecked as: wodc7-1.uucp-gw.mail.uu.net [199.171.54.178]) id QQjfmp13923 for ; Wed, 6 Sep 2000 16:49:50 GMT Received: from wodc7uc0.ffx.ops.us.uu.net by wodc7ug0.ffx.ops.us.uu.net with SMTP (peer crosschecked as: wodc7-1.uucp.uu.net [199.171.54.179]) id QQjfmp16487 for ; Wed, 6 Sep 2000 16:49:50 GMT Received: from m10.UUCP by wodc7uc0.ffx.ops.us.uu.net with UUCP/RMAIL ; Wed, 6 Sep 2000 16:49:50 +0000 Received: from gershwin by m10.gaussian.com; Wed, 6 Sep 2000 11:56:44 -0400 Received: (from ochtersk@localhost) by gershwin (980427.SGI.8.8.8/980728.SGI.AUTOCF) id LAA19979 for CHEMISTRY@ccl.net; Wed, 6 Sep 2000 11:54:02 -0400 (EDT) Date: Wed, 6 Sep 2000 11:54:01 -0400 From: Joseph Ochterski To: CHEMISTRY@ccl.net Subject: Re: CCL:g98 compilation in Suse 6.4 Message-ID: <20000906115401.B19853@gershwin> Reply-To: gaussian.com!help@gaussian.com References: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.4i In-Reply-To: ; from Chun Chung Chan on Thu, Aug 31, 2000 at 08:15:43AM +0200 On Thu, Aug 31, at 08:15:43AM +0200, Chun Chung Chan wrote: > Dear all, > > I have troubles to compile the Gaussian 98 Rev A.9, in a PC, AMD > K6 running Suse 6.4. The compilation stopped at l402.exe. > > bd0402.o: In function `bd0402_': > bd0402.o(.text+0x0): multiple definition of `bd0402_' > l402.a(bd0402.o)(.text+0x0): first defined here > bd0402.o(.data+0x0): multiple definition of `expon3_' > >... > Linking: > make: *** [l402.exe] Error 1 > endif > To successfully compile Gaussian 98, Rev A.9 using SuSE, you need an updated i386.make, which is available by sending a message to help@gaussian.com. -- Joseph Ochterski, Ph.D Senior Customer Service Scientist help@gaussian.com From chemistry-request@server.ccl.net Wed Sep 6 16:38:38 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 QAA12543 for ; Wed, 6 Sep 2000 16:38:38 -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 PAA04835 for ; Wed, 6 Sep 2000 15:38:38 -0500 (CDT) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.9.1b+Sun/8.9.1) with ESMTP id PAA00621 for ; Wed, 6 Sep 2000 15:38:38 -0500 (CDT) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Wed, 6 Sep 2000 15:38:38 -0500 (CDT) From: Jim Phillips To: chemistry@server.ccl.net Subject: NAMD 2.2b1 Release Announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, NAMD is free software for high performance parallel MD simulations. -Jim +--------------------------------------------------------------------+ | | | NAMD 2.2b1 Release Announcement | | | +--------------------------------------------------------------------+ September 5, 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 2.2b1 has several advantages over NAMD 2.1: - 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!