From chemistry-request@server.ccl.net Wed Sep 12 05:10:12 2001 Received: from fecit-gate.fecit.co.uk (firewall-user@[193.119.134.250]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f8C9AB327677 for ; Wed, 12 Sep 2001 05:10:11 -0400 Received: by fecit-gate.fecit.co.uk; id KAA04052; Wed, 12 Sep 2001 10:21:46 +0100 Received: from suisei(192.168.101.50) by fecit-gate.fecit.co.uk via smap (V5.0) id xma004048; Wed, 12 Sep 01 10:21:11 +0100 Received: from fecit.co.uk (NT11.fecit.co.uk [192.168.101.116]) by suisei.fecit.co.uk (8.6.9/8.6.9) with ESMTP id JAA03752; Wed, 12 Sep 2001 09:50:01 +0100 Message-ID: <3B9F264F.A6CC627F@fecit.co.uk> Date: Wed, 12 Sep 2001 10:09:35 +0100 From: Herbert Fruchtl Organization: Fujitsu European Centre for Information Technology X-Mailer: Mozilla 4.77 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Antonio Morreale CC: chemistry@ccl.net Subject: Re: CCL:Two close energy states References: <3B9E3844.2020102@uah.es> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit It usually doesn't mean that there are two minima, but that your optimization algorithm, in its choice of step size and direction, has run into an endless loop. If the difference is too big to just call it converged, you should discard your approximate Hessian and restart from one of these points. If you can afford it, calculate a complete Hessian first (possibly on a lower level of theory). It might help to change the optimization algorithm, most programs offer more than one. Antonio Morreale wrote: > When doing some optimization, the energy values flutuates between two > close values alternatively. As far as I know, it seems like there are > two close energy states and the optimization algorithm is not able to > choose for one. Is there any way to solve this problem? > From chemistry-request@server.ccl.net Wed Sep 12 10:22:52 2001 Received: from hawk.dcu.ie ([136.206.1.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8CEMq318180 for ; Wed, 12 Sep 2001 10:22:52 -0400 Received: from dcu.ie (136.206.86.162) by hawk.dcu.ie (5.5.031) id 3B94AE2D00020F0F for chemistry@ccl.net; Wed, 12 Sep 2001 15:22:55 +0100 Message-ID: <3B9F6CA1.D0A01265@dcu.ie> Date: Wed, 12 Sep 2001 15:09:40 +0100 From: Paddy Kane Organization: DCU X-Mailer: Mozilla 4.76 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: MM+ / HyperChem examples Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am using the HyperChem software to prepare a course that will introduce undergraduate chemistry students to molecular modelling. I would be very much obliged if people could supply me with examples of two or more isomers of the one compound whose relative energies are NOT predicted by the MM+ force field. Thank you in advance for any help that you can give me. Best wishes, Paddy. Paddy Kane, Ph.D. School of Chemical Sciences Dublin City University Dublin 9 Ireland E-mail: paddy.kane@dcu.ie From chemistry-request@server.ccl.net Wed Sep 12 01:18:17 2001 Received: from femail28.sdc1.sfba.home.com (imail@[24.254.60.18]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8C5IH321821 for ; Wed, 12 Sep 2001 01:18:17 -0400 Received: from C1353359A ([65.4.172.51]) by femail28.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010912051816.XTBP6432.femail28.sdc1.sfba.home.com@C1353359A>; Tue, 11 Sep 2001 22:18:16 -0700 Message-ID: <002701c13b4a$369aae10$33ac0441@sttln1.wa.home.com> Reply-To: "Mark A. Thompson" From: "Mark A. Thompson" To: , "David Gallagher" References: <5.1.0.14.0.20010911115021.03205d70@12.17.172.66> Subject: Re: CCL:The PM5 method? Date: Tue, 11 Sep 2001 22:17:27 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0024_01C13B0F.8A133F70" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0024_01C13B0F.8A133F70 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dave, The results sound intriguing. However, without a journal publication or = description of the method, this information is largely useless to anyone = hoping to do research with this method and publish the results. Is a journal article going to be published? When? Where? Mark ----- Original Message -----=20 From: David Gallagher=20 To: chemistry@ccl.net=20 Sent: Tuesday, September 11, 2001 12:40 PM Subject: CCL:The PM5 method? Dr James Stewart (author of MOPAC) gave a presentation on PM5 at the = Chicago ACS on August 28, 2001.=20 He stated that PM5, now includes ALL main group elements in one = method, adding Li, Be, B, Na, Mg, K, Ca, etc.=20 PM5 is also claimed to be significantly more accurate than PM3 or AM1 = for heats of formation. However, the actual improvement in accuracy = varies by element. The average unweighted errors in absolute heats of = formation (kcal/mol) for each method compared to experiment is = approximately as shown below. The averages are based on all elements = previously published by Stewart for PM3 and AM1, and for all main group = elements for PM5. Of course, relative errors are typically much smaller. AM1 16.4 kcals/mol PM3 20.4 kcals/mol PM5 5.6 kcals/mol (preliminary results) PM5 works with the COSMO solvation field and on systems of up to = 20,000 atoms when using the linear scaling option. Fujitsu is currently testing a beta version of PM5 at present. The PM5 = method will be available in CAChe at the end of this month (September), = and also in a new release of MOPAC 2002 in the near future, when more = information should become available. David Gallagher Fujitsu (www.cachesoftware.com/cache5/) At 06:36 AM 9/11/2001 -0700, Mark A. Thompson wrote: Has the new "PM5" method been described in the literature anywhere? =20 Mark =20 ------=_NextPart_000_0024_01C13B0F.8A133F70 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dave,
 
The results sound = intriguing. =20 However, without a journal publication or description of the method, = this=20 information is largely useless to anyone hoping to do research with = this=20 method and publish the results.
 
Is a journal article going to = be=20 published?  When?  Where?
 
Mark
 
----- Original Message -----
From:=20 David Gallagher =
Sent: Tuesday, September 11, = 2001 12:40=20 PM
Subject: CCL:The PM5 = method?

Dr James Stewart (author of MOPAC) gave a presentation = on PM5=20 at the Chicago ACS on August 28, 2001.

He stated that PM5, now = includes ALL main group elements in one method, adding Li, Be, B, Na, = Mg, K,=20 Ca, etc.

PM5 is also claimed to be significantly more accurate = than=20 PM3 or AM1 for heats of formation. However, the actual improvement in = accuracy=20 varies by element. The average unweighted errors in absolute heats of=20 formation (kcal/mol) for each method compared to experiment is = approximately=20 as shown below. The averages are based on all elements previously = published by=20 Stewart for PM3 and AM1, and for all main group elements for PM5. Of = course,=20 relative errors are typically much=20 smaller.

AM1       16.4=20 kcals/mol
PM3       20.4=20 kcals/mol
PM5        5.6 = kcals/mol=20 (preliminary results)

PM5 works with the COSMO solvation field = and on=20 systems of up to 20,000 atoms when using the linear scaling=20 option.

Fujitsu is currently testing a beta version of PM5 at = present.=20 The PM5 method will be available in CAChe at the end of this month=20 (September), and also in a new release of MOPAC 2002 in the near = future, when=20 more information should become available.

David = Gallagher
Fujitsu=20 (www.cachesoftware.com/cache5/)



At = 06:36 AM=20 9/11/2001 -0700, Mark A. Thompson wrote:

Has the new "PM5" method been described in the literature=20 anywhere?
 
Mark
  
------=_NextPart_000_0024_01C13B0F.8A133F70-- From chemistry-request@server.ccl.net Wed Sep 12 08:26:43 2001 Received: from nenuphar.saclay.cea.fr ([132.166.192.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8CCQh316259 for ; Wed, 12 Sep 2001 08:26:43 -0400 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id OAA00982 for ; Wed, 12 Sep 2001 14:26:43 +0200 (MET DST) Received: from lycose.saclay.cea.fr (lycose.saclay.cea.fr [132.166.192.104]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.2.D20+Y2K) with ESMTP id OAA08850 for ; Wed, 12 Sep 2001 14:26:42 +0200 (MET DST) Received: from penelope.saclay.cea.fr (unverified) by lycose.saclay.cea.fr (Content Technologies SMTPRS 4.2.5) with ESMTP id ; Wed, 12 Sep 2001 14:26:41 +0200 Received: by penelope.saclay.cea.fr with Internet Mail Service (5.5.2653.19) id ; Wed, 12 Sep 2001 14:26:54 +0200 Message-ID: From: VITORGE Pierre 094605 To: "'Herbert Fruchtl'" , Antonio Morreale Cc: chemistry@ccl.net Subject: RE: Two close energy states Date: Wed, 12 Sep 2001 14:13:05 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="ISO-8859-1" For typically transition elements with d orbitals, the problem might also be in the SCF calculation that oscillate between ground and exited state: check occupancy in the output. In that case try (in gaussian) SCF=QC and guess=read Pierre Vitorge CEA Saclay Bat.450 pce 157D DEN/DPC/SCPA/LCRE UMR 8587 (Universite d'Evry-CNRS-CEA) 91191 Gif sur Yvette cedex France pierre.vitorge@cea.fr phone +33 169-08-32-65, secretary: +33 169-08-32-50, fax: +33 169-08-32-42 http://perso.club-internet.fr/vitorgen/pierre/pierre.html -----Original Message----- From: Herbert Fruchtl [mailto:fruechtl@fecit.co.uk] Sent: Wednesday, September 12, 2001 11:10 AM To: Antonio Morreale Cc: chemistry@ccl.net Subject: CCL:Two close energy states It usually doesn't mean that there are two minima, but that your optimization algorithm, in its choice of step size and direction, has run into an endless loop. If the difference is too big to just call it converged, you should discard your approximate Hessian and restart from one of these points. If you can afford it, calculate a complete Hessian first (possibly on a lower level of theory). It might help to change the optimization algorithm, most programs offer more than one. Antonio Morreale wrote: > When doing some optimization, the energy values flutuates between two > close values alternatively. As far as I know, it seems like there are > two close energy states and the optimization algorithm is not able to > choose for one. Is there any way to solve this problem? > -= 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 Wed Sep 12 12:00:37 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8CG0b320007 for ; Wed, 12 Sep 2001 12:00:37 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id MAA16481; Wed, 12 Sep 2001 12:00:37 -0400 (EDT) Date: Wed, 12 Sep 2001 12:00:37 -0400 (EDT) From: Jan Labanowski To: chemistry@ccl.net cc: jkl@ccl.net Subject: Tragedy... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Several people decided to send messages to CCL about recent tragedy. These were automatically stopped by the filters. I am weary to resend these messages though it is a hard decision. I myself would like to shout about it and ask and ask again: Why? I would like to say how sorry I am to all of those who mourn... There is no way that anyone will gain from it... I wish those who cheer would understand this. Whatever happens afterwards will make things worse for all calm and peaceful people. The only feeling I have is the feeling of helplessness. I know that rage is not an answer since it only fuels rage. I also do not want to be safe at the price of being locked in a cell and watched 24 hours a day. And beside, the evil will find new ways as it always does. But how can you fight evil with good... What is Justice? Let me stop at this and while many of you can write about it better, and with more insight, please, do not... The "talkers" and politicians will do it for us... Jan Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Wed Sep 12 16:13:45 2001 Received: from cranc02.cra.canon.com ([146.184.1.62]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8CKDj325447 for ; Wed, 12 Sep 2001 16:13:45 -0400 Received: by cranc02.cra.canon.com with Internet Mail Service (5.5.2653.19) id ; Wed, 12 Sep 2001 13:13:45 -0700 Message-ID: <3FD2BCBD9153D41192B100C04F1FD832728412@cranc02.cra.canon.com> From: "Thoms, Travis" To: "Computational Chemistry List (E-mail)" Subject: Summary: DeFT use and calculation Date: Wed, 12 Sep 2001 13:13:38 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Greetings: I'm sorry that this summary is so long in coming; I have done quite a bit of traveling in the last month, and haven't had much time for corespondence. Anyhow, the gist of the replies has been that DeFT is useless, and that DFT calculations can be done on NWChem or the Unix version of Gamess. Unfortunately for me, NWChem is not compiled to work on NT or OS/2, and the "PC" versions of Gamess do not have DFT fully implemented at this point. Thanks for all of your correspondence. Travis Thoms Research Associate Canon R&D Center Americas. inc. Telephone: 1-408-468-2864 Facsimile:1-408-468-2810 tthoms@cra.canon.com Summary: 1> TT> Greetings: TT> I have recently compiled DeFT for use on my OS/2 box (yes, yes. TT> snicker, snicker), but I am having trouble using it because I dont TT> understand how the deft_script operates. First, does one run the TT> script to activate the program (ie. C:] script) or do you run the TT> program to call the script (C:] DeFT script)? I cannot try out TT> one or the other at this point because the script has many unix TT> command line calls which I must somehow decipher for OS/2. TT> Secondly, DeFT doesn't seem to still be maintained. Is it no TT> longer usable, or of any value? The DeFT is useless. TT> Are there better free DFT software packages that can be used? There are DFT modules in the NWChem (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html) and GAMESS-US (http://www.msg.ameslab.gov/GAMESS/GAMESS.html) programs. -- Best regards, Gregory Shamov, Dept. Phys. Chem, Kazan State University Kazan, Russian Federation mailto:gas5x@bancorp.ru 2> There aren't that many free DFT packages available. I would recommend looking into GAMESS (not PC GAMESS). Last I looked, GAMESS seemed to incorporate DFT (B3LYP, etc.), but the author mentioned that it was not of production quality. This was a couple of months ago, so things may have changed. You should inquire to the author of GAMESS. PC GAMESS is a higher efficiency derivative of GAMESS, but does not yet have DFT capabilities. A program that is rather low in price is ADF, Amsterdam Density Functional Program. I have never used it, but a professor from our department confides in its efficiency of DFT calculations. The program is only ~$600, last time I heard. I would also be very interested in the responses you get from folks. Thank you very much for your time, and I hope this helps. I'll let you know if I find out anything else in the near future. Sincerely yours, Ha Yeon Cheong Ha-Yeon Cheong Chemistry Intern Bowdoin College 3> Hello NWChem has DFT and is being mantained, please take a look at: http://www.emsl.pnl.gov:2080/docs/nwchem/ Pedro 4> Travis, You can probably do better for DFT these days by running either GAMESS-US (or the PC-GAMESS version which might run under OS/2), or NW-Chem (Which supposedly runs under NT). Neither is going to set the world on fire for speed, but they're both solid implementations. OS/2 was nice, but for Number-crunching programs, it may be time to move to Linux. -fred Frederick P. Arnold, Jr. NUIT, Northwestern U. f-arnold@northwestern.edu NOTE FROM TT: Thanks, Fred. I have tried to do some work on Linux, but the learning curve to compile and install these programs is killing me. I'm having to learn UNIX, various scripts, and molecular modeling techniques all at once. From chemistry-request@server.ccl.net Wed Sep 12 21:44:53 2001 Received: from femail29.sdc1.sfba.home.com ([24.254.60.19]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8D1iq302573 for ; Wed, 12 Sep 2001 21:44:53 -0400 Received: from C1353359A ([65.4.172.51]) by femail29.sdc1.sfba.home.com (InterMail vM.4.01.03.20 201-229-121-120-20010223) with SMTP id <20010913014445.FDAP9916.femail29.sdc1.sfba.home.com@C1353359A>; Wed, 12 Sep 2001 18:44:45 -0700 Message-ID: <001e01c13bf5$8bfec340$33ac0441@sttln1.wa.home.com> Reply-To: "Mark A. Thompson" From: "Mark A. Thompson" To: , Subject: oops, my previous PM5 posting. Date: Wed, 12 Sep 2001 18:43:54 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_001B_01C13BBA.DF61F7E0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.3018.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.3018.1300 This is a multi-part message in MIME format. ------=_NextPart_000_001B_01C13BBA.DF61F7E0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable My previous response to Dave Gallagher's informative posting on the = upcoming PM5 method may have sounded a bit direct. Please accept my = apologies. It was not written with the intention of being so direct. = Like many others, I'm very interested in new developments in the = semiempirical Hamiltonians area and over the years, the methods in MOPAC = have been a tremendous resource for doing fun chemistry. I simply did = not want to get too much marketing information before having a chance to = read the scientific details. =20 I look forward to reading more about it. Cheers, Mark ------=_NextPart_000_001B_01C13BBA.DF61F7E0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
My previous response to  = Dave=20  Gallagher's informative posting on the upcoming PM5 method may = have=20 sounded a bit direct. Please accept my apologies.  It was not = written=20 with the intention of being so direct.  Like many others, I'm = very=20 interested in new developments in the semiempirical Hamiltonians area = and over=20 the years, the methods in MOPAC have been a tremendous resource for = doing fun=20 chemistry.  I simply did not want to get too much marketing = information=20 before having a chance to read the scientific details.  =
 
I look forward to reading = more about=20 it.
 
Cheers,
Mark
 
 
------=_NextPart_000_001B_01C13BBA.DF61F7E0-- From chemistry-request@server.ccl.net Wed Sep 12 20:14:18 2001 Received: from prserv.net ([32.97.166.31]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8D0EI332331 for ; Wed, 12 Sep 2001 20:14:18 -0400 Received: from attglobal.net (slip-12-64-25-73.mis.prserv.net[12.64.25.73]) by prserv.net (out1) with SMTP id <20010913001415201021dspge>; Thu, 13 Sep 2001 00:14:15 +0000 Message-ID: <3B9FA795.54361E96@attglobal.net> Date: Wed, 12 Sep 2001 19:21:09 +0100 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: "Thoms, Travis" CC: "Computational Chemistry List (E-mail)" Subject: Re: CCL:Summary: DeFT use and calculation References: <3FD2BCBD9153D41192B100C04F1FD832728412@cranc02.cra.canon.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit One code that should not be very expensive for academic use is Turbomole. It is very fast... John McKelvey "Thoms, Travis" wrote: > Greetings: > I'm sorry that this summary is so long in coming; I have done quite > a bit of traveling in the last month, and haven't had much time for > corespondence. Anyhow, the gist of the replies has been that DeFT is > useless, and that DFT calculations can be done on NWChem or the Unix version > of Gamess. Unfortunately for me, NWChem is not compiled to work on NT or > OS/2, and the "PC" versions of Gamess do not have DFT fully implemented at > this point. > > Thanks for all of your correspondence. > > Travis Thoms > Research Associate > Canon R&D Center Americas. inc. > Telephone: 1-408-468-2864 > Facsimile:1-408-468-2810 > tthoms@cra.canon.com > > Summary: > > 1> > TT> Greetings: > TT> I have recently compiled DeFT for use on my OS/2 box (yes, yes. > TT> snicker, snicker), but I am having trouble using it because I dont > TT> understand how the deft_script operates. First, does one run the > TT> script to activate the program (ie. C:] script) or do you run the > TT> program to call the script (C:] DeFT script)? I cannot try out > TT> one or the other at this point because the script has many unix > TT> command line calls which I must somehow decipher for OS/2. > > TT> Secondly, DeFT doesn't seem to still be maintained. Is it no > TT> longer usable, or of any value? > > The DeFT is useless. > > TT> Are there better free DFT software packages that can be used? > > There are DFT modules in the NWChem > (http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html) > and GAMESS-US (http://www.msg.ameslab.gov/GAMESS/GAMESS.html) > programs. > > -- > Best regards, > Gregory Shamov, > Dept. Phys. Chem, > Kazan State University > Kazan, Russian Federation mailto:gas5x@bancorp.ru > > 2> > > There aren't that many free DFT packages available. > > I would recommend looking into GAMESS (not PC GAMESS). Last I looked, GAMESS > seemed to incorporate DFT (B3LYP, etc.), but the author mentioned that it > was > not of production quality. This was a couple of months ago, so things may > have > changed. You should inquire to the author of GAMESS. PC GAMESS is a higher > efficiency derivative of GAMESS, but does not yet have DFT capabilities. > > A program that is rather low in price is ADF, Amsterdam Density Functional > Program. I have never used it, but a professor from our department confides > in > its efficiency of DFT calculations. The program is only ~$600, last time I > heard. > > I would also be very interested in the responses you get from folks. > > Thank you very much for your time, and I hope this helps. I'll let you know > if > I find out anything else in the near future. > > Sincerely yours, > Ha Yeon Cheong > > Ha-Yeon Cheong > Chemistry Intern > Bowdoin College > > 3> > Hello > NWChem has DFT and is being mantained, please > take a look at: > > http://www.emsl.pnl.gov:2080/docs/nwchem/ > > Pedro > > 4> > Travis, > > You can probably do better for DFT these days by running either GAMESS-US > (or the PC-GAMESS version which might run under OS/2), or NW-Chem (Which > supposedly runs under NT). Neither is going to set the world on fire for > speed, but they're both solid implementations. > > OS/2 was nice, but for Number-crunching programs, it may be time to move > to Linux. > > -fred > > Frederick P. Arnold, Jr. > NUIT, Northwestern U. > f-arnold@northwestern.edu > > NOTE FROM TT: Thanks, Fred. I have tried to do some work on Linux, but the > learning curve to compile and install these programs is killing me. I'm > having to learn UNIX, various scripts, and molecular modeling techniques all > at once. > > -= 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 Wed Sep 12 23:42:49 2001 Received: from srv.cip.physik.tu-muenchen.de ([129.187.137.223]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8D3gn304051 for ; Wed, 12 Sep 2001 23:42:49 -0400 Received: from epsilon.cip.physik.tu-muenchen.de (epsilon.cip.physik.tu-muenchen.de [129.187.184.90]) by srv.cip.physik.tu-muenchen.de (8.10.2/8.10.2) with ESMTP id f8D3glg08889; Thu, 13 Sep 2001 05:42:47 +0200 (MET DST) Received: from localhost (thuber@localhost) by epsilon.cip.physik.tu-muenchen.de (8.8.6/8.8.6) with SMTP id FAA07407; Thu, 13 Sep 2001 05:42:47 +0200 (MET DST) X-Authentication-Warning: epsilon.cip.physik.tu-muenchen.de: thuber owned process doing -bs Date: Thu, 13 Sep 2001 05:42:47 +0200 (MET DST) From: Thomas Huber To: chemistry@ccl.net cc: Thomas Huber Subject: Text vs. HTML formatted postings Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear friends, it seems to me, that recently the number of HTML formatted postings on this list has increased. With the background of worm/virus resistant way to view email is, at least for me, PINE. Unfortunatly it is not easy to read HTML formatted emails with PINE. It would be very kind to 'old-fashioned' guys like myself to avoid HTML formatted postings. (Hint: In Netscape choose Edit/Preferences/Formatting and choose 'send plain text'.) Yours, Thomas ----------------------------------------------------------------------------- Dr.Thomas Huber University of Arizona Tel.: (520) 621-2537 Department of Chemistry FAX: (520) 621-8407 1306 E. University Blvd. email thuber@physik.tu-muenchen.de Tucson, Arizona 85721-0041