From owner-chemistry@ccl.net Thu Oct 4 11:34:01 2007 From: "Seth Olsen s.olsen1/./uq.edu.au" To: CCL Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack? Message-Id: <-35303-071004000755-5919-Xz6VXRcPom54T6vxWSY95g|*|server.ccl.net> X-Original-From: Seth Olsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 04 Oct 2007 13:31:57 +1000 MIME-Version: 1.0 Sent to CCL by: Seth Olsen [s.olsen1],[uq.edu.au] Hi CCLers, I am interested in techniques which can provide a measure of susceptibility to nucleophilic attack in a particular fragment across a series of molecules. The goal is to have a quantitative measure of how different substitutents at another site affect the likelihood of nucleophilic attack at the site of interest. This is somewhat removed from the areas of electronic structure to which I am accustomed. I understand from reading Bader's book that divots and bumps in the lapacian of the density can be an indication of these, but I was wondering if there was something a little more straightforward to analyze. Can anyone point me to some references? Many Thanks, Seth -- &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& Dr Seth Olsen, PhD Postdoctoral Fellow, Biomolecular Modeling Group Centre for Computational Molecular Science Australian Institute of Bioengineering and Nanotechnology (75) The University of Queensland Qld 4072, Brisbane, Australia tel (617) 3346 3976 fax (617) 3365 4623 email: s.olsen1 a uq.edu.au Web: www.ccms.uq.edu.au &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& The opinions expressed here are my own and do not represent the official position of the University of Queensland, its trustees or subsidiaries. From owner-chemistry@ccl.net Thu Oct 4 12:09:01 2007 From: "lochana menikarachchi lochanac..yahoo.com" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35304-071004093545-5693-cpWdPYH63L+A084ENr3Iow:+:server.ccl.net> X-Original-From: lochana menikarachchi Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-2102977864-1191501331=:29892" Date: Thu, 4 Oct 2007 05:35:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: lochana menikarachchi [lochanac|a|yahoo.com] --0-2102977864-1191501331=:29892 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Yangsoo, Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS. Thanks. Lochana "Yangsoo Kim vsmember-x-gmail.com" wrote: Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com] Dear all, It looks like the recommendation from Gaussian company is not fresh enough for the Linux OS & compiler selection when a newer hardware system is used. According to their website (http://www.gaussian.com/g03_plat.htm), SuSE Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat Enterprise Linux 4 Update 2 should be used with the compiler version of Portland F77 6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly every 6 month. It is, of course, understandable that Gaussian cannot update their test for all the new computer specs. On the other hand, however, it is critical for the end user to set up the fast and reliable system for running Gaussian. For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system with SATA2 HD that recently we purchased refused to install the old version of SuSe that Gaussian recommend due to the lack of drivers. My focus is how we could choose the most efficient (fast + stable) Linux OS + compiler for the newer hardware? More specifically, what OS & compiler version should be used for the INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel compiler all the time, even if it is known that Intel hardware performance enhances a lot when Intel compiler is used? I believe Gaussian cannot test all the possible combinations of hardware/OS/compiler, so it might be useful to setup a user report system with a bench test problem on various different combination of hardware/OS/compiler, if not already exist. Any comment is greatly appreciated, and I'll summarize the answers on request. Yangsoo Kim, Ph.D.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Pinpoint customers who are looking for what you sell. --0-2102977864-1191501331=:29892 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear Yangsoo,
 
Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS.
 
Thanks.
 
Lochana

"Yangsoo Kim vsmember-x-gmail.com" <owner-chemistry]^[ccl.net> wrote:

Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com]
Dear all,

It looks like the recommendation from Gaussian company is not fresh enough
for the Linux OS & compiler selection when a newer hardware system is used.
According to their website (http://www.gaussian.com/g03_plat.htm), SuSE
Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat Enterprise
Linux 4 Update 2 should be used with the compiler version of Portland F77
6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly every 6
month.

It is, of course, understandable that Gaussian cannot update their test for
all the new computer specs. On the other hand, however, it is critical for
the end user to set up the fast and reliable system for running Gaussian.

For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system with
SATA2 HD that recently we purchased refused to install the old version of
SuSe that Gaussian recommend due to the lack of drivers.

My focus is how we could choose the most efficient (fast + stable) Linux OS
+ compiler for the newer hardware? More specifically, what OS & compiler
version should be used for the INTEL Core2Quad Q6600 on
[GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel
compiler all the time, even if it is known that Intel hardware performance
enhances a lot when Intel compiler is used?

I believe Gaussian cannot test all the possible combinations of
hardware/OS/compiler, so it might be useful to setup a user report system
with a bench test problem on various different combination of
hardware/OS/compiler, if not already exist.

Any comment is greatly appreciated, and I'll summarize the answers on
request.

Yangsoo Kim, Ph.D.


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
http://www.ccl.net/chemistry/sub_unsub.shtml
http://www.ccl.net/spammers.txt




Pinpoint customers who are looking for what you sell. --0-2102977864-1191501331=:29892-- From owner-chemistry@ccl.net Thu Oct 4 12:44:00 2007 From: "bo li libo7807||googlemail.com" To: CCL Subject: CCL: The estimation of CCSD(T) calcualtion of disk and memory size? Message-Id: <-35305-071004104807-12957-2Z2evf40bvRHciCvbCNepA_+_server.ccl.net> X-Original-From: "bo li" Content-Type: multipart/alternative; boundary="----=_Part_27647_31703229.1191505578172" Date: Thu, 4 Oct 2007 15:46:18 +0200 MIME-Version: 1.0 Sent to CCL by: "bo li" [libo7807-$-googlemail.com] ------=_Part_27647_31703229.1191505578172 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, Does anyone know how to estimate the CCSD(T) calculations size based on such as basis function and atom numbers in the calcuations? In another word, how many disk and memory needed? thanks in advance, Bo Li ------=_Part_27647_31703229.1191505578172 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello,

     Does anyone know how to estimate the CCSD(T) calculations size based on such as basis function and atom numbers in the calcuations? In another word, how many disk and memory needed?


thanks in advance,
Bo Li
------=_Part_27647_31703229.1191505578172-- From owner-chemistry@ccl.net Thu Oct 4 13:47:00 2007 From: "Ted Cabeen cabeen-.-chem.ucsb.edu" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35306-071004123616-927-N0hdDhGilJ/+MtzPCn8uFw++server.ccl.net> X-Original-From: Ted Cabeen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 04 Oct 2007 08:57:13 -0700 MIME-Version: 1.0 Sent to CCL by: Ted Cabeen [cabeen|,|chem.ucsb.edu] Yangsoo Kim vsmember-x-gmail.com wrote: > Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com] > My focus is how we could choose the most efficient (fast + stable) Linux OS > + compiler for the newer hardware? More specifically, what OS & compiler > version should be used for the INTEL Core2Quad Q6600 on > [GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel > compiler all the time, even if it is known that Intel hardware performance > enhances a lot when Intel compiler is used? I've had good luck running Gaussian on Ubuntu and Debian machines in the last year. amd64 architecture is well-supported, and the package management systems in Ubuntu/Debian are the best I've seen. If the system in question is going to be used for desktop use as well as Gaussian, I'd recommend Ubuntu, and if it's purely computational, then Debian. Debian updates much less frequently that Ubuntu, but that means that it often falls behind in the freshness of their packages. On a server/computational box, that's not a big deal, but for desktop machines that will run firefox and thunderbird, it is good to stay up to date. We've been using the portland compilers here, although there definitely is a case to be made for using Intel on Intel hardware. --Ted From owner-chemistry@ccl.net Thu Oct 4 15:05:00 2007 From: "Nuno A. G. Bandeira nuno.bandeira++ist.utl.pt" To: CCL Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack? Message-Id: <-35307-071004150158-12934-070kFbdsCnN5V6NYnQ5SvQ(0)server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 04 Oct 2007 19:31:44 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira . ist.utl.pt] Seth Olsen s.olsen1/./uq.edu.au wrote: > > I am interested in techniques which can provide a measure of > susceptibility to nucleophilic attack in a particular fragment across a > series of molecules. The goal is to have a quantitative measure of how > different substitutents at another site affect the likelihood of > nucleophilic attack at the site of interest. > > This is somewhat removed from the areas of electronic structure to which > I am accustomed. I understand from reading Bader's book that divots and > bumps in the lapacian of the density can be an indication of these, but > I was wondering if there was something a little more straightforward to > analyze. There's Fukui's condensed nucleophilic/electrophilic functions which are derived from chemical hardness principles. In principle what you seek can be extracted from the electronic density. You'll find it in Pearson's "Chemical Hardness" published by Wiley or any good review on the subject. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student % IST,Lisbon -- From owner-chemistry@ccl.net Thu Oct 4 15:39:00 2007 From: "errol lewars elewars _ trentu.ca" To: CCL Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack? Message-Id: <-35308-071004150158-12939-CAfKjtVpmJwveByaswjyhg-.-server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 04 Oct 2007 14:10:40 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars]^[trentu.ca] 2007 Oct4 Look at C. Morell et al., J Phys Chem A, 2005, 109(1), 205; this should also give refs to older work on using the Fukui functiion as an indicator of nucleophilicity. E. Lewars === Seth Olsen s.olsen1/./uq.edu.au wrote: > > Sent to CCL by: Seth Olsen [s.olsen1],[uq.edu.au] > > > Hi CCLers, > > I am interested in techniques which can provide a measure of > susceptibility to nucleophilic attack in a particular fragment across > a series of molecules. The goal is to have a quantitative measure of > how different substitutents at another site affect the likelihood of > nucleophilic attack at the site of interest. > > This is somewhat removed from the areas of electronic structure to > which I am accustomed. I understand from reading Bader's book that > divots and bumps in the lapacian of the density can be an indication > of these, but I was wondering if there was something a little more > straightforward to analyze. > > Can anyone point me to some references? > > Many Thanks, > > Seth > From owner-chemistry@ccl.net Thu Oct 4 16:19:00 2007 From: "Shirley Peng shirley . chemcomp.com" To: CCL Subject: CCL: Chemical Computing Group and Molecular Networks Announce the Integration of CORINA into MOE Message-Id: <-35309-071004154210-30630-rNabDCjNpjqL7SYZZ8JKWQ!A!server.ccl.net> X-Original-From: "Shirley Peng" Content-Type: multipart/alternative; boundary="----=_NextPart_000_02A3_01C8069D.12436D20" Date: Thu, 4 Oct 2007 15:41:46 -0400 MIME-Version: 1.0 Sent to CCL by: "Shirley Peng" [shirley^^^chemcomp.com] This is a multi-part message in MIME format. ------=_NextPart_000_02A3_01C8069D.12436D20 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit MONTREAL, Canada and ERLANGEN, Germany - October 8, 2007 - Chemical Computing Group Inc. (CCG) and Molecular Networks GmbH today announce the integration of CORINA, Molecular Networks' premium three-dimensional molecular model-generating program, into CCG's comprehensive and powerful life science modeling suite, Molecular Operating Environment (MOE). The integration technology will be included in the 2007.09 version of CCG's Molecular Operating Environment (MOE). Paul Labute, President and CEO of CCG, said that "we are pleased with the results of our integration efforts to combine the strengths of MOE and the strengths of CORINA, and we feel that the combination will be of great benefit to our customers." Prof. Johann Gasteiger, CEO of Molecular Networks, said that "it was a logical step to integrate CORINA into MOE, both recognized leaders and industry standards in their fields." He adds, "As Mr. Labute already pointed out, the winners are the mutual customers of CCG and Molecular Networks since we combined two excellent pieces of technology in a streamlined interface." About Chemical Computing Group. Chemical Computing Group Inc. is a leading supplier of scientific software for Life Sciences and has been operating since 1994. Chemical Computing Group's software platform is the Molecular Operating Environment (MOE) that integrates visualization, simulation and methodology development in one package. MOE contains a wide variety of built-in applications in the fields of Cheminformatics, Bioinformatics, Computer-Aided Molecular Design and Molecular Modeling. MOE runs on a wide variety of computers including Windows, Linux, Macintosh and Unix systems both for the desktop and in parallel computing clusters. MOE is used by biologists, medicinal chemists and computational chemists in many pharmaceutical companies, biotechnology companies and universities throughout the world. Chemical Computing Group is headquartered in Montreal, Canada. Its web site is www.chemcomp.com . E-mail inquiries can be sent to info(0)chemcomp.com. ------=_NextPart_000_02A3_01C8069D.12436D20 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

MONTREAL, Canada and ERLANGEN, Germany – October 8, 2007 – Chemical = Computing Group Inc. (CCG) and Molecular Networks GmbH today announce the = integration of CORINA, Molecular Networks' premium three-dimensional molecular model-generating program, into CCG's comprehensive and powerful life = science modeling suite, Molecular Operating Environment (MOE). The integration technology will be included in the 2007.09 version of CCG’s = Molecular Operating Environment (MOE).

Paul = Labute, President and CEO of CCG, said that "we are pleased = with the results of our integration efforts to combine the strengths of MOE and = the strengths of CORINA, and we feel that the combination will be of great = benefit to our customers."

Prof. Johann Gasteiger, CEO of Molecular Networks, said that "it was a = logical step to integrate CORINA into MOE, both recognized leaders and industry standards in their fields." He adds, "As Mr. Labute already = pointed out, the winners are the mutual customers of CCG and Molecular Networks = since we combined two excellent pieces of technology in a streamlined interface."

About Chemical Computing Group. Chemical Computing Group Inc. is a leading supplier of scientific = software for Life Sciences and has been operating since 1994. Chemical Computing Group’s software platform is the Molecular Operating Environment = (MOE) that integrates visualization, simulation and methodology development in = one package. MOE contains a wide variety of built-in applications in the = fields of Cheminformatics, Bioinformatics, Computer-Aided Molecular Design and = Molecular Modeling. MOE runs on a wide variety of computers including Windows, = Linux, Macintosh and Unix systems both for the desktop and in parallel = computing clusters.  MOE is used by biologists, medicinal chemists and computational chemists in many pharmaceutical companies, biotechnology companies and universities = throughout the world. Chemical Computing Group is headquartered in Montreal, = Canada. Its web site is www.chemcomp.com. = E-mail inquiries can be sent to info(0)chemcomp.com.

 

------=_NextPart_000_02A3_01C8069D.12436D20-- From owner-chemistry@ccl.net Thu Oct 4 16:49:01 2007 From: "Shirley Peng shirley-*-chemcomp.com" To: CCL Subject: CCL: Chemical Computing Group Releases FlexX/FlexSIS Integration Technology Message-Id: <-35310-071004154428-532-T05mp279zBzQZGZVzR19Dw###server.ccl.net> X-Original-From: "Shirley Peng" Content-Type: multipart/alternative; boundary="----=_NextPart_000_02A7_01C8069D.64ABEC40" Date: Thu, 4 Oct 2007 15:44:04 -0400 MIME-Version: 1.0 Sent to CCL by: "Shirley Peng" [shirley[]chemcomp.com] This is a multi-part message in MIME format. ------=_NextPart_000_02A7_01C8069D.64ABEC40 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Chemical Computing Group Releases FlexX/FlexSIS Integration Technology Synergies driven collaboration combines world-leading docking and modeling software to accelerate drug discovery research MONTREAL, October 8, 2007 - Chemical Computing Group Inc. (CCG) announces the general release of the software resulting from its close collaboration with BioSolveIT GmbH surrounding FlexX/FlexSIS one of the world's fastest high-precision docking engines. The integration technology will be included in the 2007.09 version of CCG's Molecular Operating Environment (MOE). Paul Labute, President and CEO of CCG, said that "we have worked closely with BioSolveIT over the past year to combine the strengths of MOE and the strengths of FlexX/FlexSIS. The speed and flexibility of FlexX/FlexSIS is unmatched in the industry and we feel that the combination with MOE's scoring, refinement, and pharmacophore screening technology will be of great benefit to our customers." He went on to say that "BioSolveIT has a long history of providing high quality virtual screening technology to the pharmaceutical industry and we are very pleased with the results of our mutual efforts." Christan Lemmen, co-founder and CEO of BioSolveIT is looking forward to collaborating further with CCG to maximize the potential of the technology integration: "The integration with MOE is very exciting and we feel strongly that the combination of products will provide our customers with the best virtual screening and analysis platform in the industry." According to him, "the virtual screening market is highly competitive and challenging. Ultimately the customers will seek to combine the best available technologies. We have specialized in that market for over a decade and we are certain that an open and collaborative spirit between successful software providers is an excellent way to deliver real value to our users." Both CEOs stated that they expect their customers will be very pleased with the new technology-link and they agree to continue with what can be seen as a generally growing collaborative trend amongst certain leading software providers. Customers will be the ultimate beneficiaries of this trend. Chemical Computing Group Inc. is a leading supplier of scientific software for Life Sciences and has been operating since 1994. Chemical Computing Group's software platform is the Molecular Operating Environment (MOE) that integrates visualization, simulation and methodology development in one package. MOE contains a wide variety of built-in applications in the fields of Cheminformatics, Bioinformatics, Computer-Aided Molecular Design and Molecular Modeling. MOE runs on a wide variety of computers including Windows, Linux, Macintosh and Unix systems both for the desktop and in parallel computing clusters. MOE is used by biologists, medicinal chemists and computational chemists in many pharmaceutical companies, biotechnology companies and universities throughout the world. Chemical Computing Group is headquartered in Montreal, Canada. Its web site is www.chemcomp.com. Email inquiries can be sent to info**chemcomp.com. ------=_NextPart_000_02A7_01C8069D.64ABEC40 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

Chemical Computing Group Releases FlexX/FlexSIS = Integration Technology

Sy= nergies driven collaboration combines world-leading docking and modeling software to = accelerate drug discovery research

MONTREAL, October 8, = 2007 – Chemical Computing Group Inc. (CCG) announces the = general release of the software resulting from its close collaboration with BioSolveIT GmbH surrounding FlexX/FlexSIS one of the world’s fastest high-precision docking engines.  The integration technology will = be included in the 2007.09 version of CCG’s Molecular Operating Environment (MOE).

Paul Labute, = President and CEO of CCG, said that “we have worked closely with BioSolveIT over the past year to combine the strengths of MOE and the strengths of = FlexX/FlexSIS.  The speed and flexibility of FlexX/FlexSIS is unmatched in the industry and we feel that the combination with MOE’s scoring, refinement, and pharmacophore screening technology will be of great benefit to our = customers.”  He went on to say that = “BioSolveIT has a long history of providing high = quality virtual screening technology to the pharmaceutical industry and we are = very pleased with the results of our mutual = efforts.”

Christan<= span lang=3DEN-US> Lemmen, co-founder and CEO of = BioSolveIT is looking forward to collaborating = further with CCG to maximize the potential of the technology integration: “The integration with MOE is very exciting and we feel strongly that the = combination of products will provide our customers with the best virtual screening = and analysis platform in the industry.” According to him, “the = virtual screening market is highly competitive and challenging. Ultimately the customers will seek to combine the best available technologies. We have specialized in that market for over a decade and we are certain that an = open and collaborative spirit between successful software providers is an = excellent way to deliver real value to our users.”

Both CEOs stated that they expect their customers will be very pleased with the = new technology-link and they agree to continue with what can be seen as a = generally growing collaborative trend amongst certain leading software = providers.  Customers will be the ultimate beneficiaries of this trend.

Chemical Computing Group Inc. is a leading supplier of scientific software for = Life Sciences and has been operating since 1994.  Chemical Computing = Group’s software platform is the Molecular Operating Environment (MOE) that = integrates visualization, simulation and methodology development in one = package.  MOE contains a wide variety of = built-in applications in the fields of Cheminformatics, Bioinformatics, Computer-Aided Molecular Design and Molecular = Modeling.  MOE runs on a wide variety of = computers including Windows, Linux, Macintosh and Unix = systems both for the desktop and in parallel computing clusters.  MOE is used by biologists, = medicinal chemists and computational chemists in many pharmaceutical companies, biotechnology companies and universities throughout the = world.

Chemical Computing Group is headquartered in = Montreal, = Canada.  Its web site is = www.chemcomp.com.  Email inquiries can be sent to info**chemcomp.com.

------=_NextPart_000_02A7_01C8069D.64ABEC40-- From owner-chemistry@ccl.net Thu Oct 4 17:24:00 2007 From: "Sergio Emanuel Galembeck segalemb!^!usp.br" To: CCL Subject: CCL: Quantitative measure for susceptibility to nucleophilic attack? Message-Id: <-35311-071004154830-5134-jJCu1/Z9yuXjR/b1m2LMug++server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 04 Oct 2007 15:48:13 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb#,#usp.br] Dear Seth, What is the best method to estimate the site for nucleophilic or eletrophilic attack for a given substance is an open question, but there are some researchers that develop and apply diferent methods for this estimation. I suggest that you look in the publications of Paul Geerlings, Renato Contreras, Paul W. Ayers, Otilia Mo' and Pratim Kumar Chattaraj. If need more help, write to me. Best regards, Sergio Galembeck =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Sergio Emanuel Galembeck Assistant Professor in Physical Chemistry Departamento de Quimica Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto Universidade de Sao Paulo Av Bandeirantes, 3900 Ribeirao Preto, SP Brasil phone: +55-16-3602-37-65 fax: +55-16-3602-48-38 e-mail: segalemb**usp.br =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Citando "Seth Olsen s.olsen1/./uq.edu.au" : > > Sent to CCL by: Seth Olsen [s.olsen1],[uq.edu.au] > > > Hi CCLers, > > I am interested in techniques which can provide a measure of > susceptibility to nucleophilic attack in a particular fragment across a > series of molecules. The goal is to have a quantitative measure of how > different substitutents at another site affect the likelihood of > nucleophilic attack at the site of interest. > > This is somewhat removed from the areas of electronic structure to > which I am accustomed. I understand from reading Bader's book that > divots and bumps in the lapacian of the density can be an indication of > these, but I was wondering if there was something a little more > straightforward to analyze. > > Can anyone point me to some references? > > Many Thanks, > > Seth > > --=20 > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > > Dr Seth Olsen, PhD > Postdoctoral Fellow, Biomolecular Modeling Group > Centre for Computational Molecular Science > Australian Institute of Bioengineering and Nanotechnology (75) > The University of Queensland > Qld 4072, Brisbane, Australia > > tel (617) 3346 3976 > fax (617) 3365 4623 > email: s.olsen1:uq.edu.au > Web: www.ccms.uq.edu.au > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > The opinions expressed here are my own and do not represent the > official position of the University of Queensland, its trustees or > subsidiaries. > > > > -=3D This is automatically added to each message by the mailing script =3D= -http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Thu Oct 4 18:03:00 2007 From: "Daniel Jana dfjana#gmail.com" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35312-071004155436-10115-0NrimKqTNnRhLZi9CperXA{}server.ccl.net> X-Original-From: Daniel Jana Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 04 Oct 2007 20:54:41 +0100 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana:gmail.com] lochana menikarachchi lochanac..yahoo.com wrote: > Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS. > Perhaps this could be asked in private but it may interest other people. By SUSE you mean openSUSE or SUSE Linux Enterprise? Thanks in advance, Daniel Jana From owner-chemistry@ccl.net Thu Oct 4 18:34:01 2007 From: "Konstantin Kudin konstantin_kudin=-=yahoo.com" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35313-071004153700-27538-8CX0RGQvf8cy6p3//4wn+w{=}server.ccl.net> X-Original-From: Konstantin Kudin Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 4 Oct 2007 11:36:49 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Konstantin Kudin [konstantin_kudin*yahoo.com] Dear Yangsoo, The recommended configurations exist such that when (and if) you report a bug, it is possible to provide meaningful support. Basically, one can re-run your test on a very similar setup, and tell you where the problem is, and perhaps even how to fix it. Having said that, any reasonable configuration usually works fine with decent probability. However, if problems appear, you would be on your own. Do you really want these potential headaches in exchange for, say, 5% speed increase with the newer versions of things? If you do choose to proceed, the overall sequence of the modules to keep in mind is : OS -> compiler -> Gaussian Specifically, a given compiler has to support your particular OS with its versions of the system libraries. Then Gaussian Makefile needs to have a proper setup for this compiler, since from version to version things change a bit here and there. This is why Intel compiler is not so easy to start using, one would have to rewrite a few keywords in the Makefile in order to just compile it. And we are not talking about successfully running any tests yet! With newer versions of PGI one might has to adjust the Makefile as well, since compilers evolve. Unless there is a desire to do this, it is better to stick to something supported. Still, you can always pick any linux you want, and install the latest PGI. If it does not compile, downgrade PGI till it works. Usually minor PGI sub-releases of recommended PGI version should work fine. Then run tests, see if they are OK. If so, congratulations, your version *most likely* will work just fine! I hope this explains the overall picture to some extent. Konstantin --- "Yangsoo Kim vsmember-x-gmail.com" wrote: > > Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com] > Dear all, > > It looks like the recommendation from Gaussian company is not fresh > enough > for the Linux OS & compiler selection when a newer hardware system is > used. > According to their website (http://www.gaussian.com/g03_plat.htm), > SuSE > Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat > Enterprise > Linux 4 Update 2 should be used with the compiler version of Portland > F77 > 6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly > every 6 > month. > > It is, of course, understandable that Gaussian cannot update their > test for > all the new computer specs. On the other hand, however, it is > critical for > the end user to set up the fast and reliable system for running > Gaussian. > > For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system > with > SATA2 HD that recently we purchased refused to install the old > version of > SuSe that Gaussian recommend due to the lack of drivers. > > My focus is how we could choose the most efficient (fast + stable) > Linux OS > + compiler for the newer hardware? More specifically, what OS & > compiler > version should be used for the INTEL Core2Quad Q6600 on > [GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of > Intel > compiler all the time, even if it is known that Intel hardware > performance > enhances a lot when Intel compiler is used? > > I believe Gaussian cannot test all the possible combinations of > hardware/OS/compiler, so it might be useful to setup a user report > system > with a bench test problem on various different combination of > hardware/OS/compiler, if not already exist. > > Any comment is greatly appreciated, and I'll summarize the answers on > request. > > Yangsoo Kim, Ph.D. > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > > ____________________________________________________________________________________ Looking for a deal? Find great prices on flights and hotels with Yahoo! FareChase. http://farechase.yahoo.com/ From owner-chemistry@ccl.net Thu Oct 4 19:11:00 2007 From: "Rene Thomsen rt(!)molegro.com" To: CCL Subject: CCL: Molegro releases Molegro Data Modeller Message-Id: <-35314-071004164145-9404-R1aK4A4d99X4ldxXNJHngw]![server.ccl.net> X-Original-From: "Rene Thomsen" Date: Thu, 4 Oct 2007 16:41:42 -0400 Sent to CCL by: "Rene Thomsen" [rt#%#molegro.com] Aarhus, Denmark, October 4th, 2007 - Molegro is pleased to announce the release of Molegro Data Modeller, a cross-platform application for data mining, data modelling, and data visualization. Molegro Data Modeller offers a high-quality modelling tool based on state-of-the art data mining techniques combined with a user interface experience focusing on usability and productivity. Molegro Data Modeller utilizes a spreadsheet centered user interface making it a simple and affordable alternative to complex workflow based solutions or command-driven statistical products. Highlights of Molegro Data Modeller: * Regression: Multiple Linear Regression, Support Vector Machines, and Neural Networks * Feature selection and cross-validation is simple to set up and use (using the built-in wizards) * Principal Component Analysis (PCA) * Visualization: Histograms, 2D scatter plots, and 3D plots * Clustering: K-means clustering and density-based clustering * Built-in algebraic data transformation tool * Outlier Detection * Sophisticated subset creation: create diverse subsets by sampling from n-dimensional grids * Cross-platform: Windows, Linux, and Mac OS X is supported To download a trial version, please visit our company website at: http://www.molegro.com. For more information contact: Rene Thomsen, CEO Molegro Hoegh-Guldbergs Gade 10, Bldg. 1090 DK-8000 Aarhus Denmark E-mail: rt]=[molegro.com Phone: (+45) 89 42 31 65 About Molegro Molegro is a Danish company founded in 2005. Our company concentrates on developing high-performance drug discovery solutions leading to a faster drug-development process. Our goal is to provide scientifically superior products focusing on both state-of-the-art algorithms and an intuitive graphical user interface experience. From owner-chemistry@ccl.net Thu Oct 4 19:44:00 2007 From: "Karol Langner karol.langner]|[kn.pl" To: CCL Subject: CCL: The estimation of CCSD(T) calcualtion of disk and memory size? Message-Id: <-35315-071004161052-17819-71ka0UC3iFOIbTJDpLj1Zw_+_server.ccl.net> X-Original-From: Karol Langner Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-2" Date: Thu, 4 Oct 2007 21:01:37 -0400 MIME-Version: 1.0 Sent to CCL by: Karol Langner [karol.langner{}kn.pl] On Thursday 04 October 2007 09:46, bo li libo7807||googlemail.com wrote: > Hello, > > Does anyone know how to estimate the CCSD(T) calculations size based > on such as basis function and atom numbers in the calcuations? In another > word, how many disk and memory needed? > > > thanks in advance, > Bo Li Bo, This message from the Molpro list might help you to some extent: http://www.molpro.net/molpro-user/archive/all/msg00619.html Best, Karol -- written by Karol Langner Thu Oct 4 21:00:57 EDT 2007 From owner-chemistry@ccl.net Thu Oct 4 20:20:01 2007 From: "Elizabeth Hernandez ehernand###ucalgary.ca" To: CCL Subject: CCL: About TAPE21 file (ADF program) Message-Id: <-35316-071004110123-14335-SUevfCRqAiZhr+vvtZ1Bng:+:server.ccl.net> X-Original-From: "Elizabeth Hernandez" Date: Thu, 4 Oct 2007 11:01:19 -0400 Sent to CCL by: "Elizabeth Hernandez" [ehernand(-)ucalgary.ca] Hi All, The output file (from ADF program) prints the MOs expanded in CFs+SFOs, as in the following example: MOs expanded in CFs+SFOs ======================== MOs : 1 2 occup: 2.00 0.00 CF+SFO 1 0.5489 1.2122 2 0.5489 -1.2122 Now, my questions are: Is it possible to find those coefficients somewhere in the generated TAPE21 file? Or how to calculate them from the information stored in TAPE21? Thanks, Elizabeth From owner-chemistry@ccl.net Thu Oct 4 20:54:01 2007 From: "lochana menikarachchi lochanac##yahoo.com" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35317-071004185429-29236-gPdxW3MWJDw6WRh6ww7CWw_._server.ccl.net> X-Original-From: lochana menikarachchi Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1379240635-1191538454=:78083" Date: Thu, 4 Oct 2007 15:54:14 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: lochana menikarachchi [lochanac#%#yahoo.com] --0-1379240635-1191538454=:78083 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Jana, Gaussian 03 will work with both SLED and openSuSE. I have tested it on openSuse 10.1 , 10.2 and SLED Thanks. Lochana "Daniel Jana dfjana#gmail.com" wrote: Sent to CCL by: Daniel Jana [dfjana:gmail.com] lochana menikarachchi lochanac..yahoo.com wrote: > Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS. > Perhaps this could be asked in private but it may interest other people. By SUSE you mean openSUSE or SUSE Linux Enterprise? Thanks in advance, Daniel Janahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Need a vacation? Get great deals to amazing places on Yahoo! Travel. --0-1379240635-1191538454=:78083 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear Jana,
 
Gaussian 03 will work with both SLED and openSuSE. I have tested it on openSuse 10.1 , 10.2 and SLED
Thanks.
 
Lochana
 

"Daniel Jana dfjana#gmail.com" <owner-chemistry . ccl.net> wrote:

Sent to CCL by: Daniel Jana [dfjana:gmail.com]
lochana menikarachchi lochanac..yahoo.com wrote:
> Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS.
>

Perhaps this could be asked in private but it may interest other people.

By SUSE you mean openSUSE or SUSE Linux Enterprise?

Thanks in advance,
Daniel Jana


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Need a vacation? Get great deals to amazing places on Yahoo! Travel. --0-1379240635-1191538454=:78083-- From owner-chemistry@ccl.net Thu Oct 4 21:29:00 2007 From: "Warren DeLano warren,delsci.com" To: CCL Subject: CCL: DeLano Scientific Announces Support for PyMOL/MOE Integration Message-Id: <-35318-071004192832-19910-8S3XaAaEF0PUM/xF6GO80g,,server.ccl.net> X-Original-From: "Warren DeLano" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C806D9.B35E4ED2" Date: Thu, 4 Oct 2007 15:55:46 -0700 MIME-Version: 1.0 Sent to CCL by: "Warren DeLano" [warren-#-delsci.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C806D9.B35E4ED2 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable DeLano Scientific's PyMOL Reads Chemical Computing Group's dot-MOE Files A practical way to visualize and share results from the Molecular Operating Environment! PALO ALTO, October 4, 2007 - DeLano Scientific LLC (DelSciLLC) announces dot-MOE (.MOE) support in its current PyMOL 1.0 builds. Users of Chemical Computing Groups' Molecular Operating Environment (MOE) are encouraged to adopt PyMOL as a means of visualizing and sharing results obtained from MOE. Warren L. DeLano, Ph.D., Principal of DelSciLLC, thought to himself, "Gee, our PyMOL Incentive Builds have been able to do this for a while, but we never got around to issuing a press release, so why not get busy while the getting's good?" Here's the scoop: =20 "Lots of scientists do modeling with MOE, and lots of scientists communicate results with PyMOL. Now it's easy to do both - just save your work from MOE as a 'dot-MOE' file and then open it up into PyMOL. Voila, it's just that simple!" Current PyMOL users can open and visualize multiple MOE files simultaneously for giving presentations, to make movies, to render publication-quality figures, or to share results with their partners and colleagues. Once read in, dot-MOE content can be saved out and shared through standard PyMOL session files. Please note, however, that official PyMOL 1.x builds are required - the dot-MOE reading capability is not part of Open-Source PyMOL. Rather, this is an extra benefit for users who sponsor the PyMOL project by purchasing a subscription. Please visit http://pymol.sf.net for more information on PyMOL. Subscriptions can be purchased via http://pymol.org/funding.html Please visit http://www.chemcomp.com for more information about Chemical Computing Group's Molecular Operating Environment (MOE). =20 =20 ------_=_NextPart_001_01C806D9.B35E4ED2 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

DeLano Scientific’s = PyMOL Reads Chemical Computing Group’s dot-MOE = Files

A practical way to = visualize and share results from the Molecular Operating = Environment!

PALO ALTO, October 4, 2007 – DeLano Scientific LLC = (DelSciLLC) announces dot-MOE (.MOE) support in its current PyMOL 1.0 builds.  = Users of Chemical Computing Groups’ Molecular Operating Environment = (MOE) are encouraged to adopt PyMOL as a means of visualizing and sharing results = obtained > from MOE.

Warren L. DeLano, Ph.D., Principal of DelSciLLC, thought to = himself, “Gee, our PyMOL Incentive Builds have been able to do this for a while, but we = never got around to issuing a press release, so why not get busy while the = getting’s good?”  Here’s the scoop:  =

“Lots of scientists do modeling with MOE, and lots of = scientists communicate results with PyMOL.  Now it’s easy to do both – just = save your work from MOE as a ‘dot-MOE’ file and then open it up into = PyMOL.  Voila, it’s just that simple!”

Current PyMOL users can open and visualize multiple MOE files = simultaneously for giving presentations, to make movies, to render publication-quality figures, or to share results with their partners and colleagues. =  Once read in, dot-MOE content can be saved out and shared through standard PyMOL = session files. Please note, however, that official PyMOL 1.x builds are required = – the dot-MOE reading capability is not part of Open-Source PyMOL.  = Rather, this is an extra benefit for users who sponsor the PyMOL project by = purchasing a subscription.

Please visit http://pymol.sf.net for more information on PyMOL.  Subscriptions can be purchased via http://pymol.org/funding.html<= o:p>

Please visit http://www.chemcomp.com for more information about Chemical Computing Group’s Molecular = Operating Environment (MOE).

 

 

------_=_NextPart_001_01C806D9.B35E4ED2-- From owner-chemistry@ccl.net Thu Oct 4 22:12:00 2007 From: "Yousef Sharifi ysharifi!A!gmail.com" To: CCL Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Message-Id: <-35319-071004144519-10835-I1BwW//APsEA+pTKJb6dog!A!server.ccl.net> X-Original-From: "Yousef Sharifi" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0011_01C80687.55926BF0" Date: Thu, 4 Oct 2007 13:06:08 -0400 MIME-Version: 1.0 Sent to CCL by: "Yousef Sharifi" [ysharifi_+_gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0011_01C80687.55926BF0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Yangsoo, I Have a cluster of Q6600 machines running on RHEL5, its very stable and Gaussian runs fine. Yousef > From: owner-chemistry ~ ccl.net [mailto:owner-chemistry ~ ccl.net] Sent: Thursday, October 04, 2007 8:36 AM To: Sharifi, Yousef Subject: CCL:G: Question: Best combination of Linux OS & compiler for Gaussian03 Dear Yangsoo, Gaussian works fine with Suse 10, 10.1 and 10.2 SUSE is a very stable OS. Thanks. Lochana "Yangsoo Kim vsmember-x-gmail.com" wrote: Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com] Dear all, It looks like the recommendation from Gaussian company is not fresh enough for the Linux OS & compiler selection when a newer hardware system is used. According to their website (http://www.gaussian.com/g03_plat.htm), SuSE Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat Enterprise Linux 4 Update 2 should be used with the compiler version of Portland F77 6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly every 6 month. It is, of course, understandable that Gaussian cannot update their test for all the new computer specs. On the other hand, however, it is critical for the end user to set up the fast and reliable system for running Gaussian. For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system with SATA2 HD that recently we purchased refused to install the old version of SuSe that Gaussian recommend due to the lack of drivers. My focus is how we could choose the most efficient (fast + stable) Linux OS + compiler for the newer hardware? More specifically, what OS & compiler version should be used for the INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of Intel compiler all the time, even if it is known that Intel hardware performance enhances a lot when Intel compiler is used? I believe Gaussian cannot test all the possible combinations of hardware/OS/compiler, so it might be useful to setup a user report system with a bench test problem on various different combination of hardware/OS/compiler, if not already exist. Any comment is greatly appreciated, and I'll summarize the answers on request. Yangsoo Kim, Ph.D. customers who are looking for what you sell. ------=_NextPart_000_0011_01C80687.55926BF0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Yangsoo,

 

I Have a cluster of Q6600 machines running on RHEL5, its = very stable and Gaussian runs fine.

 

Yousef

 

From:= owner-chemistry ~ ccl.net [mailto:owner-chemistry ~ ccl.net]
Sent: Thursday, October 04, 2007 8:36 AM
To: Sharifi, Yousef
Subject: CCL:G: Question: Best combination of Linux OS & = compiler for Gaussian03

 

Dear Yangsoo,

 

Gaussian works fine with Suse 10, 10.1 and 10.2 = SUSE is a very stable OS.

 

Thanks.

 

Lochana

"Yangsoo Kim vsmember-x-gmail.com" <owner-chemistry..ccl.net> wrote:


Sent to CCL by: Yangsoo Kim [vsmember]![gmail.com]
Dear all,

It looks like the recommendation from Gaussian company is not fresh = enough
for the Linux OS & compiler selection when a newer hardware system = is used.
According to their website (http://www.gaussian.com/g03_plat.htm), = SuSE
Linux 9.0, 9.1, 9.2, 9.3; SuSE Linux Enter. Server 9 SP3; RedHat = Enterprise
Linux 4 Update 2 should be used with the compiler version of Portland = F77
6.1-1, while newer computer hardware (CPU, M/B...) is coming nearly = every 6
month.

It is, of course, understandable that Gaussian cannot update their test = for
all the new computer specs. On the other hand, however, it is critical = for
the end user to set up the fast and reliable system for running = Gaussian.

For example, INTEL Core2Quad Q6600 on [GIGABYTE]GA-G33-DS3R system = with
SATA2 HD that recently we purchased refused to install the old version = of
SuSe that Gaussian recommend due to the lack of drivers.

My focus is how we could choose the most efficient (fast + stable) Linux = OS
+ compiler for the newer hardware? More specifically, what OS & = compiler
version should be used for the INTEL Core2Quad Q6600 on
[GIGABYTE]GA-G33-DS3R system? Should we use Portland F77 instead of = Intel
compiler all the time, even if it is known that Intel hardware = performance
enhances a lot when Intel compiler is used?

I believe Gaussian cannot test all the possible combinations of
hardware/OS/compiler, so it might be useful to setup a user report = system
with a bench test problem on various different combination of
hardware/OS/compiler, if not already exist.

Any comment is greatly appreciated, and I'll summarize the answers = on
request.

Yangsoo Kim, Ph.D.


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Pinpoint customers who are looking for what you sell.

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