Hi Zhao,

You should reduce the number of GA operations through the maxops parameter in the configuration file but you have to be careful, otherwise you could use either automatic parameter setting or the default setting in the GOLD front end.

In order to learn more you may read section 11.3 of GOLD User tutorial:

http://www.ccdc.cam.ac.uk/support/documentation/gold/3_0/gold30.pdf

Regards

Kevin

"Zhao Yuan ccl() mail.sioc.ac.cn" <owner-chemistry-x-ccl.net> wrote:

Sent to CCL by: "Zhao Yuan" [ccl-x-mail.sioc.ac.cn]

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charset="gb2312"
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Hi, CCLers!=0D
Can anybody give me some information about the relationship between G=
A
parameters and the speed of calculation in gold(v.3.0)? It spent me abou=
t 7
hours when using the following parameters to screening 1000 molecules:=0D
=0D
Score Function : GoldScore=0D
GA parameter:=0D
Population Size 100=0D
Selection Pressure 1.125=0D
No. of Operations 3000=0D
No. of Islands 1=0D
Niche Size 2=0D
Migrate 0=0D
Mutate 100=0D
Crossover 100=0D
=0D
I know that ChemScore will be faster than GoldScore, however I also found
that GoldScore gave better result than ChemScore in my system. So I need =
to
use GoldScore as my score function.=0D
=0D
I wanted to know how much these parameters meant to the speed.=0D
=0D
Best regards!=0D
=0D
Steven=0D
=20
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f; FONT-SIZE: 12pt; MARGIN: 5px 10px 10px; SCROLLBAR-HIGHLIGHT-COLOR: #ff=
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COLOR: #bebebe" bgColor=3D#ffffff background=3D"" scroll=3Dyes ORGYPOS=3D=
"0">
%" border=3D0>

Yahoo! Shopping
Find Great Deals on Gifts at Yahoo! Shopping --0-163888247-1133516763=:27309-- From owner-chemistry@ccl.net Fri Dec 2 07:42:00 2005 From: "Roger Kevin Robinson r.robinson~!~imperial.ac.uk" To: CCL Subject: CCL:G: Gaussian Compilation Message-Id: <-30152-051202060649-9854-wlm7S/ygWR+oxMkdjgrgKQ__server.ccl.net> X-Original-From: "Roger Kevin Robinson" Sent to CCL by: "Roger Kevin Robinson" [r.robinson**imperial.ac.uk] Hi, Does any one know if there is a mailing list particualarly for Gaussian ? Im trying to compile Gaussain on a 2 Processor Opteron system running Suse 9.3. I have a copy of the source code for version C.02, although the gaussian website says that this version is compatiable with SUSE 9.3, the htm file on the CDROM only mentions up to Suse 9.1. Is this a problem ? I have installed the kernal patch as suggested on the Gaussian Website for SUSE 9.3. The guassian installation goes smoothly until i run the g03.login script i get the message that gau-machine does not exist. Is this a problem ? When u try and compile G03 this file is created and it returns the message AMD-64. When you try and run the compile script, it does not even manage to successfully compile the .c files such as fslipt.c it gives a error message of cc1: error: CPU you selected does not support x86-64 instruction set cc1: error: CPU you selected does not support x86-64 instruction set cc1: error: -malign-double makes no sense in the 64bit mode I had similar problems when compiling MOPAC, i removed the -malign-double switch which sorted them. I believe the first 2 errors are caused by the -march=i48 switch. I can not find where to these switches are declared in the script however. The script does not managed to get near to compiling the fortran files. I currently have downloaded the trial of the portland group fortran compilier 6.0. I have changed some of the g03.login script to point to version 6.0 instead of 5.1. I am using the demo version just to get to grips with compiling guassian. However we have a copy of the lastest verion of Intel Fortran compilier does any one know if it would be possible to compile Gaussian on an Opteron system using this compiler ? Thanks for any help Roger From owner-chemistry@ccl.net Fri Dec 2 09:06:00 2005 From: "Jim Kress ccl_nospam[A]kressworks.com" To: CCL Subject: CCL:G: Gaussian Compilation Message-Id: <-30153-051202090345-11756-gynGQ2pnIlbCNIfo+Slqlw++server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 2 Dec 2005 09:03:34 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam- -kressworks.com] No. Gaussian refuses to provide a significant level of support and parasitically depends upon CCL to provide user to user problem resolution. Rather disgusting behavior for a company that charges thousands of dollars for taxpayer funded work and then refuses to provide comprehensive support for those products it has developed with money forcibly removed from other people. Jim > -----Original Message----- > From: Roger Kevin Robinson r.robinson~!~imperial.ac.uk > [mailto:owner-chemistry]|[ccl.net] > Sent: Friday, December 02, 2005 7:48 AM > To: Kress, Jim > Subject: CCL:G: Gaussian Compilation > > Sent to CCL by: "Roger Kevin Robinson" > [r.robinson**imperial.ac.uk] Hi, > > Does any one know if there is a mailing list particualarly > for Gaussian ? > > Im trying to compile Gaussain on a 2 Processor Opteron system > running Suse 9.3. > > I have a copy of the source code for version C.02, although > the gaussian website says that this version is compatiable > with SUSE 9.3, the htm file on the CDROM only mentions up to > Suse 9.1. Is this a problem ? > > I have installed the kernal patch as suggested on the > Gaussian Website for SUSE 9.3. > > The guassian installation goes smoothly until i run the > g03.login script i get the message that gau-machine does not > exist. Is this a problem ? When u try and compile G03 this > file is created and it returns the message AMD-64. > > When you try and run the compile script, it does not even > manage to successfully compile the .c files such as fslipt.c > it gives a error message of > > cc1: error: CPU you selected does not support x86-64 instruction set > cc1: error: CPU you selected does not support x86-64 instruction set > cc1: error: -malign-double makes no sense in the 64bit mode > > I had similar problems when compiling MOPAC, i removed the > -malign-double switch which sorted them. I believe the first > 2 errors are caused by the -march=i48 switch. I can not find > where to these switches are declared in the script however. > > The script does not managed to get near to compiling the > fortran files. I currently have downloaded the trial of the > portland group fortran compilier 6.0. I have changed some of > the g03.login script to point to version 6.0 instead of 5.1. > I am using the demo version just to get to grips with > compiling guassian. > > However we have a copy of the lastest verion of Intel Fortran > compilier does any one know if it would be possible to > compile Gaussian on an Opteron system using this compiler ? > > Thanks for any help > > Roger > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ]|[ sign. You can also look up the X-Original-From: line > in the mail header.> > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Fri Dec 2 09:41:01 2005 From: "luis simon lsimon05_+_iqfr.csic.es" To: CCL Subject: CCL:G: dihedral restrains in G03 Message-Id: <-30154-051202085103-11088-Z++xr5wxXGuuAN/ewEP52Q-x-server.ccl.net> X-Original-From: "luis simon" Content-Type: multipart/alternative; boundary="----=_NextPart_000_00B2_01C5F747.18439C70" Date: Fri, 2 Dec 2005 13:48:37 +0100 MIME-Version: 1.0 Sent to CCL by: "luis simon" [lsimon05===iqfr.csic.es] This is a multi-part message in MIME format. ------=_NextPart_000_00B2_01C5F747.18439C70 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi everyone: I would like to include a restrain in a dihedral angle in a G03 optimization, because after optimization with PM3 semiempirical method = the results shows a wrong angle. I have found that IHarmonic within the modredundant section can be useful; although It would be desiderable to use a trigonometrical function for the dihedral angle, maybe I can = combine several harmonic functions to obtain a similar result. Is it possible to use different harmonic functions "centered" in different angles (one for each minima in the surface), so the final combination is more "realistic"?. Can anyone give me an example of how IHarmonic have to be used in the modredundant section? Thanks in advanced: Luis Simon. ------=_NextPart_000_00B2_01C5F747.18439C70 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi=20 everyone:

I would like to include a restrain in a dihedral angle = in a=20 G03
optimization, because after optimization with PM3 semiempirical = method=20 the
results shows a wrong angle. I have found that IHarmonic within=20 the
modredundant section can be useful; although It would be = desiderable=20 to
use a trigonometrical function for the dihedral angle, maybe I can = combine
several harmonic functions to obtain a similar result. Is it = possible=20 to
use different harmonic functions "centered" in different angles = (one=20 for
each minima in the surface), so the final combination is=20 more
"realistic"?. Can anyone give me an example of how IHarmonic = have to=20 be
used in the modredundant section?

Thanks in = advanced:

Luis=20 Simon.
------=_NextPart_000_00B2_01C5F747.18439C70-- From owner-chemistry@ccl.net Fri Dec 2 10:16:00 2005 From: "Mehdi Bounouar mehdi.bounouar[A]ch.tum.de" To: CCL Subject: CCL:G: Gaussian Compilation Message-Id: <-30155-051202095804-10613-oatAmKE087cx0nEMscctvw(!)server.ccl.net> X-Original-From: Mehdi Bounouar Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 2 Dec 2005 15:57:58 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, Well, not replying is sufficient. Beside that this Gaussian inc. bashing is really annoying and does not help anyone ... > Rather disgusting behavior for a company that charges thousands of dollars > for taxpayer funded work and then refuses to provide comprehensive support > for those products it has developed with money forcibly removed from other > people. also not everyone on this list is an USA tax payer, write your congressman for a Gaussian-US version ;-) and apologies to everyone especially to Roger (No answer inside) and Jim if he takes my answer as a personal attack (sorry bad english) Mehdi From owner-chemistry@ccl.net Fri Dec 2 10:50:00 2005 From: "roger robinson r.robinson**imperial.ac.uk" To: CCL Subject: CCL: Gaussian Compilation Message-Id: <-30156-051202103358-30171-OsHDWYPaT7K5NBW8tpye6Q|-|server.ccl.net> X-Original-From: roger robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 02 Dec 2005 14:40:55 +0000 MIME-Version: 1.0 Sent to CCL by: roger robinson [r.robinson#,#imperial.ac.uk] Hi I have now managed to compile it from some earlier advice i found on CCL net ie changing the cachesize file to grep 'cache size' /proc/cpuinfo | uniq | tr -d "[:alpha:][:punct:]" Does any one know if it is now worth me trying to comile it with intel fortran on an amd opteron ? thanks for any help roger From owner-chemistry@ccl.net Fri Dec 2 12:46:00 2005 From: "Marcel Drabbels marcel.drabbels_-_epfl.ch" To: CCL Subject: CCL:G: Compiling Gaussian 03 for SMP Opteron system Message-Id: <-30157-051202100524-14569-22zHL3MSjrNfJkxsgQsWzw*o*server.ccl.net> X-Original-From: "Marcel Drabbels" Sent to CCL by: "Marcel Drabbels" [marcel.drabbels]*[epfl.ch] We are trying to install Gaussian 03 revision C02 on an dual Opteron 248 system running Suse 9.3. Compilation of the source code with a PGI 6.0 and Pathscale 2.3 compiler is succesful and provides a code that runs well when using only one CPU and limiting the requested memory to less than 2 GB (with 4GB installed on the system. When requesting more memory the execution takes longer than with less than 2 GB. When requesting two CPUs the program chrashes without a warning or error messages. According to the Gaussian website SUSE 9.3 one should update the kernel to 2.6.11.4-21.7-smp if one wants to run Gaussian on a SMP Opteron system. However our version of the kernel is more recent, 2.6.11.4-21.9-smp. Does anybody have an idea of how to get Guassian running on 2 CPU's on this system? Marcel From owner-chemistry@ccl.net Fri Dec 2 13:42:01 2005 From: "Sengen Sun sengensun\a/yahoo.com" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-30158-051202132643-7173-l62uYMyxmNUezyHcZSu2Og[a]server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 2 Dec 2005 10:26:34 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun() yahoo.com] Joslyn, Good suggestion. Let us put it off to avoid being heated up. I thought the winter and the blizard could help...... Actually, the heat could be avoided if we just simply say TRUE or FALSE to the quote by Hoffmann. I have been overwhelmed by some heat of agreements and disagreements in a bunch of private e-mails in the last 30 hours. A coule of them are too long without a clear point. If an experimental quantity A tells something or some actions about B, B then can be measured through A. In the other words, can a physical reality tell anything of no physical existence and no physical meaning? Is not this an interesting philosophical issue? But we, including many Doctors of Philosophy, should put off the discussion, ignore it, or discard it to avoid being burnt! Let us go back to our daily things that do not generate heat then. I have no problem to go back to some cool science and cool philisophy. Thanks to every one for contributions and attention. -:) Sengen ------------------------------------------------ > From: Joslyn Y Kravitz > Subject: CCL: question on molecular orbitals in CO > and NO > Date: Thu, 1 Dec 2005 15:57:37 -0500 (EST) > > > Didn't we just have this conversation in February? > Not that it wasn't interesting but I seem to recall that > it got rather heated and since we've recently had a > bunch of heated debates on the list maybe now is not > the time to do this again. > > > > __________________________________ > Start your day with Yahoo! - Make it your home page! > > http://www.yahoo.com/r/hs > __________________________________________ Yahoo! DSL – Something to write home about. Just $16.99/mo. or less. dsl.yahoo.com From owner-chemistry@ccl.net Fri Dec 2 16:07:00 2005 From: "Dillen Jan jlmd__sun.ac.za JLMD__sun.ac.za" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30159-051202150257-4690-85SrheIaI6XdYE4GVF//aA^server.ccl.net> X-Original-From: "Dillen Jan " Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 2 Dec 2005 21:23:03 +0200 MIME-Version: 1.0 Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" I was just wondering whether it might not be the time to establish an alternative to the current CCL where people can ask questions about certain programs without being brand-marked as freaks, where the response is not a lecture about the pros and cons of capitalism, socialism, or the spending of US taxpayer's money and, most importantly, where people do not find the need to apologise for their bad English to avoid a lashing. Just a thought. J. Dillen -----Original Message----- > From: owner-chemistry{}ccl.net [mailto:owner-chemistry{}ccl.net] Sent: 02 December 2005 17:22 To: Dillen Jan Subject: CCL: Gauzzian Compilation Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, Well, not replying is sufficient. Beside that this Gauzzian inc. bashing is really annoying and does not help anyone ... > Rather disgusting behavior for a company that charges thousands of dollars > for taxpayer funded work and then refuses to provide comprehensive support > for those products it has developed with money forcibly removed from other > people. also not everyone on this list is an USA tax payer, write your congressman for a Gauzzian-US version ;-) and apologies to everyone especially to Roger (No answer inside) and Jim if he takes my answer as a personal attack (sorry bad english) Mehdi From owner-chemistry@ccl.net Fri Dec 2 17:27:00 2005 From: "Andrew D. Fant fant###pobox.com" To: CCL Subject: CCL: Webcrawlers for Molecule Gathering Message-Id: <-30160-051202172407-9026-qHW0w21DN6Ce71lc+xnEkw-,-server.ccl.net> X-Original-From: "Andrew D. Fant" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 02 Dec 2005 17:23:58 -0500 MIME-Version: 1.0 Sent to CCL by: "Andrew D. Fant" [fant_._pobox.com] Afternoon all, Has anyone here seen or written a web spider that specifically collects molecular structure data? My main interest would be looking for sd and mol files, but I am not fussy at this point. I didn't have a lot of luck on the topic with google, and thought that someone here might have some knowledge to spare. . Thanks, Andy -- Andrew Fant | And when the night is cloudy | This space to let Molecular Geek | There is still a light |---------------------- fant:+:pobox.com | That shines on me | Disclaimer: I don't Boston, MA | Shine until tomorrow, Let it be | even speak for myself From owner-chemistry@ccl.net Fri Dec 2 18:16:00 2005 From: "Shobe, David dshobe%sud-chemieinc.com" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30161-051202171334-8505-WDDRBac+2owD1JKRRtyKCw(!)server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 2 Dec 2005 23:13:22 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] I'm afraid that flames, trolls, and personal axe-grinding are inherent to this type of forum. :-( A second CCL will not help. Not that I mean to excuse such rude behavior. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry|*|ccl.net [mailto:owner-chemistry|*|ccl.net] Sent: Friday, December 02, 2005 4:16 PM To: Shobe, David Subject: CCL: What about an alternative CCL ? Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" I was just wondering whether it might not be the time to establish an alternative to the current CCL where people can ask questions about certain programs without being brand-marked as freaks, where the response is not a lecture about the pros and cons of capitalism, socialism, or the spending of US taxpayer's money and, most importantly, where people do not find the need to apologise for their bad English to avoid a lashing. Just a thought. J. Dillen -----Original Message----- > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] Sent: 02 December 2005 17:22 To: Dillen Jan Subject: CCL: Gauzzian Compilation Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, Well, not replying is sufficient. Beside that this Gauzzian inc. bashing is really annoying and does not help anyone ... > Rather disgusting behavior for a company that charges thousands of > dollars for taxpayer funded work and then refuses to provide > comprehensive support for those products it has developed with money > forcibly removed from other people. also not everyone on this list is an USA tax payer, write your congressman for a Gauzzian-US version ;-) and apologies to everyone especially to Roger (No answer inside) and Jim if he takes my answer as a personal attack (sorry bad english) Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Fri Dec 2 21:34:00 2005 From: "Brian Salter-Duke b_duke#octa4.net.au" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-30162-051202194948-25454-Fv+6OpthzZlI0xc86DQKNg^-^server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=unknown-8bit Date: Sat, 3 Dec 2005 09:32:01 +1100 Mime-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke a octa4.net.au] On Fri, Dec 02, 2005 at 01:57:38PM -0500, Sengen Sun sengensuna/yahoo.com wrote: > Sent to CCL by: Sengen Sun [sengensun() yahoo.com] > Joslyn, > > Good suggestion. Let us put it off to avoid being > heated up. I thought the winter and the blizard could > help...... > > Actually, the heat could be avoided if we just simply > say TRUE or FALSE to the quote by Hoffmann. > > I have been overwhelmed by some heat of agreements and > disagreements in a bunch of private e-mails in the > last 30 hours. A coule of them are too long without a > clear point. > > If an experimental quantity A tells something or some > actions about B, B then can be measured through A. This is the important point. For us to say that an experimental quantity A measures B, we have to be rather clearer than "A tells something or some actions about B". In the case of PES, there is a clear relationship between A - the measurement of a peak in the spectrum and B - the vertical ionisation energy of the molecule - the difference in energy between the molecule and one of its ions at the same geometry. There is no such firm connection between A and C - the molecular orbitals. However the reverse is different. The theory - C, can predict the value of B, although it makes assumptions (about neglect of electron correlation and relaxation of orbitals) and often gives a poor value of B. You might say that this means that "A tells something .. about C", but it is pretty wooly and weak compared with "A tells something .. about B". > In the other words, can a physical reality tell anything > of no physical existence and no physical meaning? Is > not this an interesting philosophical issue? It is an important philosophical issue, but as you express it, I think the answer has to be "No", at least in general. Brian. > But we, including many Doctors of Philosophy, should > put off the discussion, ignore it, or discard it to > avoid being burnt! Let us go back to our daily things > that do not generate heat then. I have no problem to > go back to some cool science and cool philisophy. > > Thanks to every one for contributions and attention. Let us not ignore discussion of philosophical issues. Brian. > > -:) > > Sengen > ------------------------------------------------ > > > > From: Joslyn Y Kravitz > > Subject: CCL: question on molecular orbitals in CO > > and NO > > Date: Thu, 1 Dec 2005 15:57:37 -0500 (EST) > > > > > > Didn't we just have this conversation in February? > > Not that it wasn't interesting but I seem to recall > that > > it got rather heated and since we've recently had a > > bunch of heated debates on the list maybe now is not > > the time to do this again. > > > > > > > > __________________________________ > > Start your day with Yahoo! - Make it your home page! > > > > http://www.yahoo.com/r/hs > > > > > > > > > __________________________________________ > Yahoo! DSL – Something to write home about. > Just $16.99/mo. or less. > dsl.yahoo.com> > > -- Brian Salter-Duke (Brian Duke) b_duke[*]octa4.net.au Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia Phone 03-93992847. http://members.iinet.net.au/~linden1/brian/ Honorary Researcher, Chem., Melbourne Univ. & Med. Chem., Monash Univ. From owner-chemistry@ccl.net Fri Dec 2 22:09:01 2005 From: "zborowsk===chemia.uj.edu.pl" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30163-051202200929-26308-0Zjql3f7IbM6u8OOeDdx/A _ server.ccl.net> X-Original-From: zborowsk^-^chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-2 Date: Sat, 3 Dec 2005 00:37:09 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: zborowsk[-]chemia.uj.edu.pl Do not only complain!! Just do it Thank you for Jan labanowski for His great job. Panie Janie, to straszne, maruderzy wszedzie sie zdarzaja Kzys > Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" I was > just wondering whether it might not be the time to establish an > alternative to the current CCL where people can ask questions about > certain programs without being brand-marked as freaks, where the > response is not a lecture about the pros and cons of capitalism, > socialism, or the spending of US taxpayer's money and, most importantly, > where people do not find the need to apologise for their bad English to > avoid a lashing. > > Just a thought. > > J. Dillen > > > -----Original Message----- >> From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] > Sent: 02 December 2005 17:22 > To: Dillen Jan > Subject: CCL: Gauzzian Compilation > > > Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] > Hum, > > Well, not replying is sufficient. Beside that this Gauzzian inc. > bashing is really annoying and does not help anyone ... > >> Rather disgusting behavior for a company that charges thousands of >> dollars for taxpayer funded work and then refuses to provide >> comprehensive support for those products it has developed with money >> forcibly removed from other people. > > also not everyone on this list is an USA tax payer, write your > congressman for a Gauzzian-US version ;-) > > > and apologies to everyone especially to Roger (No > answer inside) and Jim if he takes my answer as a personal attack > (sorry bad english) > > Mehdilook > up the X-Original-From: line in the mail header.> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)-- Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk||chemia.uj.edu.pl ICQ 158385743 gg 3817259 skype kzys70 From owner-chemistry@ccl.net Fri Dec 2 22:44:00 2005 From: "Rajarshi Guha rxg218/./psu.edu" To: CCL Subject: CCL: Webcrawlers for Molecule Gathering Message-Id: <-30164-051202174726-24617-6dnlDDGNaP9xBOCQlmcxng _ server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 02 Dec 2005 17:47:26 -0500 Mime-Version: 1.0 Sent to CCL by: Rajarshi Guha [rxg218%psu.edu] On Fri, 2005-12-02 at 17:27 -0500, Andrew D. Fant fant###pobox.com wrote: > Sent to CCL by: "Andrew D. Fant" [fant_._pobox.com] > Afternoon all, > Has anyone here seen or written a web spider that specifically collects > molecular structure data? My main interest would be looking for sd and mol > files, but I am not fussy at this point. I didn't have a lot of luck on the > topic with google, and thought that someone here might have some knowledge to > spare. . http://chmoogle.com/ ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- So the Zen master asked the hot-dog vendor, "Can you make me one with everything?" - TauZero on Slashdot

AMILY: Arial" width=3D"100%">

Hi, CCLers!

    Can anybody give me some information about the re=
lationship between GA parameters and the speed of calculation in gol=
d(v.3.0)? It spent me about 7 hours when using the following parame=
ters to screening 1000 molecules:

Score Function : GoldScore

GA parameter:

Population Size       100
Selection=
Pressure 1.125
No. of Operations    3000R>No. of Islands         &nb=
sp; 1
Niche Size        =
       2
Migrate   =
;            =
      0

Mutate          &n=
bsp;            10=
0
Crossover          =
;       100

I know that ChemScore will be faster than GoldScore, however I also =
found that GoldScore gave better result than ChemScore in my system.=
So I need to use GoldScore as my score function.

I wanted to know how much these parameters meant to the speed.

Best regards!

Steven

ABLE>

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