From owner-chemistry@ccl.net Sat Jul 28 04:36:01 2007 From: "Mike hang mikehang2007*yahoo.com" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34812-070728042803-19623-8q6PEwwI/YYSVc51x9NtTQ++server.ccl.net> X-Original-From: Mike hang Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-839178888-1185611270=:84210" Date: Sat, 28 Jul 2007 01:27:50 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mike hang [mikehang2007-,-yahoo.com] --0-839178888-1185611270=:84210 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL users can you people tell me which software has been used to draw the following molecule click on link below http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg also can someone recommend me a software that can make colorless, editable and publishable drawing of optimized geometry a molecule generated by Gaussview/Gaussian 03 --------------------------------- Ready for the edge of your seat? Check out tonight's top picks on Yahoo! TV. --0-839178888-1185611270=:84210 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL users

can you people tell me which software has been used to draw the following molecule

click on link below

http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg

also can someone recommend me a software that can make colorless, editable and publishable drawing of optimized geometry a molecule generated by Gaussview/Gaussian 03

Ready for the edge of your seat? Check out tonight's top picks on Yahoo! TV. --0-839178888-1185611270=:84210-- From owner-chemistry@ccl.net Sat Jul 28 05:52:00 2007 From: "Narendra narendrax ~ gmail.com" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34813-070728054347-26896-7wWqb9xkktPyXWqf4AqiQw * server.ccl.net> X-Original-From: Narendra Content-Type: multipart/alternative; boundary="----=_Part_13313_3575213.1185615813659" Date: Sat, 28 Jul 2007 15:13:33 +0530 MIME-Version: 1.0 Sent to CCL by: Narendra [narendrax=gmail.com] ------=_Part_13313_3575213.1185615813659 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline HI Mike Hang you can use Chemcraft for creating publishable and colourless molecules of optinized structures this software u can also get for free On 7/28/07, Mike hang mikehang2007*yahoo.com wrote: > > Dear CCL users > > can you people tell me which software has been used to draw the following > molecule > > click on link below > > http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg > > also can someone recommend me a software that can make colorless, editable > and publishable drawing of optimized geometry a molecule generated by > Gaussview/Gaussian 03 > > ------------------------------ > Ready for the edge of your seat? Check out tonight's top pickson Yahoo! TV. > > -- Narendra narendrax~~gmail.com ------=_Part_13313_3575213.1185615813659 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

HI Mike Hang you can use Chemcraft for creating publishable and colourless molecules of optinized structures this software u can also get for free
 

 
On 7/28/07, Mike hang mikehang2007*yahoo.com <owner-chemistry~~ccl.net> wrote:
Dear CCL users

can you people tell me which software has been used to draw the following molecule

click on link below

http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg

also can someone recommend me a software that can make colorless, editable and publishable drawing of optimized geometry a molecule generated by Gaussview/Gaussian 03

Ready for the edge of your seat? Check out tonight's top picks on Yahoo! TV.




--
Narendra
narendrax~~gmail.com ------=_Part_13313_3575213.1185615813659-- From owner-chemistry@ccl.net Sat Jul 28 13:30:00 2007 From: "John Merle jkmerle~~yahoo.com" To: CCL Subject: CCL:G: Optimized molecules - Draw Message-Id: <-34814-070728130128-6837-WP29zbg7pUH/vTYl1lkD1g^server.ccl.net> X-Original-From: John Merle Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 28 Jul 2007 09:01:02 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: John Merle [jkmerle(_)yahoo.com] Mike, This figure looks to have been generated by either Molecule or Ball and Stick. Both are Mac programs and are still available but are no longer being developed. John Merle --- "Mike hang mikehang2007*yahoo.com" wrote: > Dear CCL users > > can you people tell me which software has been used > to draw the following molecule > > click on link below > > http://img2.freeimagehosting.net/image.php?89ebec4e78.jpg > > also can someone recommend me a software that can > make colorless, editable and publishable drawing of > optimized geometry a molecule generated by > Gaussview/Gaussian 03 > > > --------------------------------- > Ready for the edge of your seat? Check out tonight's > top picks on Yahoo! TV. ____________________________________________________________________________________ Boardwalk for $500? In 2007? Ha! Play Monopoly Here and Now (it's updated for today's economy) at Yahoo! Games. http://get.games.yahoo.com/proddesc?gamekey=monopolyherenow From owner-chemistry@ccl.net Sat Jul 28 16:12:00 2007 From: "qu chen quch2006|*|yahoo.com" To: CCL Subject: CCL: MMFF94 type for HN or HN2? Message-Id: <-34815-070728091123-30010-BuloySqvP9WxKPB7lDPiSw\a/server.ccl.net> X-Original-From: qu chen Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1470313391-1185624665=:39071" Date: Sat, 28 Jul 2007 05:11:05 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: qu chen [quch2006[#]yahoo.com] --0-1470313391-1185624665=:39071 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, I noticed that there is a confusion on atomic type in molecule CEWVIJ10 in the dative.mol2 file of the mmff94 validation suite. The hydrogen attached on N should be considered as HNCC/HNCN(type 28) type since the 5-ring is aromatic. However, the log file of the validation suite listed a type of HN (type 23), same type is listed from several commercial softwares. Could anyone give me a hint on what I am missing here? Thanks, Jansen --------------------------------- Take the Internet to Go: Yahoo!Go puts the Internet in your pocket: mail, news, photos & more. --0-1470313391-1185624665=:39071 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello,

I noticed that there is a confusion on atomic type in molecule CEWVIJ10 in the dative.mol2 file of the mmff94 validation suite. The hydrogen attached on N should be considered as HNCC/HNCN(type 28) type since the 5-ring is aromatic. However, the log file of the validation suite listed a type of HN (type 23), same type is listed from several commercial softwares. Could anyone give me a hint on what I am missing here?

Thanks,

Jansen


Take the Internet to Go: Yahoo!Go puts the Internet in your pocket: mail, news, photos & more. --0-1470313391-1185624665=:39071-- From owner-chemistry@ccl.net Sat Jul 28 17:52:00 2007 From: "Loan Huynh huynhkl2000(a)yahoo.ca" To: CCL Subject: CCL: Program to fit the Fourier Series Message-Id: <-34816-070728164206-10288-RdwntQokrVXNo6DyqM1SHA[]server.ccl.net> X-Original-From: Loan Huynh Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-945396238-1185651701=:88486" Date: Sat, 28 Jul 2007 15:41:41 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: Loan Huynh [huynhkl2000%a%yahoo.ca] --0-945396238-1185651701=:88486 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi all, Does anyone know any program that can be used to fit the Fourier series into know values? Any recommendation is greatly aprreciated! Fourier Transform: Vrb(fijkl) = V0 + 1/2(V1(1 + cos(y)) + V2(1 − cos(2y)) + V3(1 + cos(3y))) Many thanks, Loan --0-945396238-1185651701=:88486 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi all,
 
Does anyone know any program that can be used to fit the Fourier series into know values?  Any recommendation is greatly aprreciated!
 
Fourier Transform:
Vrb(fijkl) = V0 + 1/2(V1(1 + cos(y)) + V2(1 − cos(2y)) + V3(1 + cos(3y)))

Many thanks,
Loan
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