From owner-chemistry@ccl.net Sat Jun 26 01:33:00 2010 From: "TAMER EL-SHAZLY t_sabry2005%a%hotmail.com" To: CCL Subject: CCL:G: radical cation unpaired electron spin density Message-Id: <-42199-100624035944-31972-M0KgdXBH0T/j9ySe9/dzzA~~server.ccl.net> X-Original-From: "TAMER EL-SHAZLY" Date: Thu, 24 Jun 2010 03:59:42 -0400 Sent to CCL by: "TAMER EL-SHAZLY" [t_sabry2005.:.hotmail.com] how the unpaired electron spin densities of the radical cation and radical dication are calculated? is that possible by using gaussian 03, if no please to recommend a facility to obtain it. thanks so much tamer sabry el-shazly t_sabry2005^^^hotmail.com From owner-chemistry@ccl.net Sat Jun 26 07:30:01 2010 From: "Alex Allardyce aa++chemaxon.hu" To: CCL Subject: CCL: are there any good free 3D conformations generators? Message-Id: <-42200-100626072836-3343-CGPFO8wZmGzeJLkDWbCDdg{=}server.ccl.net> X-Original-From: Alex Allardyce Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=ISO-8859-1 Date: Sat, 26 Jun 2010 13:28:32 +0200 MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aa!^!chemaxon.hu] HI Andrew,

This Marvin implementation is free for single generations for any user.

We understand the processing is high quality. Access through "Structure>Clean 3D" or "Tools>Conformation>Conformer>Generate lowest energy conformer". Marvin can open may file formats or of course you can draw/paste, conversely saving as is quite rich also. An older but still useful poster presentation outlining our approach is here.

Beyond this implementation you would need a license to run on your own machine tho this would be free for academic teaching and research. More information on the site.

Interested in your opinion/results of this survey.

Cheers/Alex

Andrew Voronkov drugdesign-x-yandex.ru wrote: 
Sent to CCL by: Andrew Voronkov [drugdesign[*]yandex.ru]
Dear CCL users, can you please recommend the adequate free 3D generators
like open source or generators which are free for all types of
organizations?
I have tried this software:
http://users.abo.fi/mivainio/balloon/
but to say the truth quality is not very good (like corrupted aromaticity).

Sincerely yours,
AndrewE-mail to subscribers: CHEMISTRY:_:ccl.net or use:
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From owner-chemistry@ccl.net Sat Jun 26 11:10:00 2010 From: "John McKelvey jmmckel!^!gmail.com" To: CCL Subject: CCL: Dual-booting two MS-OSs on a machine Message-Id: <-42201-100626102031-7074-KPPi6HPLg9IjMnTD0WXSQQ_-_server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 26 Jun 2010 10:20:26 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-,-gmail.com] Hello.. Whether or not this a sane endeavor, and assuming that the hardware is adequate, I would like to create a dual-bootable machine, MS-W2K and MS-7. Would it be necessary to install application software on both OS's? Would data files and software from one OS be accessible to the other OS, such as MS-Office, etc? Thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel]=[gmail.com From owner-chemistry@ccl.net Sat Jun 26 13:12:00 2010 From: "comp com group compchemgroup1*gmail.com" To: CCL Subject: CCL:G: Negative value of Fukui function Message-Id: <-42202-100626131054-30177-/BbYVZ2itiTxflwiCnq7wA||server.ccl.net> X-Original-From: "comp com group " Date: Sat, 26 Jun 2010 13:10:53 -0400 Sent to CCL by: "comp com group " [compchemgroup1{}gmail.com] Dear Subscribers I tried to calculate the Fukui function for organic molecule containing N and S-atoms using B3LYP/6-31G(d,p) method implemented in Gaussian 09. I used all population schemes, MPA, NPA, ChelpG, Hirshfeld and AIM, to calculate the Fukui function for Sulfur atoms but unfortunately, all these schemes give negative values. I wonder if there is a way to generate positive values. Regards, CCG1 Don From owner-chemistry@ccl.net Sat Jun 26 13:46:00 2010 From: "Jason Swails jason.swails**gmail.com" To: CCL Subject: CCL: Dual-booting two MS-OSs on a machine Message-Id: <-42203-100626122447-15511-WwT77FUxWHB/MUd4IDudjg/a\server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=0022152d6eb1deaaf50489f1524b Date: Sat, 26 Jun 2010 12:24:37 -0400 MIME-Version: 1.0 Sent to CCL by: Jason Swails [jason.swails#,#gmail.com] --0022152d6eb1deaaf50489f1524b Content-Type: text/plain; charset=ISO-8859-1 Hello, There are specialized reasons for wanting to do this, so I'll assume you know what you're getting yourself into :). In practice, what you'll have is likely at least 2 partitions (if not separate hard drives): one for Win7 and the other for Win2K. I would personally have 3 partitions, with one being joint storage between them. In answer to your application question -- in general yes. You'll have to install each app in both systems. But you can probably share files between them. I don't know if Win2K uses NTFS (I think it does... maybe not). That's what I would use the 3rd partition for. ALTERNATIVE to all of this: see virtualbox. http://www.virtualbox.org/ . This will let you set up a virtual machine within a host machine (i.e. a virtual Win2K inside a host Win7). This way, you can start up Win2K inside Win7. It prevents you from having to reboot each time you want to change OSs, and it makes sharing files/clipboards/etc. between OSs much easier. It's also pretty easy to install. The guest OS may have trouble running graphics-intensive programs such as 3D-accelerated games, CAD programs, etc, but for simple applications this is a good alternative to dual-booting (also easier to set up with 2 Win systems). Good luck! Jason On Sat, Jun 26, 2010 at 10:20 AM, John McKelvey jmmckel!^!gmail.com < owner-chemistry[]ccl.net> wrote: > > Sent to CCL by: John McKelvey [jmmckel-,-gmail.com] > Hello.. > > Whether or not this a sane endeavor, and assuming that the hardware is > adequate, I would like to create a dual-bootable machine, MS-W2K and > MS-7. Would it be necessary to install application software on both > OS's? Would data files and software from one OS be accessible to the > other OS, such as MS-Office, etc? > > Thanks, > > John > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel^^gmail.com> > > -- Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --0022152d6eb1deaaf50489f1524b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello,

There are specialized reasons for wanting to do this, so I= 9;ll assume you know what you're getting yourself into :).

In pr= actice, what you'll have is likely at least 2 partitions (if not separa= te hard drives): one for Win7 and the other for Win2K.=A0 I would personall= y have 3 partitions, with one being joint storage between them.=A0 In answe= r to your application question -- in general yes.=A0 You'll have to ins= tall each app in both systems.=A0 But you can probably share files between = them.=A0 I don't know if Win2K uses NTFS (I think it does... maybe not)= .=A0 That's what I would use the 3rd partition for.


ALTERNATIVE to all of this: see virtualbox.=A0 http://www.virtualbox.org/ .=A0 This will let you se= t up a virtual machine within a host machine (i.e. a virtual Win2K inside a= host Win7).=A0 This way, you can start up Win2K inside Win7.=A0 It prevent= s you from having to reboot each time you want to change OSs, and it makes = sharing files/clipboards/etc. between OSs much easier.=A0 It's also pre= tty easy to install.=A0 The guest OS may have trouble running graphics-inte= nsive programs such as 3D-accelerated games, CAD programs, etc, but for sim= ple applications this is a good alternative to dual-booting (also easier to= set up with 2 Win systems).

Good luck!
Jason

On Sat, Jun 26, 2= 010 at 10:20 AM, John McKelvey jmmckel!^!gmail= .com <o= wner-chemistry[]ccl.net> wrote:

Sent to CCL by: John McKelvey [jmmckel-,-gmail.com]
Hello..

Whether or not this a sane endeavor, and assuming that the hardware is
adequate, I would like to create a dual-bootable machine, =A0MS-W2K and
MS-7. =A0Would it be necessary to install application software on both
OS's? =A0Would data files and software from one OS be accessible to the=
other OS, =A0such as MS-Office, etc?

Thanks,

John

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel^^gmail.com



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--
Jason M. Swails
Quan= tum Theory Project,
University of Florida
Ph.D. Graduate Student
3= 52-392-4032
--0022152d6eb1deaaf50489f1524b-- From owner-chemistry@ccl.net Sat Jun 26 14:21:00 2010 From: "Jim Kress ccl_nospam(_)kressworks.com" To: CCL Subject: CCL: Dual-booting two MS-OSs on a machine Message-Id: <-42204-100626140241-3986-hXK9gq9tkMHHpzy6TvlSpA+/-server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 26 Jun 2010 14:02:28 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam**kressworks.com] MS Virtual PC will allow Win XP to be emulated on Win 7 machines. Don't know about Win2K. Here is more info: http://www.microsoft.com/windows/virtual-pc/default.aspx Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com%x%ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com%x%ccl.net] On Behalf Of John McKelvey jmmckel!^!gmail.com Sent: Saturday, June 26, 2010 10:20 AM To: Kress, Jim Subject: CCL: Dual-booting two MS-OSs on a machine Sent to CCL by: John McKelvey [jmmckel-,-gmail.com] Hello.. Whether or not this a sane endeavor, and assuming that the hardware is adequate, I would like to create a dual-bootable machine, MS-W2K and MS-7. Would it be necessary to install application software on both OS's? Would data files and software from one OS be accessible to the other OS, such as MS-Office, etc? Thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel^^gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt