From owner-chemistry@ccl.net Wed Aug 27 05:43:00 2008 From: "Goedele Roos groos~!~vub.ac.be" To: CCL Subject: CCL:G: ONIOM calculation errors. Help! Message-Id: <-37637-080827051849-24264-FwdrtLePqUReKlolx/TTcA:-:server.ccl.net> X-Original-From: Goedele Roos Date: Wed, 27 Aug 2008 10:36:11 +0200 (CEST) Sent to CCL by: Goedele Roos [groos(~)vub.ac.be] I will try to answer your questions concerning ONIOM: > >1. I used gaussview3 to prepare the input file for ONIOM. It works ok for the high layer, but after I set the charge for the low layer to be -2 (two Asp in the low layer), it can't let me to set the multiplicity to be 1 (it only provides the options of 2, 4, etc). This happens for both amber and am1. If I change the multiplicity to be 1 manually in the gaussian input file it generated, it will complain can't combine multiplicity 1 with 258 electrons. What could be the problem of this? > The low layer calculates the whole system: both the high layer part and the part that you call the low layer. So, for the charge, you must give the charge of the entire system. >2. When I tried to run with multiplicity to be 2 and use am1 for the low layer, it ran for about one day and got error complaining "unable to achieve self-consistence". I have used SCF(maxcycle=2000). How can I solve this problem? Maybe you can first try to get the multiplicity and the charge right... > >3. When I tried to run low layer using amber, it keeps complaining "Missing atomic parameters for atom 204". How can I know what parameters it missing and how can I add those parameters? You can add parameters at the end of your input file. But I am not the right person to tell you how to create parameters as I do not work with force fields. Goedele > >I really appreciate your help! > >Yuanyuan Cui >wicky.cc..gmail.com >Cambridge, MA >USA> > > > ______________________________ Goedele Roos, PhD Department of General Chemistry and VIB Department of Molecular and Cellular Interactions, Brussels Center for Redox Biology Vrije Universiteit Brussel Building E, room 4.16 Pleinlaan 2 1050 Brussel Belgium phone: +32 2 6291992 fax: +32 2 6291963 E-mail: groos**vub.ac.be http://www.vib.be/ http://redox.vub.ac.be/ From owner-chemistry@ccl.net Wed Aug 27 07:15:01 2008 From: "Wendy Anne Warr wendy]^[warr.com" To: CCL Subject: CCL: ACS Report Series Issue 31 Message-Id: <-37638-080827071311-2288-fzYkB2w7oYhv4v55sza02A:+:server.ccl.net> X-Original-From: "Wendy Anne Warr" Date: Wed, 27 Aug 2008 07:13:08 -0400 Sent to CCL by: "Wendy Anne Warr" [wendy,+,warr.com] Chemical Information and Computation 2008, Number One 235th ACS National Meeting and Exposition New Orleans, LA, April 6-10, 2008 The contents list is on the Web at http://www.warr.com/morepubs.html. The report includes: news from more than 70 companies (including some not exhibiting) condensed press releases for the first six months of 2008 accurate transcripts of presentations, complete with color figures and literature references, with the following themes: o public cheminformatics resources o cheminformatics implications of collaborations between academia and industry o cheminformatics education o challenges in structure searching o open meetings of the ACS committees on ACS Publications and CAS report of a panel discussion on evolving use of chemical information, touching on topics such as networked biology, visualization, small molecules and properties, searching and Web 2.0, generating knowledge, search interfaces, serendipity, recommendations, text mining, data quality, data capture and data sharing. Our 140-page reports provide twice-yearly updates on the state of the art in chemical information, computational chemistry and electronic publishing. Contact me by email for further details. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy . warr.com http://www.warr.com From owner-chemistry@ccl.net Wed Aug 27 07:51:01 2008 From: "Khaled El-Sayed El-Kelany elkelanystar2008\a/yahoo.com" To: CCL Subject: CCL: analysis of potential energy Message-Id: <-37639-080827071908-4292-8/uBRLEnlTCrS7r2KxhNfA|*|server.ccl.net> X-Original-From: "Khaled El-Sayed El-Kelany" Date: Wed, 27 Aug 2008 07:19:04 -0400 Sent to CCL by: "Khaled El-Sayed El-Kelany" [elkelanystar2008-x-yahoo.com] Dir collagues I ask for a program help me in carrying an analysis of the potential energy to three or more vectors according to Fourier series. Or even how can i do this manually.The equation which i use V()=1/2v1(1-cos)+1/2v2(1-cos2)+1/2v3(1-cos3)+.............. where is an angle and V is the total energy at this angle Thanks From owner-chemistry@ccl.net Wed Aug 27 08:30:00 2008 From: "Wendy A Warr wendy\a/warr.com" To: CCL Subject: CCL: ACS Report Series Issue 31 Message-Id: <-37640-080827082032-10628-yTEsPAc3GHU4n7TgQSqFwA : server.ccl.net> X-Original-From: "Wendy A Warr" Date: Wed, 27 Aug 2008 08:20:28 -0400 Sent to CCL by: "Wendy A Warr" [wendy() warr.com] The contents list is on the Web at http://www.warr.com/morepubs.html. Wendy From owner-chemistry@ccl.net Wed Aug 27 09:07:01 2008 From: "Tamas Gunda tgunda2..puma.unideb.hu" To: CCL Subject: CCL: 2nd time Chemdraw2002 Message-Id: <-37641-080827050807-22785-sKFt/Hgs6iQYNm6ZnvScbw##server.ccl.net> X-Original-From: "Tamas Gunda" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Wed, 27 Aug 2008 10:30:19 +0200 MIME-Version: 1.0 Sent to CCL by: "Tamas Gunda" [tgunda2,puma.unideb.hu] Transfer to where? Do you mean that a drawing from ChemDraw into another application (such Word?). Or simply pasting a drawing from one ChemDraw window to another one? In the latter case, there is a bug even in the latest ChemDraw that if the settings of the two windows are not the same, not all of properties are converted properly. One has to reapply the settings as nevessary. On the other hand, a chemdraw document can contain & use max. 22 colors. (foreground, background + 20 others). If all colors are used in both documents, then on copy/pasting a structure the colors might tget mixed up. Especially color #20 can behave oddly, obviously a bug. What do you mean "some bad spots apear on it."? T. Gunda ----- Original Message ----- > From: "Mr shabbir shabbir!^!nenu.edu.cn" To: "Gunda, Tamas E " Sent: Tuesday, August 26, 2008 14:31 PM Subject: CCL: 2nd time Chemdraw2002 > > Sent to CCL by: "Mr shabbir" [shabbir * nenu.edu.cn] > Hi > I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw > window that figure changes its color and some bad spots apear on it.I used > many ways but no effect.Any body now how to paste figure in chmdraw so > that it can not change its orginality. > Highly appreciating the answer > > Mr Shabbir > shabbir(!)nenu.edu.cn > > From owner-chemistry@ccl.net Wed Aug 27 10:22:01 2008 From: "rosi ombrato r.ombrato * angelini.it" To: CCL Subject: CCL: apo enzyme Message-Id: <-37642-080827091327-14357-a4md6VZ5ISxk60n0Ewg/eQ ~~ server.ccl.net> X-Original-From: "rosi ombrato" Date: Wed, 27 Aug 2008 09:13:23 -0400 Sent to CCL by: "rosi ombrato" [r.ombrato++angelini.it] hi, I would like to known if it's possible to use apo structure to do virtual screening. holo strucutre doesn't esist. thank rosella ACRAF. ple stazione pomezia rm r.ombrato*angeelini.it From owner-chemistry@ccl.net Wed Aug 27 10:56:01 2008 From: "zohreh karimzadeh zohrehkarimzadeh[#]yahoo.com" To: CCL Subject: CCL: molecular radius?? Message-Id: <-37643-080827105214-30602-WCEfqx7TYwjIc6ieQoo9kg^-^server.ccl.net> X-Original-From: "zohreh karimzadeh" Date: Wed, 27 Aug 2008 10:52:09 -0400 Sent to CCL by: "zohreh karimzadeh" [zohrehkarimzadeh++yahoo.com] Dear All I need to know hard sphere diameter of an molecule(cationicpart of an ionic liquid=EMIM+) Could Possibly guid me how can i find it?? Best regards Z.Karimzadeh From owner-chemistry@ccl.net Wed Aug 27 12:06:01 2008 From: "Pablo Englebienne pablo.englebienne/./mcgill.ca" To: CCL Subject: CCL: apo enzyme Message-Id: <-37644-080827115923-21400-w/WLxU45qkX+lpMiT1RWYg-.-server.ccl.net> X-Original-From: Pablo Englebienne Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 27 Aug 2008 11:59:08 -0400 MIME-Version: 1.0 Sent to CCL by: Pablo Englebienne [pablo.englebienne() mcgill.ca] I'm assuming you're thinking of a docking-based VS. In practice, you are always "cross-docking" a compound to a protein structure that it wasn't crystallized with, even if the source of the enzyme is a holoenzyme with the ligand stripped out. From this aspect, using an apoenzyme does not change the experiment. However, you need to consider the possibility of induced-fit or binding site flexibility. If there are conformational changes in the protein upon ligand binding, your apo enzyme structure will not reflect them, so the results of the VS might be unreliable. It all boils down to the GIGO principle... Regards, -- Pablo Englebienne, PhD Student, Moitessier research group Department of Chemistry, McGill University 801 Sherbrooke Street West Otto Maass bldg, room 206 H3A 2K6 Montréal, Québec, Canada Tel (514) 398-5501 Fax (514) 398-2382 "Progress is made by lazy men looking for easier ways to do things." - Robert A. Heinlein rosi ombrato r.ombrato * angelini.it wrote: > Sent to CCL by: "rosi ombrato" [r.ombrato++angelini.it] > hi, > > I would like to known if it's possible to use apo structure to do virtual screening. holo strucutre doesn't esist. > > thank > rosella > ACRAF. ple stazione pomezia rm > r.ombrato:angeelini.it From owner-chemistry@ccl.net Wed Aug 27 12:59:00 2008 From: "Elaine Meng meng|,|cgl.ucsf.edu" To: CCL Subject: CCL: apo enzyme Message-Id: <-37645-080827121228-25184-PQpIwvNQopYT19nGeOWqnQ,server.ccl.net> X-Original-From: "Elaine Meng" Date: Wed, 27 Aug 2008 12:12:24 -0400 Sent to CCL by: "Elaine Meng" [meng:+:cgl.ucsf.edu] > I would like to known if it's possible to use apo structure to do virtual > screening. holo strucutre doesn't esist. Hi Rosella, Of course it is possible, but success depends on the individual protein (especially how much the conformation changes) and docking protocol. You can take a look at papers comparing results of docking to the complexed and uncomplexed protein conformations. Here is one such paper: McGovern SL, Shoichet BK. Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. J Med Chem. 2003 Jul 3;46(14):2895-907. PMID: 12825931 Good luck, Elaine ----- Elaine C. Meng, Ph.D. meng__cgl.ucsf.edu UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html From owner-chemistry@ccl.net Wed Aug 27 13:33:00 2008 From: "Kaliappan Muthukumar muthukumar2k3[-]gmail.com" To: CCL Subject: CCL: 2nd time Chemdraw2002 Message-Id: <-37646-080827131325-6022-yhdQNg4IxEhWVa6CEtgGMg{}server.ccl.net> X-Original-From: "Kaliappan Muthukumar" Content-Type: multipart/alternative; boundary="----=_Part_29665_17650231.1219853426308" Date: Wed, 27 Aug 2008 17:10:26 +0100 MIME-Version: 1.0 Sent to CCL by: "Kaliappan Muthukumar" [muthukumar2k3 * gmail.com] ------=_Part_29665_17650231.1219853426308 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Try this, Cut the picture from Chemdraw Go to Word --> Edit ---> Paste special ----> Choose 'enhanced meta file' ----> and OK It will be in your word document as a Picture file, and you cant take it back to chemdraw, once you paste it. Best regards, MK On Wed, Aug 27, 2008 at 9:30 AM, Tamas Gunda tgunda2..puma.unideb.hu < owner-chemistry%a%ccl.net> wrote: > > Sent to CCL by: "Tamas Gunda" [tgunda2,puma.unideb.hu] > Transfer to where? Do you mean that a drawing from ChemDraw into another > application (such Word?). Or simply pasting a drawing from one ChemDraw > window to another one? > > In the latter case, there is a bug even in the latest ChemDraw that if the > settings of the two windows are not the same, not all of properties are > converted properly. One has to reapply the settings as nevessary. On the > other hand, a chemdraw document can contain & use max. 22 colors. > (foreground, background + 20 others). If all colors are used in both > documents, then on copy/pasting a structure the colors might tget mixed up. > Especially color #20 can behave oddly, obviously a bug. > > What do you mean "some bad spots apear on it."? > > > T. Gunda > > > ----- Original Message ----- > >> From: "Mr shabbir shabbir!^!nenu.edu.cn" >> > To: "Gunda, Tamas E " > Sent: Tuesday, August 26, 2008 14:31 PM > Subject: CCL: 2nd time Chemdraw2002 > > > >> Sent to CCL by: "Mr shabbir" [shabbir * nenu.edu.cn] >> Hi >> I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw >> window that figure changes its color and some bad spots apear on it.I used >> many ways but no effect.Any body now how to paste figure in chmdraw so that >> it can not change its orginality. >> Highly appreciating the answer >> >> Mr Shabbir >> shabbir(!)nenu.edu.cnhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- ---------------------------------------------------------- ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS With My Best Wishes, Kaliappan Muthukumar, ------------------------------------------------------------ ------=_Part_29665_17650231.1219853426308 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Try this,
 
Cut the picture from Chemdraw
 
Go to Word --> Edit ---> Paste special ----> Choose 'enhanced meta file' ----> and OK
 
It will be in your word document as a Picture file, and you cant take it back to chemdraw, once you paste it.
 
Best regards,
MK
 
 
 
On Wed, Aug 27, 2008 at 9:30 AM, Tamas Gunda tgunda2..puma.unideb.hu <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: "Tamas Gunda" [tgunda2,puma.unideb.hu]
Transfer to where? Do you mean that a drawing from ChemDraw into another application (such Word?). Or simply pasting a drawing from one ChemDraw window to another one?

In the latter case, there is a bug even in the latest ChemDraw that if the settings of the two windows are not the same, not all of properties are converted properly. One has to reapply the settings as nevessary. On the other hand, a chemdraw document can contain & use max. 22 colors. (foreground, background + 20 others). If all colors are used in both documents, then on copy/pasting a structure the colors might tget mixed up. Especially color #20 can behave oddly, obviously a bug.

What do you mean "some bad spots apear on it."?


T. Gunda


----- Original Message -----
From: "Mr shabbir shabbir!^!nenu.edu.cn" <owner-chemistry/a\ccl.net>
To: "Gunda, Tamas E " <tgunda2/a\puma.unideb.hu>
Sent: Tuesday, August 26, 2008 14:31 PM
Subject: CCL: 2nd time Chemdraw2002



Sent to CCL by: "Mr  shabbir" [shabbir * nenu.edu.cn]
Hi
I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw window that figure changes its color and some bad spots apear on it.I used many ways but no effect.Any body now how to paste figure in chmdraw so that it can not change its orginality.
Highly appreciating the answer

Mr Shabbir
shabbir(!)nenu.edu.cn





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--
----------------------------------------------------------
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND
IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED
AND SO TRANSFORMED IT IS LITERATURE.

-- JOHN BURROUGHS

With My Best Wishes,
Kaliappan Muthukumar,
------------------------------------------------------------
------=_Part_29665_17650231.1219853426308-- From owner-chemistry@ccl.net Wed Aug 27 15:45:01 2008 From: "irfan ahmad irfaahmad#,#gmail.com" To: CCL Subject: CCL: 2nd time Chemdraw2002 Message-Id: <-37647-080827153545-28686-STi57LGUwU1E94AcjxzELw|a|server.ccl.net> X-Original-From: "irfan ahmad" Content-Type: multipart/alternative; boundary="----=_Part_32538_14652314.1219865707592" Date: Thu, 28 Aug 2008 03:35:07 +0800 MIME-Version: 1.0 Sent to CCL by: "irfan ahmad" [irfaahmad_-_gmail.com] ------=_Part_32538_14652314.1219865707592 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline *Thanks to reply as you told, its right but our problem is that when we insert TIFF or any other format picture in chemdraw, * *picture chages its quality in other words we want to paste pictrure into chemdraw (and it should have its original form ). * *waiting for suggestions* ** On 8/28/08, Kaliappan Muthukumar muthukumar2k3[-]gmail.com < owner-chemistry=ccl.net> wrote: > > Try this, > > Cut the picture from Chemdraw > > Go to Word --> Edit ---> Paste special ----> Choose 'enhanced meta file' > ----> and OK > > It will be in your word document as a Picture file, and you cant take it > back to chemdraw, once you paste it. > > Best regards, > MK > > > > On Wed, Aug 27, 2008 at 9:30 AM, Tamas Gunda tgunda2..puma.unideb.hu < > owner-chemistry]*[ccl.net> wrote: > >> >> Sent to CCL by: "Tamas Gunda" [tgunda2,puma.unideb.hu] >> Transfer to where? Do you mean that a drawing from ChemDraw into another >> application (such Word?). Or simply pasting a drawing from one ChemDraw >> window to another one? >> >> In the latter case, there is a bug even in the latest ChemDraw that if the >> settings of the two windows are not the same, not all of properties are >> converted properly. One has to reapply the settings as nevessary. On the >> other hand, a chemdraw document can contain & use max. 22 colors. >> (foreground, background + 20 others). If all colors are used in both >> documents, then on copy/pasting a structure the colors might tget mixed up. >> Especially color #20 can behave oddly, obviously a bug. >> >> What do you mean "some bad spots apear on it."? >> >> >> T. Gunda >> >> >> ----- Original Message ----- >> >>> From: "Mr shabbir shabbir!^!nenu.edu.cn" >>> >> To: "Gunda, Tamas E " >> Sent: Tuesday, August 26, 2008 14:31 PM >> Subject: CCL: 2nd time Chemdraw2002 >> >> >> >>> Sent to CCL by: "Mr shabbir" [shabbir * nenu.edu.cn] >>> Hi >>> I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw >>> window that figure changes its color and some bad spots apear on it.I used >>> many ways but no effect.Any body now how to paste figure in chmdraw so that >>> it can not change its orginality. >>> Highly appreciating the answer >>> >>> Mr Shabbir >>> shabbir(!)nenu.edu.cn >>> >>> >>> >> >> >> E-mail to subscribers: CHEMISTRY]*[ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST]*[ccl.net or useConferences: >> http://server.ccl.net/chemistry/announcements/conferences/>> >> >> > > > -- > ---------------------------------------------------------- > ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND > IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED > AND SO TRANSFORMED IT IS LITERATURE. > > -- JOHN BURROUGHS > > With My Best Wishes, > Kaliappan Muthukumar, > ------------------------------------------------------------ > > ------=_Part_32538_14652314.1219865707592 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Thanks to reply as you told, its right but our problem is that when we insert TIFF or any other format picture in chemdraw,
picture chages its quality in other words we want to paste pictrure into chemdraw (and it should have its original form ).
waiting for suggestions
 
 


 
On 8/28/08, Kaliappan Muthukumar muthukumar2k3[-]gmail.com <owner-chemistry=ccl.net> wrote:
Try this,
 
Cut the picture from Chemdraw
 
Go to Word --> Edit ---> Paste special ----> Choose 'enhanced meta file' ----> and OK
 
It will be in your word document as a Picture file, and you cant take it back to chemdraw, once you paste it.
 
Best regards,
MK
 
 
 
On Wed, Aug 27, 2008 at 9:30 AM, Tamas Gunda tgunda2..puma.unideb.hu <owner-chemistry]*[ccl.net> wrote:

Sent to CCL by: "Tamas Gunda" [tgunda2,puma.unideb.hu]
Transfer to where? Do you mean that a drawing from ChemDraw into another application (such Word?). Or simply pasting a drawing from one ChemDraw window to another one?

In the latter case, there is a bug even in the latest ChemDraw that if the settings of the two windows are not the same, not all of properties are converted properly. One has to reapply the settings as nevessary. On the other hand, a chemdraw document can contain & use max. 22 colors. (foreground, background + 20 others). If all colors are used in both documents, then on copy/pasting a structure the colors might tget mixed up. Especially color #20 can behave oddly, obviously a bug.

What do you mean "some bad spots apear on it."?


T. Gunda


----- Original Message -----
From: "Mr shabbir shabbir!^!nenu.edu.cn" <owner-chemistry/a\ccl.net>
To: "Gunda, Tamas E " <tgunda2/a\puma.unideb.hu>
Sent: Tuesday, August 26, 2008 14:31 PM
Subject: CCL: 2nd time Chemdraw2002



Sent to CCL by: "Mr  shabbir" [shabbir * nenu.edu.cn]
Hi
I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw window that figure changes its color and some bad spots apear on it.I used many ways but no effect.Any body now how to paste figure in chmdraw so that it can not change its orginality.
Highly appreciating the answer

Mr Shabbir
shabbir(!)nenu.edu.cn





E-mail to subscribers: CHEMISTRY]*[ccl.net or use:
    http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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http://www.ccl.net/chemistry/sub_unsub.shtml

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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
----------------------------------------------------------
... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND
IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED
AND SO TRANSFORMED IT IS LITERATURE.

-- JOHN BURROUGHS

With My Best Wishes,
Kaliappan Muthukumar,
------------------------------------------------------------
 

------=_Part_32538_14652314.1219865707592-- From owner-chemistry@ccl.net Wed Aug 27 19:49:00 2008 From: "Shina Lynn Kamerlin skamerli^^^usc.edu" To: CCL Subject: CCL:G: Specifying charges in QM calculations Message-Id: <-37648-080827194807-14692-ffvouW64MN7TXm0qGrrflA~!~server.ccl.net> X-Original-From: "Shina Lynn Kamerlin" Date: Wed, 27 Aug 2008 19:48:03 -0400 Sent to CCL by: "Shina Lynn Kamerlin" [skamerli===usc.edu] Hello! I want to do a single point correction to the SCF energy of a gas-phase optimised geometry using COSMO, however, I want to for various reasons specify the charges myself rather than have Gaussian calculate them. There must be some way to specify the charges in advance? The question is how? If anyone knows and could tell me, I would be really grateful! Thanks, Lynn Kamerlin From owner-chemistry@ccl.net Wed Aug 27 22:13:01 2008 From: "Vincent Xianlong Wang xloongw|yahoo.com" To: CCL Subject: CCL: analysis of potential energy Message-Id: <-37649-080827221030-20305-wHPpRNODsC1hbDXE7ovC9g a server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Type: text/plain; charset=us-ascii Date: Wed, 27 Aug 2008 19:10:09 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw|*|yahoo.com] Dear Khaled, The curve fitting programs can do that for you. There are many of them available, both free and commerical. I myself have used Mathematica and Origin for the purpose. Best regards, Vincent ----- Original Message ---- > From: Khaled El-Sayed El-Kelany elkelanystar2008a/yahoo.com To: "Wang, Xianlong " Sent: Wednesday, August 27, 2008 7:19:04 PM Subject: CCL: analysis of potential energy Sent to CCL by: "Khaled El-Sayed El-Kelany" [elkelanystar2008-x-yahoo.com] Dir collagues I ask for a program help me in carrying an analysis of the potential energy to three or more vectors according to Fourier series. Or even how can i do this manually.The equation which i use V()=1/2v1(1-cos)+1/2v2(1-cos2)+1/2v3(1-cos3)+.............. where is an angle and V is the total energy at this angle Thankshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt