From owner-chemistry@ccl.net Sun Feb 11 11:49:00 2007 From: "neeraj misra misraneeraj=-=gmail.com" To: CCL Subject: CCL:G: ERROR in running gaussian Message-Id: <-33584-070211102101-18659-nZvo4YgxuPBLulvEAcQ1hQ+/-server.ccl.net> X-Original-From: "neeraj misra" Content-Type: multipart/mixed; boundary="----=_Part_56847_20865943.1171201220184" Date: Sun, 11 Feb 2007 05:40:20 -0800 MIME-Version: 1.0 Sent to CCL by: "neeraj misra" [misraneeraj_._gmail.com] ------=_Part_56847_20865943.1171201220184 Content-Type: multipart/alternative; boundary="----=_Part_56848_16537958.1171201220184" ------=_Part_56848_16537958.1171201220184 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline i am sending two new files with the same problem( error shown in the input files by gaussian).Please comment. thanks On 2/9/07, Tamas Gunda tgunda2.(!).puma.unideb.hu wrote: > > > Sent to CCL by: "Tamas Gunda" [tgunda2---puma.unideb.hu] > > I checked the pdb file and it is very odd. The structure is distorted. It > seems as if it would have been originally an > x-ray file and it was converted to Cartesian coordinates using wrong cell > parameters. You should step back and re-check > the coordinates from the original source. > > Prof. Tamas E. Gunda > Dept. of Pharmaceutical Chemistry > University of Debrecen > H-4010 Debrecen, POBox 36 > Hungary > > tgunda2 {at} puma.unideb.hu > > > > ----- Original Message ----- > > From: "neeraj misra misraneeraj###gmail.com" > To: "Gunda, Tamas " > Sent: Friday, February 09, 2007 0:33 > Subject: CCL:G: ERROR in running gaussian > > > > > > Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com] > > > > I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE INPUT > > FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT > > PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR. > > > > The Gaussian input file can be looked at: > > http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt > > while the PDB file at: > > http://www.ccl.net/temp/TAN2-PDB.txt > > > > > > -- > > neeraj misra > > ab initio research lab > > department of physics > > lucknow university 226006 > > india> > > > -- neeraj misra ab initio research lab department of physics lucknow university 226006 india ------=_Part_56848_16537958.1171201220184 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
i am sending two new files with the same problem( error shown in the input files by gaussian).Please comment.
                                                thanks

 
On 2/9/07, Tamas Gunda tgunda2.(!).puma.unideb.hu <owner-chemistry(!)ccl.net> wrote:

Sent to CCL by: "Tamas Gunda" [tgunda2---puma.unideb.hu ]

I checked the pdb file and it is very odd. The structure is distorted. It seems as if it would have been originally an
x-ray file and it was converted to Cartesian coordinates using  wrong cell parameters. You should step back and re-check
the coordinates from the original source.

Prof. Tamas E. Gunda
Dept. of Pharmaceutical Chemistry
University of Debrecen
H-4010 Debrecen, POBox 36
Hungary

tgunda2 {at} puma.unideb.hu



----- Original Message -----
> From: "neeraj misra misraneeraj###gmail.com" <owner-chemistry%a%ccl.net>
To: "Gunda, Tamas " <tgunda2%a%puma.unideb.hu>
Sent: Friday, February 09, 2007 0:33
Subject: CCL:G: ERROR in running gaussian


>
> Sent to CCL by: "neeraj misra" [misraneeraj(0)gmail.com]
>
> I AM REPEATEDLY GETTING AN ERROR FOR THE FOLLOWING STRUCTURE WHOSE INPUT
> FILE I AM SENDING AS AN ATTACHMENT.THE GAUSSIAN PROCESSING SIMPLY CANNOT
> PROCEDD AFTER A FEW SECONDS.PLEASE HELP ME IN LOCATING THE ERROR.
>
> The Gaussian input file can be looked at:
>   http://www.ccl.net/temp/TAN2OPTAMP1-inp.txt
> while the PDB file at:
>   http://www.ccl.net/temp/TAN2-PDB.txt
>
>
> --
> neeraj misra
> ab initio research lab
> department of physics
> lucknow university 226006
> india>
>
>



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--
neeraj misra
ab initio research lab
department of physics
lucknow university 226006
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