From owner-chemistry@ccl.net Wed Dec 5 05:37:00 2007 From: "may abdelghani may01dz{:}yahoo.fr" To: CCL Subject: CCL: RE : CCL: For file conversion in ADF-reg Message-Id: <-35768-071205034227-31221-ELjJR76Jei49Qp0WTL0ytw%a%server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-421104370-1196844132=:44149" Date: Wed, 5 Dec 2007 09:42:12 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz,yahoo.fr] --0-421104370-1196844132=:44149 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi; With the ADFGNU, you can do all this works…you can assign the charge to your fragment in very easy way… you can obtained an input, t21 and .out for each fragment, only follow the instruction present in ADFGUI_tutorial, on pages from 196 to 126. "senthil nathan zenthil03^yahoo.co.in" a écrit : Sent to CCL by: "senthil nathan" [zenthil03[-]yahoo.co.in] Dear CCLrs, In connection with my privious question, I want to do fragment analysis for particular system. My total chemical system is neutral, but its fragment is charged species. I have done a calculation for both the fragment files separatly and I have two TAPE21 file for my fragments. For total fragment analysis I want to read some basic results form TAPE21 fragment file. Now I am using ADF trial windows version, in this version TAPE21 file will be a binary result file. I want to do this fragment TAPE21 file as input file for total fragment analysis. I unable to convert this binary file as a ADF input file. Any one of you tell me a better solution for my problem. thanking you inadvance best wishes from Senthilnathanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail --0-421104370-1196844132=:44149 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi;
 
With the ADFGNU, you can do all this works…you can assign the charge to your fragment in very easy way… you can obtained an input, t21 and .out for each fragment, only follow the instruction present in ADFGUI_tutorial, on pages from 196 to 126.


"senthil nathan zenthil03^yahoo.co.in" <owner-chemistry:-:ccl.net> a écrit :

Sent to CCL by: "senthil nathan" [zenthil03[-]yahoo.co.in]
Dear CCLrs,
In connection with my privious question, I want to do fragment analysis for particular system. My total chemical system is neutral, but its fragment is charged species. I have done a calculation for both the fragment files separatly and I have two TAPE21 file for my fragments. For total fragment analysis I want to read some basic results form TAPE21 fragment file. Now I am using ADF trial windows version, in this version TAPE21 file will be a binary result file. I want to do this fragment TAPE21 file as input file for total fragment analysis. I unable to convert this binary file as a ADF input file. Any one of you tell me a better solution for my problem.

thanking you inadvance
best wishes from
Senthilnathan


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