From owner-chemistry@ccl.net Mon May 21 00:36:00 2012
From: "Sobia Ahsan halim sobia_halim|*|yahoo.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: softwares for FBDD
Message-Id: <-46945-120521003426-13899-gBGlCMWr09d4LIZANAz9uQ!=!server.ccl.net>
X-Original-From: "Sobia Ahsan halim" <sobia_halim(-)yahoo.com>
Date: Mon, 21 May 2012 00:34:23 -0400


Sent to CCL by: "Sobia Ahsan halim" [sobia_halim|a|yahoo.com]
Hi everybody,

Anybody please let me know is there any freely available program/software which 
can dock, link and optimize fragments and predict the route of synthesis of 
compounds which are generated through FBDD? Looking for kind cooperation.

Thanks in advance

Sobia


From owner-chemistry@ccl.net Mon May 21 23:28:00 2012
From: "Nguyen Minh Ly nguyenminhly2209[*]yahoo.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: SN! transition state
Message-Id: <-46946-120521210440-27100-WAblihHHRp0J61iRYD+s6w++server.ccl.net>
X-Original-From: "Nguyen Minh Ly" <nguyenminhly2209..yahoo.com>
Date: Mon, 21 May 2012 21:04:38 -0400


Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209 .. yahoo.com]
Hi all,
I have optimized my structure (C4H9Cl) to find SN1 transition state (The
first stage).Maybe my SN1 transition state is wrong because in the first state of SN1 reaction, the transition state have C in C - Cl which sp3 Carbon. But in my structure, C in C - Cl is sp2 carbon.
I don't know the keyword or command to run this reaction.
Can you give me an example to run "Optimizaton" with QST3.
Moreover, I don't know how to use "Solution Model" (CPCM, SCIPCM, or IPCM,.....!). Which method I should use ? : HF, DTF, or MP2,.... ?

Please help me. Although I run Optimizaiton hundreds times, I can't find the transition state !

Thanks