From owner-chemistry@ccl.net Sat Sep 24 08:53:01 2011
From: "Ravi Kumar Venkatraman ravi.ipc.iisc*o*gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: MK fitting of ESP
Message-Id: <-45507-110924085013-8900-zxPoq6k/791QVOGSbFd3RQ#server.ccl.net>
X-Original-From: Ravi Kumar Venkatraman <ravi.ipc.iisc!=!gmail.com>
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Date: Sat, 24 Sep 2011 18:20:02 +0530
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Sent to CCL by: Ravi Kumar Venkatraman [ravi.ipc.iisc\a/gmail.com]
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*Dear all,**
*
*
*
*            When I use MK fitting procedure for generating the charges on
the molecule from ESP of the molecule, sum of all the charges on the atom is
not going to zero. I used following command to generate the charge from ESP.
**
*
*
*
*pop=mk **iop(6/42=6)**
*
*
*
*This is to get the charges independent of the orientation of the molecule.*
*
*
*Can anybody suggest me how to get zero charge when I sum over all the
charges for the above method.**
*

*With Regards,**
*
*
*
*Ravi Kumar Venkatraman,*
*c/o Prof. Siva Umapathy,**
*
*IPC Dept., IISc.,*
*Bangalore, INDIA.*
*Phone No: +91-9686933963*

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<br><div>
<strong>Dear all,</strong><strong><br></strong></div><div><strong><br></str=
ong></div><div><strong>=A0 =A0 =A0 =A0 =A0 =A0 When I use MK fitting proced=
ure for generating the charges on the molecule from ESP of the molecule, su=
m of all the charges on the atom is not going to zero. I used following com=
mand to generate the charge from ESP.</strong><strong><br>
</strong></div><div><strong><br></strong></div><div><strong>pop=3Dmk </stro=
ng><font color=3D"#ff0000"><strong>iop(6/42=3D6)</strong></font><font color=
=3D"#ff0000"><strong><br></strong></font></div><div><font color=3D"#ff0000"=
><strong><br>
</strong></font></div><div><font color=3D"#ff0000"><strong>This is to get t=
he charges independent of the orientation of the molecule.</strong></font><=
/div><div><font color=3D"#ff0000"><strong><br></strong></font></div><div><s=
trong>Can anybody suggest me how to get zero charge when I sum over all the=
 charges for the above method.</strong><font color=3D"#ff0000"><strong><br>
</strong></font></div>=A0<br><div><b>With Regards,</b><b><br></b></div><div=
><b><br></b></div><div><b>Ravi Kumar Venkatraman,</b></div><div><b>c/o Prof=
. Siva Umapathy,</b><b><br></b></div><div><b>IPC Dept., IISc.,</b></div><di=
v>
<b>Bangalore, INDIA.</b></div><div><b>Phone No: +91-9686933963</b></div><br=
>

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