From owner-chemistry- at -ccl.net Wed Jun 2 09:22:00 2010 From: "Morad El-Hendawy m80elhendawy ~~ yahoo.com" To: CCL Subject: CCL:G: To perform constrained Optimization. Message-Id: <-42040-100602083255-30776-OPYBOhNxxiooABKVUCTQww===server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-2004368471-1275478365=:20098" Date: Wed, 2 Jun 2010 04:32:45 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy[-]yahoo.com] --0-2004368471-1275478365=:20098 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Santhanamoorthi, A good way to=A0 fix=A0 two unbonded atoms at a particular distance during = the optimization is doing partial optimization using opt=3Dz-matrix. Genera= te the coordinates of your molecule as Z-matrix and then as Cartesian coord= inates. Copy XYZ values for both atoms then past in their corresponding pos= itions in Z-matrix i.e. mixed coordinates. By this method you gave constant= values for the positions of these atoms during the optimization. Opt=3Dz-m= atrix is necessary for such input file. Cheers, Morad=20 --- On Tue, 6/1/10, santhanamoorthi N santhanamoorthi[#]rediffmail.com wrote: > From: santhanamoorthi N santhanamoorthi[#]rediffmail.com Subject: CCL:G: To perform constrained Optimization. To: "El-Hendawy, Morad Metwally " Date: Tuesday, June 1, 2010, 12:03 PM Sent to CCL by: "santhanamoorthi=A0 N" [santhanamoorthi]-[rediffmail.com] Is it Possible to fix the two unbonded atoms at a particular distance while= optimization? For example, in Dipeptide, i want to fix the Two oxygen atom= s at a particular distance. Is it possible in Gaussian?=20 Thanks in Advance -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-2004368471-1275478365=:20098 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Santhanamoorthi,
A good way to  = fix  two unbonded atoms at a particular distance during the optimizati= on is doing partial optimization using opt=3Dz-matrix. Generate the coordin= ates of your molecule as Z-matrix and then as Cartesian coordinates. Copy XYZ values for both atoms then pas= t in their corresponding positions in Z-matrix i.e. mixed coordinates. By t= his method you gave constant values for the positions of these atoms during= the optimization. Opt=3Dz-matrix is necessary for such input file.
Chee= rs,
Morad

--- On Tue, 6/1/10, santhanamoorthi N santhanamoort= hi[#]rediffmail.com <owner-chemistry~!~ccl.net> wrote:

From: santhanamoorthi N santhanamoorthi[#]rediff= mail.com <owner-chemistry~!~ccl.net>
Subject: CCL:G: To perform constrained = Optimization.
To: "El-Hendawy, Morad Metwally " <m80elhendawy= ~!~yahoo.com>
Date: Tuesday, June 1, 2010, 12:03 PM


Sent to CCL by: "santhanamoorthi  N" [santhanamoort= hi]-[rediffmail.com]
Is it Possible to fix the two unbonded atoms at a p= articular distance while optimization? For example, in Dipeptide, i want to= fix the Two oxygen atoms at a particular distance. Is it possible in Gauss= ian?

Thanks in Advance



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