From: Esteban Gabriel Vega Hissi <egvega[A]gmail.com>
Subject: CCL:G: To perform constrained Optimization.
Date: Wed, 2 Jun 2010 16:32:00 +0200
Hi Morad,
If you do so, fixing xyz positions of 2 atoms your don't
let them move at all, so there will be other variables involving other atoms
that won't optimize , and what you want to fix is only the distance between
them.
I insist that reduntant coordinates can be used.
Dear Santhanamoorthi, A good way to fix two unbonded atoms at a
particular distance during the optimization is doing partial optimization using
opt=z-matrix. Generate the coordinates of your molecule as Z-matrix and then as
Cartesian coordinates. Copy XYZ values
for both atoms then past in their corresponding positions in Z-matrix i.e. mixed
coordinates. By this method you gave constant values for the positions of these
atoms during the optimization. Opt=z-matrix is necessary for such input
file.
Cheers, Morad
Sent to CCL by:
"santhanamoorthi 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 atoms at a
particular distance. Is it possible in Gaussian?
Thanks in Advance
-= This is automatically added to each
message by the mailing script =- To recover the email address of the author
of the message, please change the strange characters on the top line to the
-x- sign. You can also E-mail to subscribers: CHEMISTRY-x-ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message