CCL: Gaussian - partial optimization
- From: Joslyn Y Kravitz <jyudenfr[]umich.edu>
- Subject: CCL: Gaussian - partial optimization
- Date: Mon, 19 Sep 2005 10:12:35 -0400 (EDT)
Sent to CCL by: Joslyn Y Kravitz [jyudenfr[]umich.edu]
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You should define your coordinates using internal rather than
cartesian
coordinates. If you define the distance between the molecules as one of
the bond lengths then you can freeze that bond length and the two
molecules should stay put. In fact, you can freeze all coordinates
except
for the atoms in the hydroxyl groups.
Joslyn Kravitz
On Mon, 19 Sep 2005, CCL wrote:
Hi,
I'm trying to establish a mutual orientation of two hydroxyl groups in
a dimeric system (Gaussian).
Unfortunately, when I perform a partial optimization of these groups the
relative distance beetwen two molecules is also changing.
What could be done to optimize only hydroxyls while keeping the rest of
the system in its initial coordinates?