Dear Developers and Users of Turbomole,
I am interested in a partial optimization in cratesians
with fixing cartesians of certain atoms. In one of the posts
I found that one can do this directly in the coord file like:
0.0 0.0 0.0 h 1 1 0
(to fix z-component of the h atom in this case).
This way however didn't work out for me - during the
optimzation the atoms with the "1 1 0" mask change
their coordinates. So, I guess the right way to achieve
the aim is to use $m-matrix directive as described in the
manual. But I didn't get quite what the example in the
manual means. It looks like:
$m-matrix
1 0.0 0.0 0.0
10 1.0 0.0 0.0
11 1.0 1.0 0.0
Does it mean that atom 1 will be completely
fixed, atom 10 will be fixed in the yz-plane and
only z-component will be fixed for atom 11?
Many thanks!