I am using the GeometryConstraints block and I think I've hit a snag.
I have a simulation with just 21 atoms. I want to keep 18 of them
fixed and let 3 of them move. I want them to stay in the same (x,y)
position but relax in the z direction. I want them to do this
independantly of one another (I dont want the option 'rigid' to be
applied).
If I used the block:
%block GeometryConstraints
position from -1 to -18
center 1 2 3 0.0 0.0 1.0
%endblock GeometryConstraints
or the more extended form:
%block GeometryConstraints
position from -1 to -18
center 1 0.0 0.0 1.0
center 2 0.0 0.0 1.0
center 3 0.0 0.0 1.0
%endblock GeometryConstraints
I find that the atoms which I want to be mobile (1,2,3) do correctly
move in the z direction without changing (x,y) position but are
treated as a 'rigid' unit. Is there a way I can get round this? Or, am
I using the 'center' option incorrectly?
With thanks
Ian Shuttleworth
--
"Consensus is the negation of leadership" (Thatcher)
