Hi,
I would like to use variables within group and set commands. Is there
a way to do this. I briefly tried to explain what i would like to do
below.
My system consists of polymer beads between two substrates each
consists of two layers.
I used a custom fcc lattice to generate atoms of each substrate layers.
Briefly what i am trying to do is as fallows;
i want to pick substrate atoms at the layer close to polymers,
then change the substrate atom type,
and then calculate the interaction energy between polymer beads and
substrate atoms whose types are changed.
and i want to this process N types.
Variable command deals with
generating atom IDs to select for type changing,
i used something like this for this purpose;
variable ty1 equal random(1,520,232667)
variable ty2 equal random(0,1,977554)
variable typereact equal 4*round(v_ty1)-round(v_ty2)+20000
this kind of variable generates integers which can be used for atomIDs
to select,
knowing the IDs i must change their types and add them into a group,
thus i can use group/group command to calculate energy between polymer
beads and type-changed substrate atoms.
this requires group and set command accept the variable.
so i am after something like this,
group typechanged id == v_typereact
set atom v_typereact type 3
is there a way to do this?
Best regards
Murat