I have a rigid-body system, 1 molecule consists of 7 atoms (3 types of atoms). I have generated a quenched state of the system on which I want to do tensile test. I want to define two regions at the x-boundaries such that the regions consist of approximately 2-layers of molecules. These regions will move with equal and opposite velocities along x-direction.
I can define the regions but the problem is, for some molecules, some atoms are within the region and some are out of the region. Part of the input script is given below:
group center type 1
group side2 type 2
group side3 type 3
region r1 block 0.0 44.04426 EDGE EDGE EDGE EDGE units box
region r2 block 484.48687 528.53113 EDGE EDGE EDGE EDGE units box
region boundary union 2 r1 r2
group boundary region boundary
group mobile subtract all boundary
group wall1 region r1
group wall2 region r2
group new1 intersect boundary center
group new2 intersect boundary side2
group new3 intersect boundary side3
set group new1 type 4
set group new2 type 5
set group new3 type 6
I want to say that if the type-1 atom of the molecule is within the region then the entire molecule is within the region. How can I do that?
Any suggestion is highly appreciated.