[lammps-users] delete_atoms

Dear Ganesh,

At our place, we have simulated a similar system.
The steps we followed were:

  1. Create a block of solid (say Iron) and cut out the shape you want and write out the coordinates.

  2. Create an fcc latice of points, such that number density of points = number density of water molecules you desire.
    Cut out a hollow in this lattice, such that the solid will be able to fit in this hollow, along with some tolerence.
    Write out these coordinates.

  3. Replace each point written out with a water molecule, using a simple script/ C code.

  4. Merge the solid and water files into an input data file.