Dear lammps-users,
I now know how to model a diamond lattice using the lammps lattice command,
but I have to model water molecules and combined them together. I have the
water data file from moltemplate, and I am wondering that is there any
method to make lammps not only read my data file with water but also the
commands that I create for diamond lattice? Or is there anyone can tell me
how to make a diamond lattice in moltemplate? I am a beginner in this area,
and also will like to know any recommendation for learning conducting
models.
you can create atoms based on a lattice *after* you have read a data
file. take your data file with the water, load it into a text editor
and change the number of atom types to make room for one more atom
type and write it out again. remember that number and create atoms
for that atom type to build your diamond structure via lattice and create_atoms.
if you want to create a periodic diamond structure, then you have to
make certain that the box dimensions for your water system are
suitably commensurate with the grid defined by the lattice command for
your diamond structure.
then you should look for overlapping atoms and delete all the water
molecules where at least one atom overlaps with a carbon atom.
axel.