Dear Lammps users,
I like to calculate adsorption energy of some polymer in Fe [110] surface
and I appreciate it if you can answer my 2 questions regarding this.
1- what is the orientation comment in lattice to make [110] direction in bcc crystal:
as I know the default one is [100]= orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
but Unfortunately I am not familiar with the solid state that much and I could not figure out how to create it in lattice comment.
2- Do we have any example for the the COMPASS force field in examples of lammps ?
Thanks in advance,
Simin Pahlavi
Dear Lammps users,
I like to calculate adsorption energy of some polymer in Fe [110] surface
and I appreciate it if you can answer my 2 questions regarding this.
1- what is the orientation comment in lattice to make [110] direction in bcc crystal:
as I know the default one is [100]= orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
but Unfortunately I am not familiar with the solid state that much and I could not figure out how to create it in lattice comment.
then please grab a solid state text book and improve your familiarity. if this is relevant information to do your research correctly, it is worth spending the effort and learning it properly.
2- Do we have any example for the the COMPASS force field in examples of lammps ?
the “class2a” inputs in the tools/msi2lmp/test can be converted to LAMMPS input decks using msi2lmp with the published subset of the compass force field.
axel.