To whom it may concern,
I am new in LAMMPS. I wanted to model a structure which contains double partial bond, but I did not know how to do that. Does LAMMPS has extra comment for it? How can I model double or triple bonds?
I converted the materials studio model to LAMMPS with msi2lmp plug in with pcff forcefield, and in LAMMPS run, I used class 2.
Regards
To whom it may concern,
I am new in LAMMPS. I wanted to model a structure which contains double
partial bond, but I did not know how to do that. Does LAMMPS has extra
comment for it? How can I model double or triple bonds?
please refresh your understanding of how classical force fields are
constructed. classical MD programs have no idea about chemistry, all
they see is the mathematical expressions. the (force field specific)
assignment of atom types and the lookup of matching
bond/angle/dihedral/improper terms should take care of that (unless
the force field data base is missing entries).
I converted the materials studio model to LAMMPS with msi2lmp plug in with
pcff forcefield, and in LAMMPS run, I used class 2.
class 2 force fields are very complex. please read the relevant
publications for details.
axel.