Dear All users
I want to use united atom force field, Can i use this type of the force
fields?
I suppose that I can use it in this way,
I have to construct my .data file that included united atoms,
For example: C instead of one C and three H(CH3),
Is it true?
Dear All users
I want to use united atom force field, Can i use this type of the force
fields?
yes. for as long as the potential function is supported, LAMMPS
doesn't know and doesn't _care_ what your atoms stand for. If you look
at simulations using peridynamics or smooth particle hydrodynamics
(both supported by LAMMPS), there the "atom" positions have actually
*nothing* to do with atoms at all. they are just sites representing
some property of a continuum.
I suppose that I can use it in this way,
I have to construct my .data file that included united atoms,
For example: C instead of one C and three H(CH3),
Is it true?
yes. but remember to use suitable united atom force field parameters
and don't forget to adjust the mass.
axel.