Dear all
Thank you for your attention.
I am new to LAMMPS.I want to simulate the two dimensional Mercedes-Benz (MB) model of water (Dill et al. J. Am. Chem. Soc. 1998, 120, 3166-3175).
MB potential has two parts (i) isotropic Lennard-Jones and (ii) anisotropic part, written in a completely separable form.
Anisotropic part depends on both relative distance and orientation of particles. This potential is not in built in LAMMPS.
I hope there must be some way to simulate this model in LAMMPS and you will be able to give me some valuable suggestions.
Thanking you,
Rakesh
Dear all
Thank you for your attention.
I am new to LAMMPS.I want to simulate the two dimensional Mercedes-Benz (MB)
model of water (Dill et al. J. Am. Chem. Soc. 1998, 120, 3166-3175).MB potential has two parts (i) isotropic Lennard-Jones and (ii) anisotropic
part, written in a completely separable form.
Anisotropic part depends on both relative distance and orientation of
particles. This potential is not in built in LAMMPS.I hope there must be some way to simulate this model in LAMMPS and you will
be able to give me some valuable suggestions.
there isn't much other advice than
"take a text editor and start programming"
LAMMPS is one of the easiest to
extend MD programs around.
there is already support for 3d non-spherical
interactions, so you even would have a starting point.
axel.