Dear users and developlers,
I’m trying to describe the interaction of a system with 3 atoms types using three body potentials, but I got confused how to specify the parameters:
for example, if I want to use “cosine/squared” form to describe the 1-2-3 interaction which has atom type 2 in the center:
1
/
2
3
should I try something similar to :
angle_style cosine/squared
angle_coeff 1 2 3 75.0 100.0
? Thanks a lot!
2008/7/24 Bo Qiu <200210qb@…24…>:
Dear users and developlers,
I’m trying to describe the interaction of a system with 3 atoms types using three body potentials, but I got confused how to specify the parameters:
for example, if I want to use “cosine/squared” form to describe the 1-2-3 interaction which has atom type 2 in the center:
1
/
2
3should I try something similar to :
angle_style cosine/squared
angle_coeff 1 2 3 75.0 100.0
Bo:
You need to read the description of angle coefficients from the documentation:
http://lammps.sandia.gov/doc/angle_coeff.html
You define an angle “type” (which corresponds to the three types of atoms in the specific 1-2-3, or 3-2-1, order you have above); you don’t give all three atom types in the command.
–AEI
The atoms in the angle go in the data file in the Angles section.
See bench/in.rhodo and data.rhodo for an example of how
angles and their potentials are specified.
Steve