Hi Users,
I’m in the process of learning LAMMPS and am a little confused by how pair interactions are calculated based on the pair_coeffs defined in the read_data file.
Specifically, I’m trying to understand the data.peptide file given in the examples. Based on what I’ve read here:
http://lammps.sandia.gov/doc/pair_coeff.html
to me, it seems the pair calculations are only being defined for the same atom-type interaction, e.g. atom-type_1 interacting with atom-type_1. How are the interactions for different atom-types calculated, such as atom-type_1 with atom-type_5? Are these interactions being calculated using the mixing rules as defined in the pair_modify section of the documentation?
Thank you for your time,
Casey
Hi Users,
I'm in the process of learning LAMMPS and am a little confused by how pair
interactions are calculated based on the pair_coeffs defined in the
read_data file.
Specifically, I'm trying to understand the data.peptide file given in the
examples. Based on what I've read here:
http://lammps.sandia.gov/doc/pair_coeff.html
to me, it seems the pair calculations are only being defined for the same
atom-type interaction, e.g. atom-type_1 interacting with atom-type_1. How
are the interactions for different atom-types calculated, such as
atom-type_1 with atom-type_5? Are these interactions being calculated using
the mixing rules as defined in the pair_modify section of the documentation?
correct. that is exactly the case.
for exactly that reason, i don't really like to
store force field parameters in a data file,
but use the explicit syntax of the pair_coeff
command and then place all the pair_coeff
(or other _coeff) statements into a separate
file that is then read in via "include".
cheers,
axel.