Dear LAMMPS users,
Hello. This is Masato Koizumi and I am using LAMMPS for my molecular dynamics simulation.
I would like to ask a question regarding the quartic bonds.
From reading the LAMMPS manual, it seems that I do not need to specify the sigma and epsilon parameters of the quartic bonds.
It seems that the default values for the sigma and epsilon LJ parameters in the quartic bond is 1.0. If yes, I would greatly appreciate if you could inform me on how I could specify the sigma and epsilon values for the quartic bonds. Thank you.
Sincerely,
Masato Koizumi
Dear LAMMPS users,
Hello. This is Masato Koizumi and I am using LAMMPS for my molecular
dynamics simulation.
I would like to ask a question regarding the quartic bonds.
From reading the LAMMPS manual, it seems that I do not need to specify the
sigma and epsilon parameters of the quartic bonds.
It seems that the default values for the sigma and epsilon LJ parameters
in the quartic bond is 1.0. If yes, I would greatly appreciate if you could
inform me on how I could specify the sigma and epsilon values for the
quartic bonds. Thank you.
you cannot. the values are hard-coded. there is no way to override them
unless you change the implementation of the quartic bond style.
axel.
Dear Dr. Axel Kohlmeyer,
Hello Dr. Kohlmeyer. Thank you for your response. If the sigma and epsilon values are fixed at 1.0, I was curious if this 1.0 is in LJ units or determined by the units specified by units command. Thank you.
Sincerely,
Masato Koizumi
Dear Dr. Axel Kohlmeyer,
Hello Dr. Kohlmeyer. Thank you for your response. If the sigma and epsilon
values are fixed at 1.0, I was curious if this 1.0 is in LJ units or
determined by the units specified by units command. Thank you.
due to the functional form of the LJ potential, it is valid for all units.
axel.