Dear
Steve Plimpton:
i am an user of the software of lammps.i apply it to investigate the mechincal propetites of material.
recently i confronted two problems:
1. i want to use the command " bond_style table" to reflect the potential of the two certain atoms i also want to let the bond break down when the
distance of the two atoms is out of the table lists and let the L/J potential work. i also find another command "delete_bonds" which can change the topology of the atoms.but in the manual i just see is can used for potentials that can break bonds.i am not sure can it be used for the conditions that i describe to you.if it can't , i want to know how can i go access to the aim by other means .
2. i want to combine the potentials of airebo L/J bond_style table and related harmonic potentials related to angle and dihedral.i want to confirm that whether it can lead to serious
problems.
i am long for your answer
thank you
Yours Dustin
Comments below.
Steve
Dear
Steve Plimpton:
i am an user of the software of lammps.i apply it to investigate the
mechincal propetites of material.
recently i confronted two problems:
1. i want to use the command " bond_style table" to reflect the potential
of the two certain atoms i also want to let the bond break down when the
distance of the two atoms is out of the table lists and let the L/J
potential work. i also find another command "delete_bonds" which can change
the topology of the atoms.but in the manual i just see is can used for
potentials that can break bonds.i am not sure can it be used for the
conditions that i describe to you.if it can't , i want to know how can i go
access to the aim by other means .
Bond table will not break a bond. You'd need to use one of the
bond-breaking bond styles. See bond style quartic or fix bond/break.
2. i want to combine the potentials of airebo L/J bond_style table and
related harmonic potentials related to angle and dihedral.i want to confirm
that whether it can lead to serious
problems.
AIREBO is a bond-order potential which means it makes and breaks
its own bonds, without use of a bond style. If you don't know what
that means, then you should read about bond-order potentials. The
model you are describing is most likely misguided.