Dear All,
It is known the AIREBO/REBO has the capability of bond breaking and formation.
May I ask if it is possible to turn off the formation, and use the breaking only?
Basically, I just want to observe how the bonds break, but somehow some new formations pop out.
Many thanks in advance.
Dear All,
It is known the AIREBO/REBO has the capability of bond breaking and
formation.May I ask if it is possible to turn off the formation, and use the breaking
only?
please note that bond breaking/forming is not a binary process with
this model but continuous.
Basically, I just want to observe how the bonds break, but somehow some new
formations pop out.
for this you would have to use a different model and use fix bond/break.
Hi Axel,
Thanks very much for the reply.
Would you mind talking a little bit more about the “different model”? Did you mean tersoff potential? In fact, I have sp3 bonds in my model. So I may not be able to use tersoff potential.
Hi Axel,
Thanks very much for the reply.
Would you mind talking a little bit more about the "different model"? Did
you mean tersoff potential? In fact, I have sp3 bonds in my model. So I may
i think you should have a closer look at how models like AIREBO or
Tersoff work. i don't understand the sp3 remark in connection with
Tersoff.
not be able to use tersoff potential.
no, i mean a traditional classical model with explicit bonds.
http://lammps.sandia.gov/doc/fix_bond_break.html
you have to be very careful in how you set up your simulation. as
anybody that has looked closer and bond breaking/forming with ab
initio models at finite temperature can tell you, the process of a
bond breaking is not as simple as people usually describe it. you have
multiple re-crossings between would you could call bonded or
non-bonded distance before the system either sticks with the bond or
breaks it. so simply making this process irreversible might give you
are wrong distribution and the wrong dynamics.
axel.