Question on fracture of angle potential

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1

Dear all,

I am recently trying to do fracture simulation with modified morse potential, such that morse potential added with a angle potential term. For simplicity, I just chose harmonic angle style. The morse bond will break beyond its cut off radius, but the angle interaction remains. I wonder is there any way to set a cut off to angle potential? For example, the angle is denoted as \theta_ijk, where j is the center atom, can I set that once r_ij or r_jk is larger than a critical value, which may be the same value as that of morse, the angle interaction is turned off?

I am not sure whether this can be achieved through the command in the input script?

Thanks a lot.

Best,

Teng

2

There is a bond/break and bond/quartic potential that does this.
If you wanted something similar for an angle potential, you
would have to code it up. You need to do it in a way, that
you do not inject a large amount of energy into your system
at the moment the angle breaks. This is what bond/quartic does.

Steve