[lammps-users] fix_deform and reaxFF

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1

Hello,

I’ve used the fix_deform on a super cell lattice of some organic molecule with the reaxFF potential. The fix is to “pump” the cell and expand it, thus reducing its density uniformly.
In the end of run, i’ve noticed by visualizing the dump file (xyz) that bond breaking took place during the run, as i’ve noticed some broken and new small molecules instead of the original ones - while it certainly didn’t have to happen.

any insights ?

Thanks in advance !

2

In the end of run, i've noticed by visualizing the dump file (xyz) that bond breaking took place during the run, as i've noticed some >broken and new small molecules instead of the original ones - while it certainly didn't have to happen.

How do you know that this is incorrect behavior, given the rate at
which you expanded the box, and the nature of the ReaxFF potential?

Steve