About ReaxFF MD simulation errors

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1

Dear Sanjib

I know ReaxFF does not need bond/angle/dihedral section.

Other simulations, I did not write bonds section.

However, I want to non-reactive bonds during ReaxFF MD simulation.

(In my data file, there are 460 non-reactive bonds and 30 reactive bonds.)

How can I do?

Best Regards.

2

In simple words: you can’t with LAMMPS/ReaxFF.

3

I don’t think Reax can consider non-reactive bond. Did you see anybody doing like this with Reax?