A queer problem about MBONDDEF parameter in reax lib

Hi,Oleg,Thank you for your comments.You are right.The code to calculate MBONDDEF is in reax_connect.F. There is something to supply that I build the four layers Ni(111) slab in Material Studio and the distance between neighbor atoms is 2.492 Angstrom. I think the model is physical because it runs without err when I set the simulation box to be orthogonal and other condition didn’t change.

2012/10/16 <[email protected]>

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thanks in advance,