[lammps-users] how to modify reaxff parameters?

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1

Hi all,

I’m trying to use ReaxFF to simulate phase transition of an organic crystal ( hexamethylenetetraminium-3,5-dinitrobenzoate-3,5-dinitrobenzoic acid monohydrate crystal, C12 H18 N6 O6 ). I would like to modify the ReaxFF parameters in the ffield.reax file. Can anyone suggest me references?

Thank you.

Christopher

2

Have you tried a literature search?

Steve