fix reax/bonds & analysis code mol_fra.c

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1

Dear lammps user:
I am trying to use the analysis code mol_fra.c which located in
LAMMPS/tools/reax to analyze the output of command 'fix reax/bonds'. I
made a little modification of the code because the atom types that it
analysed initially is different from the types in my study. But that
code need a 'Cutoff.dic' file to populate the cut-off dictionary for
each bond, where could I get that file of my study atom types?
Thanks a lot in advance.

Best regards

2

Bond order cutoffs specified in Cutoff.dic are obtained empirically,
based on minimum bond order values between a pair of atoms that can be
considered to be bonded. It is entirely up to you to specify the
cutoffs for your atom types, but 0.3 is a good general value.

Ray

3

Maybe Ray uses that tool. I imagine you have to create
the file yourself, knowing the bond lengths typical of your
model.

Steve