Dear LAMMPS users,
I have a question regarding bond order cutoff using reax/c simulations. In most of the recent papers, it is mentioned that different bond order cutoffs are used for different bonds. Traditionally, in LAMMPS, bond order cutoff is set to 0.3 which is mentioned in lmp_control file. My question is how can we set different bond order cutoffs for different bonds?
Best Regards
Raj
The bond order cutoff you can set in the control file is only used for analysis, i.e. fix reaxff/species or fix reaxff/bonds.
Dear Alex,
Thank you for the reply! I am extracting the reaction network using the software ChemTryzer! For that I am providing bond file as an input which is dumped using reaxff/bonds command. I have seen an option to specify different bonds in reaxff/species command. But I would like to specify the same for reaxff/bonds! Is it possible?? I have tried it but didn’t work! Please let me know if there is any method to give different bond orders for different bonds!
Thanks
Raj
Obviously, you need to modify the source code for these kind of adjustments.