Dear LAMMPS users
Recently, I am using LAMMPS to perform MD simulations with reaxFF potential. I have a few questions. Can some of you please kindly help me on them. Thank you.
1. I found myself having difficulties in figuring out where the parameters defined in ffield.reax.mattsson comes from. I was reading the referred paper (Mattsson et al., 2010) in the file. However, it seems that the referred paper did not parameterize the potential but used one provided in Lammps (stated in the paper). Please let me know
2. Regarding the difference between reax and reax/c. In the reax fortrain implementation, there are two control flags, i.e., hbnewflag, tripflag), in which reax/c doesn't have. Further, in the LAMMPS documentation, it states that reax/c use the formulation same as the one used in CHO potential (Prof. Goddard 2008). Does it mean that reax/c has the setting of hbnewflag and triflag equal to 1 and 0, respectively? However, there are some other potential defintion needed to use other setting (e.g., hbnewflag = 0). I am curious whether or not it implies that we cannot simply use those parameters provided in potential folder with reax/c.