[ase-users] ReaxFF with LAMMPSrun

[Harry Thomas]

Hi,

I am trying to perform a NPT molecular dynamics calculation using the ASE / LAMMPS interface (LAMMPSrun) using a ReaxFF forcefield, however I get the following error message:

ERROR: Pair style reax/c requires atom attribute q (../pair_reaxc.cpp:371)

>From what I can tell, the ReaxFF forcefield requires charges to be defined for every atom in the LAMMPS data file, however I am not sure how to include this information in the data file with the way ASE writes it.

I was wondering if anyone would have an idea whether this is possible using the ASE / LAMMPS interface, and if not, what might be the best way of trying to resolve this issue?

Kind regards, Harry.
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