[ase-users] ReaxFF with LAMMPSrun

[Abhijeet Dhakane]

See this,

https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html?highlight=write%20lammps%20data#ase.io.lammpsdata.write_lammps_data

Best,
Abhijeet

On Tue, Feb 1, 2022 at 9:10 AM Harry Thomas via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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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